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Category: Materials Chemistry
,
Working Paper
, Title:

Supervariate ceramics: ice-like solids, stress-induced liquefaction, and biomineralization

, Authors: Jie Pan, Chong Wang, Jing Zhong, Hongkun Li, Zhengtao Xu, Jian Lu, Yang Yang LI
Version undefined posted 02 May 2022
Posted
May 02, 2022
10.26434/chemrxiv-2022-t149s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Spectral Trends in GC-EI-MS Data Obtained from the SWGDRUG Library and Literature: A Resource for the Identification of Unknown Compounds

, Authors: William Feeney, Arun Moorthy, Edward Sisco
Version undefined posted 02 May 2022
Posted
May 02, 2022
10.26434/chemrxiv-2022-brnzv
 
Category: Catalysis
,
Working Paper
, Title:

C-H functionalization of heterocycles with triplet carbenes via an unexpected 1,2-alkyl radical migration

, Authors: Claire Empel, Sripati Jana, Łukasz Ciszewski, Katarzyna Zawada, Chao Pei, Dorota Gryko, Rene M. Koenigs
Version undefined posted 02 May 2022
Posted
May 02, 2022
10.26434/chemrxiv-2022-2pmzq
 
Category: Catalysis
,
Review
, Title:

Strategic Enzymatic Transformations in Modern Natural Product Synthesis

, Authors: Felix Kaspar, Anett Schallmey
Version undefined posted 02 May 2022
Posted
May 02, 2022
10.26434/chemrxiv-2022-nvjkx
 
Category: Nanoscience
,
Working Paper
, Title:

In Situ Assembly of Platinum (II)-Metallopeptide Nanostructures Inhibits Energy Homeostasis and Cellular Metabolism

, Authors: Zhixuan Zhou, Konrad Maxeiner, Pierpaolo Moscariello, Siyuan Xiang, Yingke Wu, Colette J. Whitfield, Lujuan Xu, Anke Kaltbeitzel, Shen Han, David Mücke, Haoyuan Qi, Manfred Wagner, Ute Kaiser, Katharina Landfester, Ingo Lieberwirth, David Y.W. Ng, Tanja Weil
Version undefined posted 02 May 2022
Posted
May 02, 2022
10.26434/chemrxiv-2021-stf76-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Neuromorphic liquids, colloids, and gels: a review

, Authors: Noushin Raeisi Kheirabadi, Alessandro Chiolerio, Konrad Szacilowski, Andrew Adamatzky
Version undefined posted 02 May 2022
Posted
May 02, 2022
10.26434/chemrxiv-2022-03xzs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Conditional 𝛽-VAE for De Novo Molecular Generation

, Authors: Ryan Richards, Austen Groener
Version undefined posted 02 May 2022
Posted
May 02, 2022
10.26434/chemrxiv-2022-g3gvz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Remote-controlled exchange rates by photoswitchable internal catalysis of dynamic covalent bonds

, Authors: David Barsoum, Viraj Kirinda, Boyeong Kang, Julia Kalow
Version undefined posted 02 May 2022
Posted
May 02, 2022
10.26434/chemrxiv-2021-lwk72-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

2-step lignin-first catalytic fractionation with bifunctional Pd/beta-zeolite catalyst in a flow-through reactor

, Authors: Alexei Kramarenko, Alperen Uslu, Deniz Etit, Fernanda Neira DAngelo
Version undefined posted 02 May 2022
Posted
May 02, 2022
10.26434/chemrxiv-2022-bs2tt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Heavy-Atom Quantum Tunnelling in Spin Crossovers of Nitrenes

, Authors: Eric R. Heller, Jeremy O. Richardson
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-2gcgx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ligand enabled disproportionation of 1,2-diphenylhydrazine at a P(V)-center

, Authors: Simon B. H. Karnbrock, Christopher Golz, Ricardo A. Mata, Manuel Alcarazo
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-17trc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel alkyl ring-substituted octyl phenylcyanoacrylates

, Authors: Martin S. Wasilewski, Jude Al Abosy, Ahmad Albareedi, Alexis Albrecht, Cheyenne L. Angus, Shrustiben B. Brahmbhatt, Kyra J. Buenaventura, Kristi A. Debruzzi, Asha E. Farah, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-fjvn2
 
Category: Polymer Science
,
Working Paper
, Title:

Molecular Signatures of the Glass Transition in Polymers

, Authors: Tianyi Jin, Connor Coley, Alfredo Alexander-Katz
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-w83bw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Highly Congested Tertiary Alcohols via the [3,3] Radical Deconstruction of Breslow Intermediates

, Authors: Roger Machín Rivera, Nikolas Burton, Luke Call, Marshall Tomat, Vincent Lindsay
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-l60sc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove

, Authors: Qizhang Jia, B. Jill Venton, Kateri H. DuBay
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-xhr1q
 
Category: Organic Chemistry
,
Working Paper
, Title:

Heptagon-embedded π-Expanded Thieno- and N-Methylpyrrolo-pyridazines with Substantial Out-of-plane Dipole Moment

, Authors: Masato Hisada, Daiki Shimizu, Kenji Matsuda
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-cnpr2
 
Category: Chemical Education
,
Working Paper
, Title:

Development, Implementation, and Evaluation of a Graduate Student-Led Transfer Student Mentorship Program

, Authors: Audrey Reeves, Amanda Bischoff, Brice Yates, Daniel Brauer, Anne Baranger
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-15948
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction

, Authors: María Jimena Martínez, María Virginia Sabando, Axel J. Soto, Carlos Roca, Carlos Requena-Triguero, Nuria E. Campillo, Juan A. Páez, Ignacio Ponzoni
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-852tf
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Dynamic community detection decouples hierarchical timescale behavior of complex chemical systems

, Authors: Neda Zarayeneh, Nitesh Kumar, Ananth Kalyanaraman, Aurora Clark
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-3gmnp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cell-sized asymmetric phospholipid–amphiphilic protein vesicles with growth, fission, and molecule transportation

, Authors: Masato Suzuki, Koki Kamiya
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-5mjrb
 
Category: Materials Science
,
Working Paper
, Title:

Conductive SWCNT/PDMS bottlebrush elastomers for ultrasoft electronics

, Authors: Pengfei Xu, Shaojia Wang, Angela Lin, Hyun-Kee Min, Zhanfeng Zhou, Xi Huang, Helen Tran, Xinyu Liu
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-n6mp5
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Highly Stereoselective Claisen-Sakurai Approach to Densely Functionalized Cyclopentenols

, Authors: Matthew Cook, Ksenia Stankevich
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-t2lkm
 
Category: Energy
,
Working Paper
, Title:

Conductivity enhancement within garnet-rich polymer composite electrolytes via the addition of succinonitrile

, Authors: Vanita Vanita, Aamir Iqbal Waidha, Sandeep Yadav, Joerg J. Schneider, Oliver Clemens
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-t31zg
 
Category: Chemical Education
,
Working Paper
, Title:

Improving education in electrochemistry via a modeling approach and focusing on green chemistry applications

, Authors: Rosaria Ciriminna, Mina Ghahremani, Fahimeh Varmaghani, Babak Karimi, Mario Pagliaro
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-sl1mp
 
Category: Energy
,
Working Paper
, Title:

The role of lead precursors in driving competitive crystallization reactions during the formation of 2D perovskites

, Authors: Leo Sahaya Daphne Antony, Gianluca Grimaldi, Lukas Helmbrecht, Arno van der Weijden, Imme Schuringa, Juliane Borchert, Bruno Ehrler, Willem L. Noorduin, Esther Alarcon-Llado
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-djp7h
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An [FeIII8] molecular oxyhydroxide

, Authors: Euan Brechin, Daniel Cutler, Marco Coletta, Mukesh Singh, Angelos Canaj, Laura McCormick, Simon Coles, Jürgen Schnack
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-bqwk3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Anomalous excited state behaviour of purine tautomers -- an excited dynamics study

, Authors: Satyajit Mandal, Varadharajan Srinivasan
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-qxsm5
 
Category: Catalysis
,
Working Paper
, Title:

Decoding Regioselective Reaction Mechanism of the Gentisic Acid Catalyzed by Gentisate 1,2-Dioxygenase Enzyme

, Authors: Rounak Nath, Rabindranath Manna, Ankan Paul
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-g93hr
 
Category: Catalysis
,
Working Paper
, Title:

Plasmonic Photocatalysis in Aqueous Solution: Assessing the Contribution of Thermal Effects and Evaluating the Role of Photogenerated ROS

, Authors: Yoel Negrín-Montecelo, Charlène Brissaud, Jean-Yves Piquemal, Alexander O. Govorov, Miguel A. Correa-Duarte, Lucas V. Besteiro, Miguel Comesana-Hermo
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-h8fwt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Coupled interfacial and bulk kinetics govern the timescales of multiphase ozonolysis reactions

, Authors: Megan Willis, Kevin Wilson
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-k2snf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid GC-MS as a Screening Tool for Forensic Fire Debris Analysis

, Authors: Briana Capistran, Edward Sisco
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-qs19c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

, Authors: Ina Poehner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-da-Silva, Maria Paola Costi, Alberto Venturelli, Rebecca Wade
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2021-9fpln-v5
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic Carbene Transfer Using Diazirines

, Authors: Nicholas Porter, Emma Danelius, Tamir Gonen, Frances Arnold
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-9v4j1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls

, Authors: Steven Fried, Chu Zheng, Yuezhi Mao, Thomas Markland, Steven Boxer
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-f01l4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective para-C(sp2)-H Functionalization of Alkyl Benzene Derivatives via Cooperative Catalysis of Gold/Chiral Bronsted Acid

, Authors: Xun-Shen Liu, Zhiqiong Tang, Zhikun Zhang, Lei Zhao, Lu Liu
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-1k4nt
 
Category: Catalysis
,
Working Paper
, Title:

Solvent Dependence on Cooperative Vibrational Strong Coupling and Cavity Catalysis

, Authors: Jaibir Singh, Jyoti Lather, Jino GEORGE
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-vmwn0
 
Category: Energy
,
Working Paper
, Title:

Enhancing the capacity of supercapacitive swing adsorption CO2 capture by tuning charging protocols

, Authors: Trevor Binford, Grace Mapstone, Israel Temprano, Alexander Forse
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-1c73h-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Activation of Alkyl Chlorides Enabled by Zirconocene and Photoredox Catalysis

, Authors: Toshimasa Okita, Kazuhiro Aida, Keisuke Tanaka, Eisuke Ota, Junichiro Yamaguchi
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-5n811
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of Machine Learning Models to Predict a Chemical’s Anti-SARS-CoV-2 Activities

, Authors: Beihong Ji, Yuhui Wu, Elena N Thomas, Jocelyn N Edwards, Xibing He, Junmei Wang
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-bckn8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Linker-dependent folding rationalizes PROTAC cell permeability

, Authors: Vasanthanathan Poongavanam, Yoseph Atilaw, Stephan Siegel, Anja Giese, Lutz Lehmann, Daniel Meibom, Mate Erdelyi, Jan Kihlberg
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-2gg11
 
Category: Energy
,
Working Paper
, Title:

Connecting material properties and redox flow cell cycling performance through analytical zero-dimensional models

, Authors: Bertrand Neyhouse, Jonathan Lee, Fikile Brushett
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-p2ljr
 
Category: Catalysis
,
Working Paper
, Title:

Active states during the reduction of CO2 by an MoS2 electrocatalyst

, Authors: Khagesh Kumar, Sasawat Jamnuch, Leily Majidi, Saurabh Misal, Alireza Ahmadiparidari, Michael Dato, George Sterbinsky, Tianpin Wu, Amin Salehi-Khojin, Tod Pascal, Jordi Cabana
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-zpl7n
 
Category: Catalysis
,
Working Paper
, Title:

Unraveling the Electrocatalytic Reduction Mechanism of Enols on Copper in Aqueous Media

, Authors: Zhihao Cui, Xing'an Dong, Sung Gu Cho, Weidong Dai, Fan Dong, Anne C. Co
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-bmhx1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Increased CO2 affinity and adsorption selectivity in MOF-801 fluorinated analogues

, Authors: Diletta Morelli Venturi, Maria Sole Notari, Roberto Bondi, Edoardo Mosconi, Waldemar Kaiser, Giorgio Mercuri, Giuliano Giambastiani, Andrea Rossin, Marco Taddei, Ferdinando Costantino
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-vprhs
 
Category: Catalysis
,
Working Paper
, Title:

E-selective Semi-hydrogenation of Alkynes Under Mild Conditions by a Diruthenium Hydride Complex

, Authors: Cody Bernard Beek, Lars Killian, Martin Lutz, Markus Weingarth, Arun Asundi, Ritimukta Sarangi, Robertus J. M. Klein Gebbink, Daniël Laurens Broere
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-b8hnr
 
Category: Organic Chemistry
,
Working Paper
, Title:

One Stone Three Birds: Regiodivergent Access to Amino-Substituted Benzophospholes and Their Structure–Property Relationships

, Authors: Jiahao Zhu, Lili Wang, Zheng Duan
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-vkm6h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Sequence Specific Phosphopeptide Enrichment of ZAP-70 regulatory motifs using epitope-imprinted polymer complements

, Authors: Anil Incel, Sudhirkumar Shinde, Ignacio A. Diez, Maria M. Stollenwerk, Ole N. Jensen, Börje Sellergren
Version undefined posted 04 May 2022
Posted
May 04, 2022
10.26434/chemrxiv-2022-bzkrq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemical Synthesis of (2E,4Z)-5-(anthracen-9-yl)-2-cyanopenta-2,4-dienamide

, Authors: RABIH O. AL-KAYSI, Raghad Almuzarie, Imadul Islam, Christopher J. Bardeen
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-mggxf
 
Category: Chemical Education
,
Working Paper
, Title:

Anomalous viscosity of a racemate: a simple experiment demonstrating chirally induced spin selectivity

, Authors: Ekin Daplan, Umberto Terranova, Luca Turin
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-kt9v3-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Flexible CO2 sensor architecture with selective nitrogen functionalities by one-step laser-induced conversion of versatile organic ink

, Authors: Huize Wang, Charles Otieno Ogolla, Gyanendra Panchal, Marco Hepp, Simon Delacroix, Daniel Cruz, Danny Kojda, Jim Ciston, Colin Ophus, Axel Knop-Gericke, Klaus Habicht, Benjamin Butz, Volker Strauss
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-6dlsg
 
Category: Catalysis
,
Working Paper
, Title:

Thioester Mediated Biocatalytic Amide Bond Synthesis with In Situ Thiol Recycling

, Authors: Christian Schnepel, Laura Rodriguez-Perez, Yuqi Yu, Antonio Angelastro, Rachel S. Heath, Max Lubberink, Francesco Falcioni, Keith Mulholland, Martin A. Hayes, Nicholas J. Turner, Sabine L. Flitsch
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-sqnl1-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hidden dynamics of noble-metal-bound thiol monolayers revealed by SERS-monitored entropy-driven exchange of cysteine isotopologues

, Authors: Marcin Witkowski, Agata Królikowska, Janusz Cukras, Wojciech Dzwolak
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-ql9f8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Two types of liquid phase separation induced by soft centrifugation in aqueous ethyl acetate using ethanol as co-solvent

, Authors: Helmut Coelfen, Rose Rosenberg, Dirk Haffke, Simon Stemplinger, Thomas Zemb, Dominik Horinek
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-mpgk2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Protein-Induced Delubrication: How plant-based and dairy proteins affect mouthfeel

, Authors: Sorin-Cristian Vladescu, Maria Gonzalez Agurto, Connor Myant, Michael Boehm, Stefan Baier, Gleb Yakubov, Guy Carpenter, Tom Reddyhoff
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-hjg68
 
Category: Catalysis
,
Working Paper
, Title:

An Asymmetric sp3–sp3 Cross-Electrophile Coupling Using Biocatalysis

, Authors: Haigen Fu, Jingzhe Cao, Tianzhang Qiao, Yuyin Qi, Simon Charnock, Samuel Garfinkle, Todd Hyster
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-38pd0
 
Category: Catalysis
,
Working Paper
, Title:

Palladium Nanocrystals-embedded Covalent Organic Framework (Pd@COF) as Efficient Catalyst for Heck Cross-Coupling Reaction

, Authors: Hani Nasser Abdelhamid, Ahmed R Abdellah, Abu-Bakr AAM El-Adasy, Ahmed A Atalla, Kamal I Ali
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-jhv7t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Density Layering During Gaseous Diffusion in Carbon Nanotubes: An Analytic Model

, Authors: Douglas Barlow, Fenner Colson
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-zlxws
 
Category: Nanoscience
,
Working Paper
, Title:

Direct imaging of the alternating disordered and crystalline structure of cellulose fibrils via super-resolution fluorescence microscopy

, Authors: Mouhanad Babi, Anthony Palermo, Tiffany Abitbol, Ayodele Fatona, Victoria Jarvis, Akanksha Nayak, Emily Cranston, Jose Moran-Mirabal
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-0jqng
 
Category: Nanoscience
,
Working Paper
, Title:

Cell Wall Disintegration Induces Dent Formation on Wood Nanocellulose Surfaces: the Origin of Diverse Defects in Sustainable Fibrillar Materials

, Authors: Tomoki Ito, Kazuho Daicho, Shuji Fujisawa, Tsuguyuki Saito, Kayoko Kobayashi
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-8pc03
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Microwave-assisted radiolabelling of 52Mn-porphyrins: applications in cell and liposome radiolabelling

, Authors: Peter J. Gawne, Sara M. A. Pinto, Karin M. Nielsen, George P. Keeling, Mariette M. Pereira, Rafael T. M. de Rosales
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2021-v8wm5-v2
 
Category: Catalysis
,
Working Paper
, Title:

Pd-Au nanostructured electrocatalysts with tunable compositions for formic acid oxidation

, Authors: Elena Plaza-Mayoral, Inês Jordão Pereira, Kim Nicole Dalby, Kim Degn Jensen, Ib Chorkendorff, Hanne Falsig, Paula Sebastián-Pascual, María Escudero-Escribano
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-br3z6-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Controlled microfluidic droplet acoustoinjection on one chip

, Authors: Christoph Frey, Jacqueline A. De Lora, Timotheus Jahnke, Yuanzhen Wang, Sebastian Weber, Ilia Platzman, Joachim P. Spatz
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-j66dm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Elucidation of Complex Triplet Excited State Dynamics in Pd(II) Biladiene Tetrapyrroles

, Authors: Shea Martin, Gil Repa, Robert Hamburger, Craig Pointer, Kaytlin Ward, Trong-Nhan Pham, Maxwell Martin, Joel Rosenthal, Lisa Fredin, Elizabeth Young
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-25r49
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Kinetic Model for Predicting Trace Gas Uptake and Reaction

, Authors: Kevin Wilson, Alexander Prophet, Megan Willis
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-m88b6
 
Category: Materials Chemistry
,
Working Paper
, Title:

3D and 2D aromaticies: Like oil and water? The case of benzocarborane derivatives and 3D/3D fusions

, Authors: Miquel Solà, Jordi Poater, Francesc Teixidor, Clara Viñas
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-b7vj8-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Heteromultivalency enables enhanced detection of nucleic acid mutations

, Authors: Brendan Deal, Rong Ma, Hiroaki Ogasawara, James Kindt, Khalid Salaita
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-m25t1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Lewis Acid Mediated Coupling of Silyloxyallylsilanes and Ortholactones: A Convergent, Fragment-Coupling Approach to Functionalized Spiroketals

, Authors: Kate Marshall, Matthew Cook
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-0mk48
 
Category: Physical Chemistry
,
Working Paper
, Title:

Two-Dimensional Confinement for Generating Thin Single Crystals for Time-Resolved Electron Diffraction and Spectroscopy: An Intramolecular Proton Transfer Study

, Authors: Hyein Hwang, Vandana Tiwari, Hong-Guang Duan, Simon F. Bittmann, Friedjof Tellkamp, Ajay Jha, R. J. Dwayne Miller
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-w7tlg
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Alkyne insertion into Cu-Al bonds: control of regio-/stereo-chemistry and selective functionalization to form copper acyl compounds

, Authors: Caitilín McManus, Simon Aldridge
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-90lb7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective reductions of ketones in the presence of aldehydes with Chiralidon a superabsorbed alcohol dehydrogenase - a "green" metal free alternative to the Luche-reduction

, Authors: Guenter Jeromin, Eugen Huber
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-hthz6
 
Category: Nanoscience
,
Working Paper
, Title:

Mussel-Inspired Surface Coating to Stabilize and Functionalize Supramolecular J-Aggregate Nanotubes Composed of Amphiphilic Cyanine Dyes

, Authors: Yipeng Zhang, He Lou, Wei Zhang, Mingfeng Wang
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-n1zb4-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

A 3D Printer in the lab: not only a toy

, Authors: vittorio saggiomo
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-fh28b-v2
 
Category: Catalysis
,
Review
, Title:

A Review on Removal of Carbon Dioxide (CO2) using Zeolitic Imidazolate Frameworks: Adsorption and Conversion via Catalysis

, Authors: Hani Nasser Abdelhamid
Version undefined posted 05 May 2022
Posted
May 05, 2022
10.26434/chemrxiv-2022-k23gz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel alkoxy ring-substituted octyl phenylcyanoacrylates

, Authors: David R. Graykowski, Marlena D. Hadas, Marianna C. Haddad, Jacqueline Jimenez, Marcelina A. Skowronski, Jade D. Smith, Brendan S. Van Voorhis, Zoe M. Varsbergs, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-q4h2z
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Cathode Side Transport Phenomena Investigation and Multi-Objective Optimization of a Tapered Parallel Flow Field PEMFC

, Authors: Mehrdad Ghasabehi, Ali Jabbary, Mehrzad Shams
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-sd8r8-v2
 
Category: Catalysis
,
Working Paper
, Title:

Moving Beyond Cyanoarene Thermally Activated Delayed Fluorescence Compounds as Photocatalysts: An Assessment of the Performance of a Pyrimidyl Sulfone Photocatalyst in Comparison to 4CzIPN

, Authors: Megan Bryden, Francis Millward, Tomas Matulaitis, Dongyang Chen, Marco Villa, Andrea Fermi, Sultan Cetin, Paola Ceroni, Eli Zysman-Colman
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-n4pvq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Hidden ordered structure in the archetypical Fe(pyrazine)[Pt(CN)4 ] spin-crossover porous coordination compound

, Authors: Angel Fernandez Blanco, Lorenzo A. Mariano, Lucia Piñeiro-López, Jose Antonio Real, Jose Sanchez Costa, Roberta Poloni, Jose Alberto Rodríguez-Velamazán
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-qfvhx
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Dimensionless parameters and numbers controlling PFAS transport in unsaturated porous media

, Authors: Wentao Jiao, Xiaoxing Li, Mingxiu Zhan, Rui Wu, Yongping Shan, Chenchen Zhang, Yongguang Yin, John Giesy
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-05mbp-v2
 
Category: Catalysis
,
Working Paper
, Title:

Force-based method to determine the potential dependence in electrochemical barriers

, Authors: Sudarshan Vijay, Georg Kastlunger, Joseph A Gauthier, Anjli Patel, Karen Chan
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-lm0f7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Adsorption Free Energy Predicts Amyloid Protein Nucleation Rates

, Authors: Zenon Toprakcioglu, Ayaka Kamada, Thomas Michaels, Mengqi Xie, Johannes Krausser, Jiapeng Wei, Andela Saric, Michele Vendruscolo, Tuomas Knowles
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-tjrtf
 
Category: Nanoscience
,
Working Paper
, Title:

Tailoring CsPbBr3 Growth Via Non-Polar Solvent Choice and Heating Method

, Authors: Hediyeh Zamani, Tsung-Hsing Chiang, Kaylie R. Klotz, Annie J. Hsu, Mathew M. Maye
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-pm4zp
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Cyclooctatetraenide-Based Single-Ion Magnets Featuring Bulky Cyclopentadienyl Ligand

, Authors: Maciej Damian Korzyński, Moritz Bernhardt, Vladyslav Romankov, Jan Dreiser, Guy Matmon, Fabrice Pointillart, Boris Le Guennic, Olivier Cador, Christophe Copéret
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-js6j0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Vaping Cannabinoid Acetates Leads to Ketene Formation

, Authors: Robert Strongin, Kaelas Munger, Robert Jensen
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-v379b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Photo-triggered Wittig-Cyclization for Detecting and Sequencing 5-Formylcytidine in RNA

, Authors: Liang Cheng, Xiao-Yang Jin, Zu-Rui Huang, Da-Li Han, Li-Jun Xie, Li Liu
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-4sdvl
 
Category: Organic Chemistry
,
Working Paper
, Title:

A revised synthesis of 6-alkoxy-2-aminopurines with late-stage convergence allowing for increased molecular complexity

, Authors: Lavleen Mader, John Hayward, Lisa Porter, John Trant
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-zsk82
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

, Authors: Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-ls796
 
Category: Catalysis
,
Working Paper
, Title:

Nitrile, Imine and Amide Reduction Using Tropylium Catalyst

, Authors: Son Hoai Doan, Thanh Vinh Nguyen
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-83rhp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Development of a novel PKC ligand using machine learning model: synthesis and PKC surrogate binding of the simplified analogues of alotaketals

, Authors: Jumpei Maki, Asami Oshimura, Chihiro Tsukano, Ryo Yanagita, Yutaka Saito, Yasubumi Sakakibara, Kazuhiro Irie
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-fnqnj
 
Category: Polymer Science
,
Working Paper
, Title:

Ring-Opening Metathesis Polymerization of Pyridinonorbornenes Synthesized from 2,3-Pyridynes

, Authors: Sarah N. Hancock, Nattawut Yuntawattana, Sara M. Valdez, Quentin Michaudel
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-xn8dq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Magnetic and Electronic Structural Properties of the S3 State of Nature’s Water Oxidising Complex: A Combined Study in ELDOR-Detected Nuclear Magnetic Resonance Spectral Simulation and Broken Symmetry Density Functional Theory

, Authors: Ciarán J. Rogers, Olivia Hardwick, Thomas A. Corry, Felix Rummel, David Collison, Alice M. Bowen, Patrick J. O'Malley
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-9t3vx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Thermally activated and aggregation-regulated excitonic coupling enable emissive high-lying triplet excitons

, Authors: Tao Wang, Joydip De, Sen Wu, Abhishek Kumar Gupta, Eli Zysman-Colman
Version undefined posted 06 May 2022
Posted
May 06, 2022
10.26434/chemrxiv-2022-9kzrg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exploring the Combinatorial Explosion of Amine–Acid Reaction Space via Graph Editing

, Authors: Rui Zhang, Babak Mahjour, Tim Cernak
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-917k5
 
Category: Nanoscience
,
Working Paper
, Title:

Ortho-substituted aryldiazonium design for defect configuration-controlled photoluminescent functionalization of chiral single-walled carbon nanotubes

, Authors: Boda Yu, Sadahito Naka, Haruka Aoki, Koichiro Kato, Tsuyohiko Fujigaya, Tomohiro Shiraki
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-3hspc
 
Category: Materials Science
,
Working Paper
, Title:

Crystallize it before it diffuses: Kinetic stabilization of thin-film phosphorus-rich semiconductor CuP2

, Authors: Andrea Crovetto, Danny Kojda, Feng Yi, Karen N. Heinselman, David A. LaVan, Klaus Habicht, Thomas Unold, Andriy Zakutayev
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-dr12s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

In-situ Multi-Mode Extraction (iMME) sampler for a wide-scope multi-residue analysis of > 100 chemicals of emerging concern (CEC) and antimicrobial resistance genes in the aqueous environment in urban areas and remote (off-the-grid) locations

, Authors: Natalie Sims, Elizabeth Holton, Edward Archer, Merelize Botes, Gideon Wolfaardt, Barbara Kasprzyk-Hordern
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-cx0xm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanochemical synthesis of inverse vulcanized polymers

, Authors: Peiyao Yan, Wei Zhao, Fiona McBride, Diana Cai, Joseph Dale, Veronica Hanna, Tom Hasell
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-j603q-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbodiimide-induced formation of transient polyether cages

, Authors: Mohammad Mosharraf Hossain, Isuru M. Jayalath, Renuka Baral, C. Scott Hartley
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-m6ngp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions

, Authors: Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-gl6hq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Identification of Potential SARS-CoV-2 Inhibitors Using Flexible Docking Based Drug Repurposing of Antivirals

, Authors: Luke Warrensford, Amanda Pittman, Fiona Kearns, Jordan Hale, Kira Astronskas, Steven Austin, Ryan Young, Louise Allcock, Sarah Dietrick, Bill Baker, Henry Lee Woodcock
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-3zrrl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Interactive Software for Visualization of Non-Targeted Mass Spectrometry Data – FluoroMatch Visualizer

, Authors: Jeremy Koelmel, Paul Stelben, David Godri, Jiarong Qi, Carrie McDonough, David Dukes, Juan Aristizabal-Henao, John Bowden, Sandi Sternberg, Emma Rennie, Krystal Godri Pollitt
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-p5l50
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemosensitivity–Gene Expression Correlations and Functional Enrichment Analysis Provide Insight into the Mechanism of Action of a Platinum–Acridine Anticancer Agent

, Authors: Haoqing Wu, Ulrich Bierbach
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-191l3
 
Category: Materials Science
,
Working Paper
, Title:

Charge Transfer in Metallocene Intercalated Transition Metal Dichalcogenides

, Authors: Ding-Yuan Kuo, Peter Rice, Simone Raugei, Brandi Cossairt
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-tvhsr
 
Category: Energy
,
Review
, Title:

Review of Technical Criteria for High-Impact Battery Applications with Examples of Industry Performance

, Authors: Sterling Baird
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-s9gq1
 
Category: Energy
,
Working Paper
, Title:

Cell-level Comparisons between Literature and Industry for Lithium-Sulfur, Lithium-Ion, Lithium-Oxygen, and other Next-Generation Batteries

, Authors: Sterling Baird
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-93bbn
 
Category: Materials Science
,
Working Paper
, Title:

Highly stretchable ionically crosslinked acrylate elastomers based on polyelectrolyte complexes

, Authors: Hongyi Cai, Zhongtong Wang, Yuval Vidavsky, Meredith N. Silberstein
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-3nvt6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polymer-Bound Halogen Bonding Organocatalysis

, Authors: Raffaella Papagna, Dana Kutzinski, Stefan Huber
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-1gjxb
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Principles of Alternating Access in LeuT-fold Transporters: Commonalities and Divergences

, Authors: Diego del Alamo, Jens Meiler, Hassane Mchaourab
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-nk6h3
 
Category: Materials Science
,
Working Paper
, Title:

A Density Functional Theory Study of two-dimensional post-transition metal chalcogenides and halides for interfacial charge transport in Perovskite Solar Cells

, Authors: Sri Kasi Matta, Cheng Tang, Anthony O'Mullane, Aijun Du, Salvy P Russo
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-7kxdc-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Nutrient recovery from wastewater in India: A perspective from mass and energy balance for a sustainable circular economy

, Authors: Sarath C. Gowd, Deepak Kumar, Richen Lin, Karthik Rajendran
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-ncbb2-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Activating the potent antimicrobial activities of gold nanoclusters against multidrug resistant Pseudomonas aeruginosa

, Authors: William Ndugire, Dang Truong, N.G. Hasitha Raviranga, Jingzhe Lao, Olof Ramstrom, Mingdi Yan
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-cvfkx-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Life Cycle Assessment of CO2 emission from Multigeneration of Water-Electricity-Ammonia Scheme using Sunlight in arid/semi-arid region and Seawater through Pipeline

, Authors: Takaya Ogawa, Yoko Imamura, Masaki Yoshida, Keiichi N. Ishihara, Ryuichi Fukuhara, Maisa'a W. Shammout, Mohammad R. Shatanawi, Eiji Yamasue
Version undefined posted 09 May 2022
Posted
May 09, 2022
10.26434/chemrxiv-2022-2fh88
 
Category: Materials Science
,
Working Paper
, Title:

Diadiponitrilelithium hexafluorophosphate: a soft-Solid Co-Crystalline Electrolyte Combining Advantages of Organic and Ceramic Electrolytes

, Authors: Prabhat Prakash, Birane Fall, Jordan Aguirre, Parameswara Rao Chinnam, Sumanth Chereddy, Dmitriy Dikin, Arun Venkatnathan, Stephanie L. Wunder, Michael J. Zdilla
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2021-n0d4x-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel phenoxy and benzyloxy ring-substituted octyl phenylcyanoacrylates

, Authors: Zena Ahmad, Burcin Asilturk, Dana R. Fasman, Erin R. Hocker, Sean P. Markey, Karina Martinez, Aisha Owens, Jasmine S. Ramirez, Oscar Rios, David Villegas, Jack N. Wiley, Lindsay M. Winders, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-clqmd
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

OOPS, the Ontology for Odor Perceptual Space: from molecular composition to sensory attributes of odor objects

, Authors: Alice Roche, Nathalie Mejean Perrot, Thierry Thomas-Danguin
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-lxdk2
 
Category: Catalysis
,
Working Paper
, Title:

Equipping data-driven experiment planning for Self-driving Laboratories with semantic memory: case studies of transfer learning in chemical reaction optimization

, Authors: Riley Hickman, Jurgis Ruža, Loïc Roch, Hermann Tribukait, Alberto García-Durán
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-jt4sm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Effect of lipophilicity in oxyanions responsive Eu(III) complexes

, Authors: Laura Grenier, Lea G Nielsen, Thomas Just Sørensen
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-476ct
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Laser-assisted surface activation for the fabrication of flexible non-enzymatic Cu-based sensors

, Authors: Evgeniia Khairullina, Karolis Ratautas, Maxim Panov, Vladimir Andriianov, Sarunas Mickus, Alina Manshina, Gediminas Račiukaitis, Ilya Tumkin
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-c0b4t
 
Category: Analytical Chemistry
,
Working Paper
, Title:

When it is too much: Identifying butamben excess on the surface of pharmaceutical preformulation samples by Raman mapping

, Authors: Hery Mitsutake, Gustavo Henrique Rodrigues da Silva, Eneida de Paula, Márcia Cristina Breitkreitz
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-5xrlm
 
Category: Organic Chemistry
,
Working Paper
, Title:

A sustainable approach to amide bond formation via C-O bond cleavage of simple esters in water

, Authors: Nanthini Rajendran, Kiruthigadevi Kamaraj, Saranya Janakiraman, Mary Saral A, Pierre. H. Dixneuf, Charles Beromeo Bheeter
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-7mtgp-v2
 
Category: Materials Science
,
Working Paper
, Title:

Exploration of NaSICON Frameworks as Calcium-ion Battery Electrodes

, Authors: Dereje Bekele Tekliye, Ankit Kumar, Xie Weihang, Thelakkattu Devassy Mercy, Pieremanuele Canepa, Gopalakrishnan Sai Gautam
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-srdq9
 
Category: Organic Chemistry
,
Working Paper
, Title:

A General Entry to Ganoderma Meroterpenoids: Synthesis of Lingzhiol via Photoredox Catalysis

, Authors: Thomas Magauer, Alexander Rode, Klaus Wurst
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-svqft
 
Category: Catalysis
,
Working Paper
, Title:

Identification of the catalytically dominant iron environment in iron- and nitrogen-doped carbon catalysts for the oxygen reduction reaction

, Authors: Lingmei Ni, Charlotte Gallenkamp, Stephan Wagner, Eckhard Bill, Vera Krewald, Ulrike I. Kramm
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-td60c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Visualization of Electron Density Changes Along Chemical Reaction Pathways

, Authors: Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth Nicholas, Robert Cichewicz, Zhibo Yang, Yihan Shao
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-tfqnn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformational energy benchmark for longer n-alkane chains

, Authors: Sebastian Ehlert, Stefan Grimme, Andreas Hansen
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-cfqhh-v2
 
Category: Energy
,
Working Paper
, Title:

Beneficial vs. Inhibiting Passivation by the Native Lithium Solid Electrolyte Interphase Revealed by Electrochemical Li+ Exchange

, Authors: Gustavo M. Hobold, Kyeong-Ho Kim, Betar M. Gallant
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-j04d3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Oxidative coupling for facile, stable carbon modification with DNA and proteins

, Authors: Amruta Karbelkar, Rachel Ahlmark, Gang Fan, Victoria Yang, Ariel Furst
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-bt457
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Towards a circular economy: sustainability assessment of biorefineries for green energy and polyphenolic production from biomass

, Authors: Oseweuba Okoro, Lei Nie, Daria Podstawczyk, Amin Shavandi
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-gl832
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An In Silico Explainable Multi-Parameter Optimization Approach for De Novo Drug Design Against Proteins from Central Nervous System

, Authors: Navneet Bung, Sowmya Ramaswamy Krishnan, Arijit Roy
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-s9l6x-v3
 
Category: Catalysis
,
Working Paper
, Title:

Role of electronic structure on nitrate reduction to ammonium: a periodic journey

, Authors: O. Quinn Carvalho, Rylee Marks, Hoan K.K. Nguyen, Molly E. Vitale-Sullivan, Selena C. Martinez, Liney Arnadottir, Kelsey A. Stoerzinger
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-2mnkx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications

, Authors: Katarina Brlec, Kieran B. Spooner, Jonathan M. Skelton, David O. Scanlon
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-zk09d
 
Category: Materials Chemistry
,
Working Paper
, Title:

Rediscovering N-Methyltetranitropyrrole – A Versatile High Energy Material via Facile Two-step Eco-friendly Synthetic Approach

, Authors: Vikranth Thaltiri, Shanmugapriya V, Yadagiri Thigulla, Pradeepta Panda
Version undefined posted 10 May 2022
Posted
May 10, 2022
10.26434/chemrxiv-2022-q841n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Chemical catalyst/protein hybrid as artificial histone-modifying enzyme for epigenome manipulation

, Authors: Akiko Fujimura, Hisashi Ishida, Tamiko Nozaki, Yuto Azumaya, Tadashi Ishiguro, Tomoya Kujirai, Hitoshi Kurumizaka, Hidetoshi Kono, Kenzo Yamatsugu, Shigehiro Kawashima, Motomu Kanai
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-xt610
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accelerated Solid Phase Glycan Synthesis ASGS

, Authors: Yasmeen Bakhatan, Israel Alshanski, Chieh-Kai Chan, Wei-Chih Lo, Po-Wei Lu, Pin-Hsuan Liao, Cheng-Chung Wang, Mattan Hurevich
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-fd1hj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Accurate is Density Functional Theory for Molecules in Electric Fields?

, Authors: Tarek Scheele, Tim Neudecker
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-db090-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Sequence-controlled polyhydroxyurethanes with tunable regioregularity obtained from biobased vicinal bis-cyclic carbonates

, Authors: Victor Salvado, Marc Dolatkhani, Etienne Grau, Thomas Vidil, Henri Cramail
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-m5fv2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MoBioTools: A Toolkit to Setup QM/MM Calculations

, Authors: Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan Jose Nogueira
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-cncp2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Calculation of mass spectra with the QCxMS method for negatively and multiply charged molecules

, Authors: Jeroen Koopman, Stefan Grimme
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-w5260
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Absolute binding free energy calculations improve enrichment of actives in virtual compound screening

, Authors: Mudong Feng, Michael Gilson, Germano Heinzelmann
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-mg7hm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intense Molar Circular Dichroism in Fully Conjugated All-Carbon Macrocyclic 1,3-Butadiyne Linked pseudo-meta [2.2]Paracyclophanes

, Authors: Eric Sidler, Patrick Zwick, Charlotte Kress, Ksenia Reznikova, Olaf Fuhr, Dieter Fenske, Marcel Mayor
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-79ct4-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Templating Effect of Diammonium Cations on Structural and Optical Properties of Lead Bromide Perovskites

, Authors: Lorenzo Malavasi, Rossella Chiara, Marta Morana, Benedetta Albini, Pietro Galinetto, Annamaria Petrozza, Giulia Folpini, Andrea Olivati, Laura Chelazzi, Samuele Ciattini, Elvira Fantechi
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-llgw3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Novel superhard tetragonal BCN from crystal chemistry and first principles

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-qf1xl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A computational investigation on the correlation of structure, stability, and reactivity of neutral and charged mono- and di-aluminium doped linear carbon chains (Al1,2C¬1-7)

, Authors: surajit maity, Jarupula Ramesh
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-v2nhx
 
Category: Materials Science
,
Working Paper
, Title:

Influence of structural dynamics on cell uptake investigated with single-chain polymeric nanoparticles

, Authors: Suiyang Liao, Lixia Wei, Arthur Boucheza, Francesco Stellacci
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-d0f7d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding the differences of Danusertib’s Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified Using Conventional and Enhanced Molecular Dynamics Simulations.

, Authors: Felipe Bravo-Moraga, Mauricio Bedoya Tabares, Ariela Vergara-Jaque, Jans Alzate-Morales
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-fw0x5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Double-Lariat Caged Morpholino Oligonucleotides for Optical Gene Silencing

, Authors: Sankha Pattanayak, Alexander Deiters, James Chen
Version undefined posted 11 May 2022
Posted
May 11, 2022
10.26434/chemrxiv-2022-z6shp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel bromo, chloro, fluoro, and iodo ring-substituted octyl phenylcyanoacrylates

, Authors: Aleksandra D. Deren, Luke R. Bench, Daniyal Chaudhary, Antoinette M. Defrenza, Ava E. Devaney, Shayla M. Emmett, Kristen Folkes, Jigisha J. Gohel, Mylena G. de S. Sena Sena, Omair S. Hussain, Massie Jones, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-208k9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.

, Authors: Nicole E. Avalon, Jordan Nafie, Carolina De Marco Verissimo, Luke C. Warrensford, Sarah G. Dietrick, Amanda R. Pittman, Ryan M. Young, Fiona L. Kearns, Tracess Smalley, Jennifer M. Binning, John P. Dalton, Mark P. Johnson, H. Lee Woodcock, A. Louise Allcock, Bill J. Baker
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-bjcfb-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Aza-SAHA Derivatives are Selective Histone Deacetylase 10 Chemical Probes That Inhibit Polyamine Deacetylation and Phenocopy HDAC10 Knockout

, Authors: Raphael R. Steimbach, Corey J. Herbst-Gervasoni, Severin Lechner, Tracy Murray Stewart, Glynis Klinke, Johannes Ridinger, Magalie Géraldy, Gergely Tihanyi, Jackson R. Foley, Ulrike Uhrig, Bernhard Kuster, Gernot Poschet, Robert A. Casero, Guillaume Médard, Ina Oehme, David W. Christianson, Nikolas Gunkel, Aubry K. Miller
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2021-37shs-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Droperidol as a Potential Inhibitor of Acyl-homoserine Lactone Synthase from A. baumannii: Insights from Virtual Screening, MD Simulations and MM/PBSA Calculations

, Authors: Rajat Kumar Jha, Ekampreet Singh, Rameez Jabeer Khan, Ankit Kumar, Monika Jain, Jayaraman Muthukumaran, Amit Kumar Singh
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-46m44
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis and Prediction of Ulodione Natural Products Guided by DFT Calculations.

, Authors: Jacob Bestwick, David Jones, Helen Jones, Panagiotis Kalomenopoulos, Rafal Szabla, Andrew Lawrence
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-2x0b1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Implementation of telescoping boxes in adaptive steered molecular dynamics (ASMD)

, Authors: Yi Zhuang, Nikhil Thota, Stephen Quirk, Rigoberto Hernandez
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-513pb
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Surfactin and surfactin-like production, purification, and application at marine environments

, Authors: Leticia Dobler, Gabriela Coelho Breda, Patricia Maria Rocha, Wilza Kímilly Vital de Paiva, Everaldo Silvino dos Santos, Ricardo Rodrigues de Oliveira
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-0x7vd-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Analysing binding stoichiometries in NMR titration experiments using Monte Carlo simulation and resampling techniques

, Authors: Conrad Hübler
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-llbft
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mobile Phone-based Colorimetric Detection of Perfluorocarboxylic Acids using Porphyrin Hosts

, Authors: Chloe M. Taylor, Michael C. Breadmore, Nathan L. Kilah
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-qjkjn-v2
 
Category: Catalysis
,
Working Paper
, Title:

Advanced Database Mining of Efficient Biocatalysts by Sequence and Structure Bioinformatics and Microfluidics

, Authors: Michal Vasina, Pavel Vanacek, Jiri Hon, David Kovar, Hana Faldynova, Antonin Kunka, Tomas Buryska, Christoffel P. S. Badenhorst, Stanislav Mazurenko, David Bednar, Stavros Stavrakis, Uwe T. Bornscheuer, Andrew de Mello, Jiri Damborsky, Zbynek Prokop
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-zdrw5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A chemical catalyst enabling histone acylation with endogenous Acyl-CoA

, Authors: Misuzu Habazaki, Shinsuke Mizumoto, Hidetoshi Kajino, Tomoya Kujirai, Hitoshi Kurumizaka, Shigehiro Kawashima, Kenzo Yamatsugu, Motomu Kanai
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-zxn90
 
Category: Organic Chemistry
,
Working Paper
, Title:

Advances in the Development of Novel Green Liquids: Thymol/Water, Thymol/Urea and Thymol/Phenylacetic Acid as Innovative Hydrophobic Natural Deep Eutectic Solvents

, Authors: Matteo Tiecco, Antonio Grillo, Edoardo Mosconi, Waldemar Kaiser, Tiziana Del Giacco, Raimondo Germani
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-k8jwb-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Advanced materials engineering in historical gypsum plaster formulations

, Authors: Moslem Mishmastnehi, Alexander Van Driessche, Glen Smales, Alicia Moya, Tomasz Stawski
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-5d45c
 
Category: Materials Science
,
Working Paper
, Title:

Conformal and superconformal chemical vapor deposition of silicon carbide coatings

, Authors: Jing-Jia Huang, Christian Militzer, Charles Wijayawardhana, Urban Forsberg, Henrik Pedersen
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-np6qv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Rational Design of NIR-II AIEgens with Ultrahigh Quantum Yields for Photo- and Chemiluminescence Imaging

, Authors: Hanchen Shen, Feiyi Sun, Xinyan Zhu, Jianyu Zhang, Xinwen Ou, Jianquan Zhang, Changhuo Xu, Herman H. Y. Sung, Ian D. Williams, Sijie Chen, Ryan T. K. Kwok, Jacky W. Y. Lam, Jianwei Sun, Fan Zhang, Ben Zhong Tang
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-ql1ws
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Base-Catalyzed Dehydrogenative Coupling of Formate Anions to Oxalates: Effect of Alkali Metal Cations

, Authors: Atsushi Tahara, Aska Mori, Jun-ichiro Hayashi, Shinji Kudo
Version undefined posted 12 May 2022
Posted
May 12, 2022
10.26434/chemrxiv-2022-6r93n
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Chemical Multiverse: An Expanded View of Chemical Space

, Authors: José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-3h0ls
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Addressing Environmental- and Public Health through Urban Water Profiling of Emerging Contaminants in a South African Urban Setting

, Authors: Edward Archer, Elizabeth Holton, James Fidal, Barbara Kasprzyk-Hordern, Alno Carstens, Ludwig Brocker, Thomas Kjeldsen, Gideon Wolfaardt
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-5gk0z
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Micro-flow Size-Exclusion Chromatography for enhanced native Mass Spectrometry of proteins and protein complexes

, Authors: Iro Konstantina Ventouri, Sharene Veelders, Marta Passamonti, Patrick Endres, Regina Roemling, Peter J. Schoenmakers, Govert W. Somsen, Rob Haselberg, Andrea F.G. Gargano
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-pgvsc
 
Category: Energy
,
Working Paper
, Title:

Fluoro-Organosulfur Catholytes to Boost Lithium Primary Battery Energy

, Authors: Haining Gao, Alejandro Sevilla, Gustavo Hobold, Aaron Melemed, Rui Guo, Simon Jones, Betar Gallant
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-l4bpp
 
Category: Materials Chemistry
,
Working Paper
, Title:

The origin of delayed polymorphism in molecular crystals under mechanochemical conditions

, Authors: Kevin Linberg, Paulina Szymoniak, Andreas Schonhals, Franziska Emmerling, Adam Michalchuk
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-04jdf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Magnetic order in a metal thiocyanate perovskite analogue

, Authors: Matthew Cliffe, Oscar Fabelo, Laura Cañadillas Delgado
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-1hf23
 
Category: Materials Science
,
Working Paper
, Title:

Untethered unidirectionally crawling gels driven by an asymmetry in contact forces

, Authors: Aishwarya Pantula, Bibekananda Datta, Yupin Shi, Margaret Wang, Jiayu LIu, Siming Deng, Noah Cowan, Thao Nguyen, David Gracias
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-7j4pd
 
Category: Polymer Science
,
Working Paper
, Title:

Polymer-Induced Biofilms for Enhanced Biocatalysis

, Authors: Pavan Adoni, Andrey Romanyuk, Tim Overton, Paco Fernandez-Trillo
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-gh1x3-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hydrazide-Linked Covalent Organic Frameworks for Water Harvesting

, Authors: Ha Nguyen, Cornelius Gropp, Nikita Hanikel, Anna Möckel, Alicia Lund, Omar Yaghi
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-2swtc-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Core-hole delocalization for modeling X-ray spectroscopies: A cautionary tale

, Authors: Iulia Brumboiu, Thomas Fransson
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-hnshj-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Photocaged Activity-Based Probes for Spatiotemporal Detection of Protein S-sulfenylation in Living Cells

, Authors: Jiahao Zhang, Haiyue Peng, Zi'an Chen, Guorui Li, Jing Huang
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-9cw47-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Designed Photoenzyme Promotes Enantioselective [2+2]-Cycloadditions via Triplet Energy Transfer

, Authors: Jonathan S. Trimble, Rebecca Crawshaw, Florence J. Hardy, Colin W. Levy, Murray J.B. Brown, Douglas E. Fuerst, Derren Heyes, Richard Obexer, Anthony P. Green
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-b4j5n
 
Category: Catalysis
,
Working Paper
, Title:

Electron-rich silicon containing phosphinanes for rapid Pd-catalyzed C-X coupling reactions

, Authors: Sabrina Kräh, Iris Kachel, Oliver Trapp
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-7lcpl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization

, Authors: Adam Barnett, John Karnes, Jibao Lu, Dale Major, James Oakdale, Kyle Grew, Joshua McClure, Valeria Molinero
Version undefined posted 13 May 2022
Posted
May 13, 2022
10.26434/chemrxiv-2022-z9n00
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bring Chemical Intuition to Chips: Transferable Chemical-intuitive Model to Predict Photophysics of Organic Aggregates

, Authors: Junyi Gong, Ziwei Deng, Huilin Xie, Zheng Zhao, Ben Zhong Tang
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-r4bfq-v4
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

In silico Screening of Cyanobacterial and Food Bioactive Compounds to Predict Potential Inhibitors of COVID-19 Main protease (Mpro), Papain-like protease (PLpro) and RNA-dependent RNA polymerase (RdRp)

, Authors: Brahmaiah Pendyala, Ankit Patras
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-jsb0h-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel dimethyl and dimethoxy ring-substituted octyl phenylcyanoacrylates

, Authors: Martin S. Wasilewski, Grant W. Boyson, Georgina N. Canavesio, Sarah N. Keaton, Matthew R. Lee, Luke Meyer, Zoe A. Ryan, Diane S. Samon, Eric Seeger, Mahmood I. Shah, Rebeca M. Tojo Suárez, Anahi F. Toolabian, Bernadette C. Tudor, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-6lr3q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ELECTRON TRANSFER NETWORKS

, Authors: Harry Gray
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-1574d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural Scaling of Deep Chemical Models

, Authors: Nathan Frey, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gomez-Bombarelli, Connor Coley, Vijay Gadepally
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-3s512
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Techno-economic analysis of atmospheric water generation by hybrid nanofluids to mitigate global water scarcity

, Authors: Venkateswara Rao Kode, David Stuckenberg, Erick Went, Owen Erickson, Ethan Plumer
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-sdjdg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Photochemical Route for Amine- and Catalyst-Free Synthesis of Azoxybenzene and Functional Azoxy Derivatives via Accessible Nitroarene Homocoupling under Ambient Conditions

, Authors: Ali Yaghoubian, Gregory Hodgson, Marc Adler, Stefania Impellizzeri
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-3f333
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

, Authors: Teffanie Goh, Riddhish Pandharkar, Laura Gagliardi
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-59f1v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Symmetric/Unsymmetric DPPE Derivatives via the Radical Difunctionalization of Ethylene: A Theory-Driven Approach

, Authors: Hideaki Takano, Hitomi Katsuyama, Hiroki Hayashi, Wataru Kanna, Yu Harabuchi, Satoshi Maeda, Tsuyoshi Mita
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-r4kkz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Functional Output Regression for Machine Learning in Materials Science

, Authors: Megumi Iwayama, Stephen Wu, Chang Liu, Ryo Yoshida
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-vbnnh
 
Category: Catalysis
,
Review
, Title:

Uncovering the Structure of Heterogeneous Catalysts Using Atomic Pair Distribution Function Analysis

, Authors: Nora Zimmerli, Christoph R. Müller, Paula Abdala
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-0j830
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Finite Element Modelling of the Combined Faradaic and Electrostatic Contributions to the Voltammetric Response of Monolayer Redox Films

, Authors: Katherine Levey, Martin Edwards, Henry White, Julie Macpherson
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-65l6j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accessing Unusual Reactivity through Chelation-Promoted Bond Weakening

, Authors: Robert Flowers, Nicholas Boekell, Caroline Bartulovich, Sandeepan Maity
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-d9s6p
 
Category: Catalysis
,
Working Paper
, Title:

Structure-Reactivity Relationships of Buchwald-Type Phosphines in Nickel-Catalyzed Cross-Couplings

, Authors: Samuel Newman-Stonebraker, Jason Wang, Philip Jeffrey, Abigail Doyle
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-ck2ll
 
Category: Nanoscience
,
Working Paper
, Title:

Dynamics and biomedical application of novel superparamagnetic helical nanorobots

, Authors: Suvra S. Laha, Debayan Dasgupta, Reshma V. R., Ramray Bhat, Deepak K. Saini, Ambarish Ghosh
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-zcvlg
 
Category: Materials Chemistry
,
Working Paper
, Title:

Revealing Structure-Property Relationships in Polybenzenoid Hydrocarbons with Interpretable Machine-Learning

, Authors: Shachar Fite, Alexandra Wahab, Eno Paenurk, Zeev Gross, Renana Gershoni-Poranne
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-6dd6n
 
Category: Catalysis
,
Working Paper
, Title:

Controlled nano-foam-structured ultra-micro device enables rapid, sensitive detection for biological and chemical sensing

, Authors: VUSLAT B. JUSKA, GRAEME D. MAXWELL, ALAN O'RIORDAN
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-pfkrb
 
Category: Analytical Chemistry
,
Review
, Title:

Electrochemical Impedance Spectroscopy (EIS) Based Label-Free Immunosensors

, Authors: Caoimhe Robinson, VUSLAT B. JUSKA, Alan O'Riordan
Version undefined posted 16 May 2022
Posted
May 16, 2022
10.26434/chemrxiv-2022-67s7p
 
Category: Catalysis
,
Working Paper
, Title:

Switching Between Hydrogenation and Olefin Transposition Catalysis via NH Cooperativity in Mn(I) pincer complexes

, Authors: Wenjun Yang, Manuela Weber, Ivan Chernyshov, Evgeny Pidko, Georgy Filonenko
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-b2rln
 
Category: Materials Chemistry
,
Working Paper
, Title:

Metal Halide Perovskite and Perovskite−like Materials Through the Lens of Ultra−wideline 35/37Cl NMR Spectroscopy

, Authors: Diganta Sarkar, Riley Hooper, Abhoy Karmakar, Amit Bhattacharya, Arkadii Pominov, Victor Terskikh, Vladimir Michaelis
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2021-v0d1j-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Quantum Mechanical Description of the Diffusion Properties of C1-C2 Hydrocarbon Molecules in MOF-74-Mg

, Authors: Gemechis Degaga, Amanda Studinger, Loredana Valenzano-Slough
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-1zrjl
 
Category: Materials Science
,
Working Paper
, Title:

Hexagonal Structure Enhancing Damping Efficiency Inspired by Tree Frogs

, Authors: Yanwen Li, Decai Li
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-m1brm
 
Category: Physical Chemistry
,
Working Paper
, Title:

Visualizing On-Surface Decomposition Chemistry at the Nanoscale Using Tip-Enhanced Raman Spectroscopy

, Authors: Zhen-Feng Cai, Timon Käser, Naresh Kumar, Renato Zenobi
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-zwqd1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Energetic Stability and Interfacial Complexity of Ti3C2Tx MXenes Synthesized with HF/HCl and CoF2/HCl as Etching Agents

, Authors: Cody Cockreham, Vitaliy Goncharov, Ellis Hammond-Pereira, Margaret Reece, Andrew Strzelecki, Wenqian Xu, Steven Saunders, Hongwu Xu, Xiaofeng Guo, Di Wu
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-p547w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unravelling the Binding Affinity and Selectivity of Molybdenum (II) Phenanthroline Complexes with DNA G-Quadruplexes by Using Linear-Scaling DFT studies. The Important Role of Ancillary Ligands

, Authors: Iker Ortiz de Luzuriaga, Ángel Sánchez-González, Wojciech Synoradzki, Xabier López, Adrià Gil
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-3z3jr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Coordination and homologation of CO at Al(I): mechanism and chain growth, branching, isomerization and reduction

, Authors: Andreas Heilmann, Matthew Roy, Agamemnon Crumpton, Liam Griffin, Jamie Hicks, Jose Goicoechea, Simon Aldridge
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-rv7h5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Constructive Quantum Interference in Isolated Armchair Graphene Nanoribbons?

, Authors: Aristides Zdetsis
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-864v0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Object approach to the organic molecule representation

, Authors: Yehor Malets
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-x31zw-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Copper-catalysed glutathione oxidation is accelerated by the anticancer thiosemicarbazone Dp44mT and further boosted at lower pH

, Authors: Enrico Falcone, Alessandra Ritacca, Sonja Hager, Bertrand Vileno, Youssef El Khoury, Petra Hellwig, Christian R. Kowol, Petra Heffeter, Emilia Sicilia, Peter Faller
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-c4zb6-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Enhancing the Energy Storage Performances of Metal-Organic Frameworks by Controlling Microstructure

, Authors: Jamie W. Gittins, Chloe J. Balhatchet, Simon M. Fairclough, Alexander C. Forse
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-m32fb-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Kinetic asymmetry profiles as a holistic approach to engineer molecular non-equilibrium systems

, Authors: Emanuele Penocchio, Giulio Ragazzon
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-g8wxk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reversible photocontrol of dopaminergic transmission in wild-type animals

, Authors: Carlo Matera, Pablo Calvé, Verònica Casadó-Anguera, Rosalba Sortino, Alexandre M. J. Gomila, Estefanía Moreno, Thomas Gener, Cristina Delgado, Pau Nebot, Davide Costazza, Sara Conde-Berriozabal, Mercè Masana, Jordi Hernando, Vicent Casadó, M. Victoria Puig, Pau Gorostiza
Version undefined posted 17 May 2022
Posted
May 17, 2022
10.26434/chemrxiv-2022-8jlxp
 
Category: Materials Chemistry
,
Working Paper
, Title:

DigiMOF: A Database of MOF Synthesis Information Generated via Text Mining

, Authors: Kristian Gubsch, Rosalee Bence, Lawson Glasby, Peyman Z. Moghadam
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-41t70
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Surface potential-determined performance of Ti- and Zr-containing MXenes as anode materials of sodium ion batteries

, Authors: Xian-Hu Zha, Xiufang Ma, Jing-Ting Luo, Chen Fu
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-56qj6
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Influence of UV-A radiation on the Selected Nutrient Composition and Volatile Profiling of Whole Milk: Safety and Quality Evaluation

, Authors: Anjali Kurup, Ankit Patras, Rishipal Bansode, Brahmaiah Pendyala, Ramasamy Ravi, Matthew Vergne
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-ttpst
 
Category: Energy
,
Working Paper
, Title:

The Economically Sustainable Hydrothermal Synthesis of Dextrosil-Viologen as a Robust Anolyte in Aqueous Redox Flow Batteries

, Authors: Xiu-Liang Lv, Patrick Sullivan, Hui-Chun Fu, XuanXin Hu, Honghao Liu, Song Jin, Wenjie Li, Dawei Feng
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-kzzn4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel methoxy, methyl, halogen and oxy ring-disubstituted octyl phenylcyanoacrylates

, Authors: Emma J. Clajus, Natalie Cote, Rama Dalloul, Giulia M. DiMarco, Mollie J. Eriksson, Yesenia Garcia, Nathalie A. Gijsbers, Jay H. Kaila, Amina S. Malik, Madeeha I. Mohiuddin, Anaa Mulk, Neil T. Patel, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-xg6nz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Best practices in constant pH MD simulations: accuracy and sampling

, Authors: Pavel Buslaev, Noora Aho, Anton Jansen, Paul Bauer, Berk Hess, Gerrit Groenhof
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-c6lg2
 
Category: Catalysis
,
Working Paper
, Title:

UV Light is no Longer Required for the Activation of 1,3,4-Oxadiazolines

, Authors: Katarzyna Orłowska, Joao Victor Santiago, Piotr Krajewski, Irena Deperasińska, Katarzyna Zawada, Wojciech Chaładaj, Dorota Gryko
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-skbjz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

High-field NMR, reactivity, and DFT modeling reveal the gamma-Al2O3 surface hydroxyl network.

, Authors: Nicolas Merle, Tarnuma Tabassum, Susannah Scott, Alessandro Motta, Kai Szeto, Mostafa Taoufik, Régis Gauvin, Laurent Delevoye
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-mghvd
 
Category: Nanoscience
,
Working Paper
, Title:

Electron Beam Transparent Boron Doped Diamond Electrodes for Combined Electrochemistry – Transmission Electron Microscopy

, Authors: Haytham Hussein, Georgia Wood, Daniel Houghton, Marc Walker, Yisong Han, Pei Zhao, Richard Beanland, Julie Macpherson
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-bdp3p
 
Category: Organic Chemistry
,
Working Paper
, Title:

A concise total synthesis of phytotoxic radulanin A facilitated by the photochemical ring expansion of a 2,2-dimethylchromene in flow

, Authors: Bruce Lockett-Walters, Simon Thuillier, Emmanuel Baudouin, Bastien Nay
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-68n6r-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Sulfoximines in Medicinal Chemistry: Emerging Trends and Opportunities from the Drug Designer’s Perspective

, Authors: Ulrich Luecking
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-g58r5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Guidelines for Machine Learning Yield Prediction from Small-Size Literature Dataset

, Authors: Jules Schleinitz, Maxime Langevin, Yanis Smail, Benjamin Wehnert, Laurence Grimaud, Rodolphe Vuilleumier
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-t6435-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Facilitating field-effect transistor based (bio)sensor research with a miniaturized bipotentiostat

, Authors: Marcin Szymon Filipiak, Maria Wróblewska, Mohit Suranglikar, Lutz Stratmann, Brendan Heery
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-lv0k6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Miniaturization of Popular Reactions from the Medicinal Chemists’ Toolbox for Ultrahigh-Throughput Experimentation

, Authors: Nathan Gesmundo, Kevin Dykstra, James Douthwaite, Babak Mahjour, Ron Ferguson, Spencer Dreher, Berengere Sauvagnat, Josep Sauri, Tim Cernak
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-x6msn
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Response of sediment phosphorus partitioning to lanthanum-modified clay amendment and porewater chemistry in a small eutrophic lake.

, Authors: Wessam Neweshy, Dolors Planas, Elisabeth Tellier, Rémi Marsac, Marie Demers, Raoul-Marie Couture
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-3n2t2
 
Category: Polymer Science
,
Working Paper
, Title:

Machine Learning-assisted Exploration of a Universal Polymer Platform with Charge Transfer-dependent Full-color Emission

, Authors: suiying ye, Nastaran Meftahi, Igor Lyskov, tian tian, Sudhir Kumar, Andrew Christofferson, David Winkler, Chih-​Jen Shih, Salvy Russo, Jean-Christophe Leroux, Yinyin Bao
Version undefined posted 18 May 2022
Posted
May 18, 2022
10.26434/chemrxiv-2022-jf798
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extraction of Chemical Structures from Literature and Patent Documents using Open Access Chemistry Toolkits: A Case Study with PFAS

, Authors: Shadrack Barnabas, Timo Böhme, Stephen Boyer, Matthias Irmer, Christoph Ruttkies, Ian Wetherbee, Todor Kondic, Emma Schymanski, Lutz Weber
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-nmnnd-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Supply chain readiness for widespread deployment of carbon capture and storage

, Authors: Mai Bui, David Danaci
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-1lmh5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials

, Authors: Junfei Zhang, Yueqi Li, Xinbo Zhou
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-blkmp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Capturing sialyl-glycan via a site-selective installation of boronic acid repertoire in peptides

, Authors: Saurav Chatterjee, Arnab Chowdhury, Sheetanshu Saproo, Nitesh Mani, Srivatsava Naidu, Anupam Bandyopadhyay
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-83xg5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unravelling the synthesis of a rare-earth cluster-based metal–organic framework with spn topology

, Authors: Hudson A. Bicalho, Felix Saraci, Jose de J. Velazquez-Garcia, Hatem M. Titi, Ashlee J. Howarth
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-sv6zf
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Sources, Occurrence, and Removal of Microplastic/Nanoplastic in landfill leachate: A Comprehensive Review

, Authors: Mosarrat Samiha Kabir, Renzun Zhao, Lifeng Zhang, Hong Wang, Stephanie Luster-Teasley
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-kpjr3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Folding Coarse-Grained Oligomer Models with PyRosetta

, Authors: Theodore L. Fobe, Christopher C. Walker, Garrett A. Meek, Michael R. Shirts
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-wpn9c-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Ultrafast Laser Pulse Generation by Mode Locking: Matlab-based Demonstrations

, Authors: Alexei Goun, Ksenija Glusac
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-k6pgj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Kinetic traps in chemically fueled self-assembly and how to overcome them.

, Authors: Brigitte Kriebisch, Christine Kriebisch, Alexander Bergmann, Caren Wanzke, Marta Tena-Solsona, Job Boekhoven
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-bx7cp
 
Category: Catalysis
,
Review
, Title:

Light empowers contra-thermodynamic stereochemical editing

, Authors: Peng-Zi Wang, Wen-Jing Xiao, Jia-Rong Chen
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-g7sql
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions

, Authors: Zisheng Zhang, Ziyang Wei, Philippe Sautet, Anastassia N Alexandrova
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-bwx53
 
Category: Materials Science
,
Working Paper
, Title:

Effect of Bacillus and Pseudomonas biofilms on the corrosion behavior of AISI 304 stainless steel

, Authors: Hafiz Zeeshan Wadood, Aruliah Rajasekar, Ameeq Farooq, Kashif Mairaj Deen
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-tq7p9-v2
 
Category: Materials Science
,
Working Paper
, Title:

High-dimensional neural network potential for liquid electrolyte simulations

, Authors: Steven Dajnowicz, Garvit Agarwal, James Stevenson, Leif Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard Friesner, Mathew Halls, Robert Abel
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-95tcr
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Simultaneous Estimation of Gas Adsorption Equilibria and Kinetics of Individual Shaped Adsorbents

, Authors: Hassan Azzan, Ashwin Kumar Rajagopalan, Anouk L'Hermitte, Ronny Pini, Camille Petit
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-bdbc0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Probing the Free Energy Landscape of Organophotoredox Catalyzed Anti-Markovnikov Hydrofunctionalization of Alkenes

, Authors: Sharath Chandra Mallojjala, Victor Nyagilo, Stephanie Corio, Jennifer Hirschi
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-5h2bq
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

DNA-based immobilization for improved electrochemical carbon dioxide reduction

, Authors: Gang Fan, Nathan Corbin, Thomas Gill, Amruta Karbelkar, Ariel Furst
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-qll2k
 
Category: Nanoscience
,
Working Paper
, Title:

Constitutionally selective dynamic covalent nanoparticle assembly

, Authors: Nicolas Marro, Rongtian Suo, Aaron B. Naden, Euan R. Kay
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-n2f10
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Selective Naked-eyes Chemosensing of Cu2+ ions using Chitosan-CdS Quantum Dots Biohybrid

, Authors: Hani Nasser Abdelhamid, Faisal K. Algethami, Ilyes Saidi, Hichem Ben Jannet, Mohamed Khairy, Babiker Y. Abdulkhair, Youssef O. Al-Ghamdi
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-p92xt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The effects of material extrusion printing speed on the conductivity of carbon black/polylactic acid electrodes

, Authors: Ricoveer Shergill, Bhavik Patel
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-0xndr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Base-mediated C4-selective C-H-sulfonylation of pyridine

, Authors: Marius Friedrich, Georg Manolikakes
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-9rgql
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Isolation, characterization and UPLC-DAD based quantification of antiplasmodial isoquinoline alkaloids from Cissampelos pareira L.

, Authors: Upendra Sharma, Surekha Kumari, Anmol -, Shivani -, Prakhar Agrawal, Dinkar Sahal
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-31wqt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fluorinated Aliphatic Diazirines: Preparation, Characterization, and Photolabeling Studies

, Authors: Urii Kornii, Oleg Shablykin, Taras Tarasiuk, Oleksandr Stepaniuk, Vitaliy Matvienko, Danylo Aloshyn, Nataliia Zahorodniuk, Pavel Mykhailiuk
Version undefined posted 19 May 2022
Posted
May 19, 2022
10.26434/chemrxiv-2022-n5xbv
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel fluoro, methoxy and methyl ring-disubstituted octyl phenylcyanoacrylates

, Authors: Mahmoud D. Awadallah, Izza A. Awan, Grace M. Carlino, Zachary K. Cherian, Sophia J. Dimonte, Madeline A. Purkey, Juvy L. Rabelas, Yash Y. Singapori, Bajeel Syeda, Victoria J. Wisniewski, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-zbcsb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diversity in a Bottle: Iminium Ions as a Platform for N-(Hetero)Aryl Piperidine Synthesis

, Authors: Jacob Greenwood, Matthew Larsen, Samantha Burgess, Justin Newman, Yuan Jiang, Aaron C. Sather
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-3b427
 
Category: Materials Chemistry
,
Working Paper
, Title:

Carbon Nanodots with Solvatochromic Photoluminescence for the Electrochemical Determination of Estrogenic Steroids in Tap, Nat-ural and Municipal Waste Waters

, Authors: Albina Mikhraliieva, Oleg Tkachenko, Raphael Freire, Volodymyr Zaitsev, Yutao Xing, Anton Panteleimonov, Maria Strømme, Tetyana Budnyak
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-dd0l4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thiocyanate Ions Form Antiparallel Populations at the Concentrated Electrolyte / Charged Surfactant Interface

, Authors: Raju R. Kumal, Pubudu N. Wimalasiri, Michael Servis, Ahmet Uysal
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-x8s7x-v2
 
Category: Catalysis
,
Working Paper
, Title:

Suppressing the excitonic effect in covalent organic frameworks for metal-free hydrogen generation

, Authors: Hongde Yu, Dong Wang
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2021-khlcw-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards the development of machine learning models to predict protein-protein interaction modulators

, Authors: Bárbara I. Díaz-Eufracio, José L. Medina-Franco
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-jz75v-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

RNA polymerisation without catalyst from 2’,3’-cyclic nucleotides by drying at air-water interfaces

, Authors: Avinash Vicholous Dass, Sreekar Wunnava, Juliette Langlais, Beatriz von der Esch, Maik Krusche, Lennard Ufer, Nico Chrisam, Romeo C. A. Dubini, Florian Gartner, Severin Angerpointner, Christina F. Dirscherl, Petra Rovó, Christof B. Mast, Judit Šponer, Christian Ochsenfeld, Erwin Frey, Dieter Braun
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-zwh2t-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A compact photoreactor for automated H2 photoproduction: revisiting the (Pd, Pt, Au)/TiO2 (P25) Schottky junctions

, Authors: Pablo Jiménez-Calvo, Mario J. Muñoz-Batista, Mark Isaacs, Xiaoyan Li, Miguel Ángel Muñoz-Márquez, Gilberto Teobaldi, Mathieu Kociak, Erwan Paineau
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-8j6wb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Thiomorpholine via a Telescoped Photochemical Thiol-ene/Cyclization Sequence in Continuous Flow

, Authors: Alexander Steiner, Ryan C. Nelson, Doris Dallinger, C. Oliver Kappe
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-vzssf
 
Category: Catalysis
,
Working Paper
, Title:

Cyclic(alkyl)(amino)carbene Ruthenium Complexes for Z-Stereoselective (Asymmetric) Olefin Metathesis

, Authors: Jennifer MORVAN, François VERMERSCH, Jan LORKOWSKI, Jakub TALCIK, Thomas VIVES, Thierry ROISNEL, Christophe CREVISY, Nicolas VANTHUYNE, Guy BERTRAND, Rodolphe JAZZAR, Marc MAUDUIT
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-t2dhm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Spontaneous Seed Formation During Electrodeposition Drives Epitaxial Growth of Metastable Bismuth Selenide Microcrystals

, Authors: Jiang Luo, Guodong Ren, Brandon Campbell, Dongyan Zhang, Tengfei Cao, Rohan Mishra, Bryce Sadtler
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-3ppq1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Generation and Aerobic Oxidative Catalysis of a Cu(II) Superoxo Complex Supported by a Redox-Active Ligand

, Authors: Maia Czaikowski, Andrew McNeece, Jan-Niklas Boyn, Kate Jesse, Sophie Anferov, Alexander Filatov, David Mazziotti, John Anderson
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-w2l8r
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Visualizing Surface Phase Separation in PS PMMA Polymer Blends at the Nanoscale

, Authors: Dušan Mrđenović, Daniel Abbot, Victor Mougel, Weitao Su, Naresh Kumar, Renato Zenobi
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-dftzc
 
Category: Materials Science
,
Working Paper
, Title:

Broadband-tunable spectral response of perovskite-on-paper photodetectors using halide mixing

, Authors: Alvaro Magdaleno, Riccardo Frisenda, Ferry Prins, Andres Castellanos-Gomez
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-t7sl9
 
Category: Chemical Education
,
Working Paper
, Title:

Remote Supergroup for Chemistry Undergraduates: An Inclusive Scientific Community for Primarily Undergraduate Institutions

, Authors: Caitlin McMahon, Kimberly Choquette, S. Chantal Stieber, Erin Gray
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-wn4hs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active Learning for Small Molecule pKa Regression; a Long Way To Go

, Authors: Paul Francoeur, Daniel Penaherrera, David Koes
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-8w1q0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Incorporating Lindblad Decay Dynamics into Mixed Quantum-Classical Simulations

, Authors: Eric Koessler, Arkajit Mandal, Pengfei Huo
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-mwrsk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Properties of Palladium–Triazolopyridinylidene: Catalyst for Cross-Coupling Using Chloroarenes and Nitroarenes

, Authors: Keiichiro Iizumi, Keito P. Nakayama, Kenta Kato, Kei Muto, Junichiro Yamaguchi
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-qs9s9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modelling the effect of defects and disorder in amorphous metal−organic frameworks

, Authors: Irene Bechis, Adam Sapnik, Andrew Tarzia, Emma Wolpert, Matthew Addicoat, David Keen, Thomas Bennett, Kim Jelfs
Version undefined posted 20 May 2022
Posted
May 20, 2022
10.26434/chemrxiv-2022-fs1kk
 
Category: Materials Science
,
Working Paper
, Title:

Efficient electrospray deposition of surfaces smaller than the spray plume

, Authors: Sarah Park, Lin Lei, Darrel D'Souza, Alex Liu, Emran Lallow, Robert Zipkin, Emily DiMartini, Jerry Shan, Jeffrey Zahn, David Shreiber, Hao Lin, Joel Maslow, Jonathan Singer
Version undefined posted 22 May 2022
Posted
May 22, 2022
10.26434/chemrxiv-2022-wtb5r
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal Complexes as Antifungals? – From a Crowd-Sourced Compound Library to First In Vivo Experiments

, Authors: Angelo Frei, Alysha G. Elliott, Alex Kan, Hue Dinh, Stefan Braese, Alice E. Bruce, Mitchell R. Bruce, Feng Chen, Dhirgam Humaidy, Nicole Jung, A. Paden King, Peter G. Lye, Hanna K. Maliszewska, Ahmed M. Mansour, Dimitris Matiadis, María Paz Muñoz, Tsung-Yu Pai, Shyam Pokhrel, Peter J. Sadler, Marina Sagnou, Michelle Taylor, Justin J. Wilson, Dean Woods, Johannes Zuegg, Wieland Meyer, Amy K. Cain, Matthew A. Cooper, Mark A. T. Blaskovich
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-ldmbm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PyQM/MM: a Python Interface for ONIOM(QM:MM) Calculations with the AMOEBA09 Polarizable Force Field to Study the Chemical Processes in the Interstellar Medium

, Authors: P. V. G. M. Rathnayake, W. M. C. Sameera, Naoki Watanabe
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-2c8mz
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Significant Impact of Deprotonated Status on the Photoisomerization Dynamics of Bacteriophytochrome Chromophore

, Authors: Haiyi Huang, Chao Xu, Kunni Lin, Jiawei Peng, Feng Long Gu, Zhenggang Lan
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-gznb4
 
Category: Catalysis
,
Working Paper
, Title:

Non-native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA

, Authors: Natalie H. Chan, Christian Gomez, Vyshnavi Vennelakanti, Qian Du, Heather J. Kulik, Jared C. Lewis
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-8h07c-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Open-Source Molecular Builder and Free Energy Preparation Workflow

, Authors: Mateusz Bieniek, Ben Cree, Rachael Pirie, Joshua Horton, Natalie Tatum, Daniel Cole
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-hr5q4-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diphenyldihydropentalenediones: Potential Singlet Fission Materials with High Triplet Energy Levels

, Authors: Tomoki Nagaoka, Yasunori Matsui, Masaaki Fuki, Takuya Ogaki, Eisuke Ohta, Yasuhiro Kobori, Hiroshi Ikeda
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-8f798-v2
 
Category: Energy
,
Working Paper
, Title:

Y2Te3: A New n-type Thermoelectric Material

, Authors: Michael Y. Toriyama, Dean Cheikh, Sabah K. Bux, G. Jeffrey Snyder, Prashun Gorai
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-q8xkr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Classifying the toxicity of pesticides to honey bees via support vector machines with random walk graph kernels

, Authors: Ping Yang, E. Adrian Henle, Xiaoli Fern, Cory M. Simon
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-q5zgx-v4
 
Category: Physical Chemistry
,
Working Paper
, Title:

The influence of deuterium isotope effects on structural rearrangements, ensemble equilibria, and hydrogen bonding in protic ionic liquids

, Authors: Alexander Khudozhitkov, Peter Stange, Dietmar Paschek, Alexander Stepanov, Daniil Kolokolov, Ralf Ludwig
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-gxxjg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion

, Authors: Mariana T. do Casal, Josene M. Toldo, Felix Plasser, Mario Barbatti
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-2z60p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polymerization, Stimuli-induced Depolymerization, and Precipitation-driven Macrocyclization in a Nitroaldol Reaction System

, Authors: Yunchuan Qi, Olof Ramstrom
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-0xc40
 
Category: Catalysis
,
Working Paper
, Title:

Inverse Potential Scaling in Co-Electrocatalytic Activity for CO2 Reduction Through Redox Mediator Tuning and Catalyst Design

, Authors: Amelia Reid, Juan Moreno, Shelby Hooe, Kira Baugh, Isobel Thomas, Diane Dickie, Charles Machan
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-j1ztl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient crystal structure prediction for structurally related molecules with accurate and transferable tailor-made force fields

, Authors: Alessandra Mattei, Richard S. Hong, Hanno Dietrich, Dzmitry Firaha, Julian Helfferich, Yifei Michelle Liu, Kiran Sasikumar, Nathan S. Abraham, Rajni Miglani Bhardwaj, Marcus A. Neumann, Ahmad Y. Sheikh
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-z72gt
 
Category: Chemical Education
,
Working Paper
, Title:

Introducing the role of metals in biology to high school and undergraduate students

, Authors: Eaindra Yee, Murphi T. Williams, Ambika Bhagi-Damodaran
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-rzt27
 
Category: Catalysis
,
Working Paper
, Title:

CO2 Conversion at High Current Densities: Stabilization of Bi(III) Containing Electrocatalysts under CO2 Gas Flow Conditions

, Authors: Iván Zelocualtecatl Montiel, Abhijit Dutta, Kiran Kiran, Alain Rieder, Anna Iarchuk, Soma Vesztergom, Marta Mirolo, Isaac Martens, Jakub Drnec, Peter Broekmann
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-z22q6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Localized Active Space State Interaction: A Multireference Method For Chemical Insight

, Authors: Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Laura Gagliardi
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-jdzlr
 
Category: Organic Chemistry
,
Working Paper
, Title:

N-(N-Morpholindithio)phthalimide: A Shelf-Stable, Bilateral Platform Molecule for Accessing Diverse Unsymmetrical Disulfides

, Authors: Hayato Asanuma, Kazuya Kanemoto, Tokiharu Watanabe, Shin-ichi Fukuzawa
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-t1xn4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

MPACT: An Advanced Informatics Tool for Metabolomics and Data Visualization of Specialized Metabolites from Complex Microbial Samples

, Authors: Robert Samples, Sara Puckett, Marcy Balunas
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-r0xbx
 
Category: Materials Chemistry
,
Working Paper
, Title:

An approach for the pore-centred description of adsorption in hierarchical porous materials

, Authors: Jack Evans
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-ls3rp
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tuning the Band Gap in the Halide Perovskite CsPbBr3 Through Sr Substitution

, Authors: Daniel Straus, Robert Cava
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-bctjk-v2
 
Category: Energy
,
Working Paper
, Title:

Shear and Solvent-mediated Fabrication of Layered Double Hydroxide Superstructures for High Rate, Stable Supercapacitor Cathodes

, Authors: Nicholas A. Jose, Mikhail Kovalev, Alexei A. Lapkin
Version undefined posted 23 May 2022
Posted
May 23, 2022
10.26434/chemrxiv-2022-whjg2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reply to the Correspondence on "How Globally Aromatic Are Six-Porphyrin Nanorings?"

, Authors: Irene Casademont-Reig, Luis Soriano-Agueda, Eloy Ramos-Cordoba, Miquel Torrent-Sucarrat, Eduard matito
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-47ksr
 
Category: Catalysis
,
Working Paper
, Title:

Cobalt catalyzed decarbonylative ipso-C-C bond functionalization: Synthesis of Indole C-3 functionalized acyloins using 1,2-diketone

, Authors: Shyam Kumar Banjare, Saista Afreen, Tanmayee Nanda, Gopal Krusna Das Adhikari, Naupada Preeyanka, Ponneri C. Ravikumar
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-4kckr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel dichloro and difluoro ring-substituted octyl phenylcyanoacrylates

, Authors: Christian Ibarra, Andy N. La, Victoria Orban, Taha Raziuddin, Amir Sedighzadeh, Amina Torlo, Ania Tyrawa, Peter A. Wild Crea, Jessica E. Youngs, Stephanie Block, David C. Dainko, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-fhd7b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanism of singlet fission in carotenoids from a polyene model system

, Authors: Supriyo Santra, Jyotirmoy Ray, Debashree Ghosh
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-mxrlb
 
Category: Materials Science
,
Working Paper
, Title:

Taurine electrografting onto porous electrodes improves redox flow battery performance

, Authors: Emre B. Boz, Pierre Boillat, Antoni Forner-Cuenca
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-9mlng
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Encapsulating Natural Dyes into Chitosan-TPP Crosslinked Nanoparticles: A Potential Dye Alternative

, Authors: Christine Wong, Jude Clapper
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-h3bj7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Stereoselective Insertion of Cyclopropenes into Mg–Mg Bonds

, Authors: Feriel Rekhroukh, Linxing Zhang, Richard Kong, Andrew White, Mark Crimmin
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-g792f
 
Category: Physical Chemistry
,
Working Paper
, Title:

Red-Light-Mediated Photocatalytic Hydrogen Evolution by Hole Transfer from Non-Fullerene Acceptor Y6

, Authors: Tak W. Kee, Jessica de la Perrelle, Andrew Dolan, Emily Milsom, Thomas Small, Gregory Metha, Xun Pan, Mats Andersson, David Huang
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-l4lxk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Local Hybrid Exchange Functional Approximation from First Principles

, Authors: Christof Holzer, Yannick J. Franzke
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-8vv6t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing local changes to α-helical structures with 2D IR spectroscopy and isotope labeling

, Authors: Kelsey Webb, Kayla Hess, Alisa Shmidt, Kathryn Segner, Lauren Buchanan
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-wzbns
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fluorescence sensing of picomolar ammonia by covalent organic framework

, Authors: Yuhang Qian, Jiani Li, Mingyang Ji, Jundan Li, Anan Liu, Dongge Ma, Yaohui Zhu
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-frz75
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection of stx2 from Shiga toxin-producing Escherichia coli (STEC) by a Surface Enhanced Raman Spectroscopy (SERS) sensor using recycled silicon chips

, Authors: Yuqing Yang, Luiza Adela Wasiewska, Catherine M. Burgess, Geraldine Duffy, Pierre Lovera, Alan O’Riordan
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-dpbck
 
Category: Physical Chemistry
,
Working Paper
, Title:

Direct Structure Determination from Spherulites using 3D Electron Diffraction

, Authors: Shuting Li, Molly Lightowler, Xiao Ou, Siyong Huang, Yifan Jiang, Xizhen Li, Xiaodong Zou, Hongyi Xu, Ming Lu
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-jh1lx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Oriented and Flux-Weighted Current Density Stagnation Graph of LiH

, Authors: Raphael J F Berger, Maria Dimitrova
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-59ck4-v3
 
Category: Catalysis
,
Working Paper
, Title:

Multifunctional Charge and Hydrogen-Bond Effects of Second-Sphere Imidazolium Pendants Promote Capture and Electrochemical Reduction of CO2 in Water Catalyzed by Iron Porphyrins

, Authors: Mina R Narouz, Patricia De La Torre, Lun An, Christopher J Chang
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-351l7
 
Category: Energy
,
Working Paper
, Title:

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics

, Authors: Thomas Beck, Yu Shi, Stephen Lam
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-cs6fj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Gromologist: a Gromacs-Oriented Utility Library for Structure and Topology Manipulation

, Authors: Milosz Wieczor, Jacek Czub
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-dhswc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Darobactin A

, Authors: Marko Nesic, David B. Ryffel, Jonathan Maturano, Michael Shevlin, Scott R. Pollack, Donald R. Gauthier Jr., Pablo Trigo-Mouriño, Li-Kang Zhang, Danielle Schultz, Jamie M. McCabe Dunn, Louis-Charles Campeau, Niki R. Patel, David A. Petrone, David Sarlah
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-c4mz6
 
Category: Materials Chemistry
,
Working Paper
, Title:

A stable luminescent covalent organic framework nanosheet for sensitive molecular recognition

, Authors: Qianrong Fang, Yaozu Liu, Junxia Ren, Yujie Wang, Xin Zhu, Xinyu Guan, Zisheng Wang, Yida Zhou, Liangkui Zhu, Shilun Qiu, Shengxiong Xiao
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-z39sz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

City’s infectious disease treatment with antimicrobial agents – a longitudinal one year study of antimicrobials in two cities via wastewater-based epidemiology

, Authors: Natalie Sims, Elizabeth Holton, Kishore Jagadeersan, Richard Standerwick, Ruth Barden, Barbara Kasprzyk-Hordern
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-3gk9x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

VSFlow: an open-source ligand-based virtual screening tool

, Authors: Sascha Jung, Helge Vatheuer, Paul Czodrowski
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-c8jm3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanosynthesis and Photophysics of Colour-tunable Photoluminescent Group 13 Metal Complexes with Sterically Demanding 3,5-di-tert-butyl Substituted Salen and Salophen Ligands

, Authors: Felix Leon, Chenfei Li, Javier F. Reynes, Varun K. Sigh, Lian Xiao, How Chee Ong, Gavin Hum, Handong Sun, Felipe Garcia
Version undefined posted 24 May 2022
Posted
May 24, 2022
10.26434/chemrxiv-2022-gm12z
 
Category: Materials Chemistry
,
Working Paper
, Title:

Crystal chemistry and first principles devising of C4 as the simplest dense carbon allotrope

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-hcgq2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular-Property Prediction with Sparsity

, Authors: Sanjar Adilov
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-g7mfn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Reductive Alkylation of Heteroaryl Imines

, Authors: Marco Brandstätter, Raymond F. Turro, Sarah Reisman
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2021-mdjf6-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

, Authors: Tomer Weiss, Alexandra Wahab, Alex M. Bronstein, Renana Gershoni-Poranne
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-krng1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Late-stage diversification of indole skeletons through nitrogen atom insertion

, Authors: Julia C. Reisenbauer, Ori Green, Allegra Franchino, Patrick Finkelstein, Bill Morandi
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-jvfxw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development of a colorimetric dosimeter for styrene exposure in shipyards

, Authors: Federico Maria Vivaldi, Alberto Cerchiai, Tommaso Lomonaco, Delio Santalucia, Noemi Poma, Andrea Bonini, Denise Biagini, Pietro Salvo, Bernardo Melai, Carla Fanizza, Fabio Di Francesco
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-2d6hd
 
Category: Materials Science
,
Working Paper
, Title:

Understanding the formation of polytypes, stacking faults, and grain boundaries during crystallization of FAPbI3 perovskite

, Authors: Paramvir Ahlawat
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-hqj6f
 
Category: Materials Chemistry
,
Working Paper
, Title:

Remarkable Piezofluorochromism of an Organoboron Complex Containing [2.2]Paracyclophane

, Authors: Shun Irii, Takuya Ogaki, Hana Miyashita, Kazutaka Nobori, Yoshiki Ozawa, Masaaki Abe, Hiroyasu Sato, Eisuke Ohta, Yasunori Matsui, Hiroshi Ikeda
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-n4v0k-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Intermolecular Dearomative [4+2] Cycloaddition of Naphthalenes via Visible-Light Energy-Transfer-Catalysis

, Authors: Pramod Rai, Kakoli Maji, Sayan K. Jana, Biplab Maji
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-93cks
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cyclometalated Iridium-Coumarin Ratiometric Oxygen Sensors: Improved Signal Resolution and Tunable Dynamic Ranges

, Authors: Yanyu Wu, Gregory D. Sutton, Michael D. S. Halamicek, Xinxin Xing, Jiming Bao, Thomas S. Teets
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2021-ppdtb-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Aryl Dance Reaction of Arylheteroles

, Authors: Hikaru Nakahara, Junichiro Yamaguchi
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-bl6rx
 
Category: Catalysis
,
Working Paper
, Title:

Organophotocatalytic N–O Bond Cleavage of Weinreb Amides: Mechanism-Guided Evolution of a PET to ConPET Plat-form

, Authors: Julia Soika, Calum McLaughlin, Tomáš Neveselý, Constantin Daniliuc, John Molloy, Ryan Gilmour
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-0fz0p
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Neuroprotective Effects of σ2R/TMEM97 Receptor Modulators in Neuronal Model of Huntington's Disease

, Authors: Jing Jin, Nicolas Arbez, James Sahn, Yan Lu, Kathryn Linkens, Timothy Hodges, Anthony Tang, Robyn Wiseman, Stephen Martin, Christopher Ross
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-l6xtv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Efficient removal of aqueous pharmaceutical pollutants by a robust anionic zirconium ellagate framework

, Authors: Erik Svensson Grape, Antonio J. Chacón, Sara Rojas, Yolanda Pérez, Aleksander Jaworski, Mathias Nero, Michelle Åhlén, Eva Martínez-Ahumada, Mayumi Narongin-Fujikawa, Ilich Ibarra, Ocean Cheung, Christian Baresel, Tom Willhammar, Patricia Horcajada, A. Ken Inge
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-h3530
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design, Synthesis and Biological Characterization of Histone Deacetylase 8 (HDAC8) Proteolysis Targeting Chimeras (PROTACs) with Anti-Neuroblastoma Activity

, Authors: Salma Darwish, Ehab Ghazy, Tino Heimburg, Daniel Herp, Patrik Zeyen, Rabia Salem-Altintas, Johannes Ridinger, Karin Schmidtkunz, Dina Robaa, Frank Erdmann, Matthias Schmidt, Christophe Romier, Manfred Jung, Ina Oehme, Wolfgang Sippl
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-blb5v-v2
 
Category: Energy
,
Working Paper
, Title:

Ultra-high-rate CO2 reduction reactions to multicarbon products with a current density of 1.7 A/cm2 in neutral electrolytes

, Authors: Asato Inoue, Takashi Harada, Shuji Nakanishi, Kazuhide Kamiya
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-k123z
 
Category: Materials Science
,
Working Paper
, Title:

Formation of Nanostructured Silicas through the Fluoride Catalysed Self-Polymerization of Q-type Silsesquioxane Cages

, Authors: Nai-hsuan Hu, Cory Sims, Kathryn Haver, Joseph Furgal
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-ldblr
 
Category: Organic Chemistry
,
Working Paper
, Title:

A novel application of generation model in foreseeing ‘future’ reactions

, Authors: Hongliang Duan, Liefeng Ma, Lujing Cao, Yejian Wu, Zhajun Zhan
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-6lcng
 
Category: Catalysis
,
Working Paper
, Title:

Novel Function of CtXyn5A from Acetivibrio thermocellus: Dual Arabinoxylanase and Feruloyl Esterase Activity Occur in the Same Active Site

, Authors: Eva Schmitz, Savvina Leontakianakou, Patrick Adlercreutz, Eva Nordberg Karlsson, Javier Linares-Pastén
Version undefined posted 25 May 2022
Posted
May 25, 2022
10.26434/chemrxiv-2022-dt3bb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel halogen, methyl, methoxy and nitro ring-substituted octyl phenylcyanoacrylates

, Authors: Christian D. Etnyre, Carlos S. Font, Azxiel Frutos, Emily L. Fung, Cassandra E. Gomez, Ashley G. Gil Cardenas, Alexander P. Lopez, Leticia Martinez, Ruanum H. Razak, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-p1lf5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Generation of novel Diels-Alder reactions using a generative adversarial network

, Authors: Sheng Li, Xinqiao Wang, Yejian Wu, Hongliang Duan, Lan Tang
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-679c4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Diffusion coefficient measurement inconsistency as a parameter to monitor structural conformational changes in biomolecules

, Authors: Subhayan Chakraborty, Shalini Pandey, Arindam Ghosh
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-j4h2f
 
Category: Physical Chemistry
,
Working Paper
, Title:

Transition State Spectroscopy of the F + NH3 Reaction

, Authors: Mark Babin, Martin DeWitt, Jascha Lau, Marissa Weichman, Jongjin Kim, Hongwei Song, Hua Guo, Daniel Neumark
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-flcwb
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Modeling Hydrocarbons Adsorption in Amorphous Nanoporous Carbonaceous Materials

, Authors: Nicholas Corrente, Elizabeth Hinks, Aastha Kasera, Raleigh Gough, Peter Ravikovitch, Alexander Neimark
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-fs4kr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

One-Pot Two-Step Catalytic Synthesis of Rationally Designed 6-amino-2-pyridone-3,5-dicarbonitriles Enabling Anti-Cancer Bioactivity

, Authors: Lynden G Nicely, Ruturajsinh M Vala, Dipti B Upadhyay, Joaquina Nogales, Celestine Chi, Sourav Banerjee, Hitendra M Patel
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-d801x
 
Category: Catalysis
,
Working Paper
, Title:

Electrochemical Recycling of Adenosine Triphosphate in Biocatalytic Reaction Cascades

, Authors: Serge Ruccolo, Gilmar Brito, Melodie Christensen, Tetsuji Itoh, Keith Mattern, Kevin Stone, Neil Strotman, Alexandra Sun
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-smm08
 
Category: Physical Chemistry
,
Working Paper
, Title:

Towards Metal-free Photocatalysis: Photochemical Regeneration of Organic Hydride Donors Using Phenazine-based Photosensitizers

, Authors: Ravindra Weerasooriya, Matthew Drummer Drummer, Brian Thomas Phelan,, Jonathan Gesiorski, Emily Ann Sprague, Lin Chen, Ksenija Glusac
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-4skxb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

CrystalNets.jl: Identification of Crystal Topologies

, Authors: Lionel Zoubritzky, François-Xavier Coudert
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-bl6mf-v2
 
Category: Catalysis
,
Working Paper
, Title:

On the reactions of aryl and vinyl triflates with [Ni(COD)(dppf)]

, Authors: Megan Greaves, Thomas Ronson, Stephen Sproules, David Nelson
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-g8ng1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

, Authors: Abdulrahman Y. Zamani, Hrant P. Hratchian
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-j3hqb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods

, Authors: Yoshio Nishimoto, Stefano Battaglia, Roland Lindh
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-w1t0g-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Diagonal free processing of conventional phase sensitive COSY using Filter Diagonalization Method

, Authors: Indranil Ghosh, Subhayan Chakraborty, Shalini Pandey, Arindam Ghosh
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-f2gf6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular Mechanism of Autodissociation in Liquid Water: Density Functional Theory Molecular Dynamics Simulations

, Authors: Tatsuya Joutsuka
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-9t6vf-v2
 
Category: Catalysis
,
Working Paper
, Title:

Zirconium-Catalysed Hydrosilylation of Esters and Depolymerisation of Polyester Plastic Waste

, Authors: Liam Donnelly, Marie Kobylarski, Jean-Claude Berthet, Thibault Cantat
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-xtzxz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

CytroCell micronized cellulose enhances the structural and thermal properties of IntegroPectin cross-linked films

, Authors: Antonino Scurria, Mario Pagliaro, Giuseppe Pantaleo, Francesco Giordano, Francesco Meneguzzo, Rosaria Ciriminna
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-dsf0r
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

2,6-Bis[[bis(1,1-dimethylethyl)phosphino-κP]methyl]phenyl-κC]chlorohydro(phenylphosphine)iridium

, Authors: Neil Mucha, Rory Waterman
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-zzfqs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Design and optimization of Oestrogen Receptor PROTACs based on 4-hydroxytamoxifen

, Authors: Guillem Loren, Irene Espuny, Alicia Llorente, Craig Donoghue, Xavier Verdaguer, Roger Gomis, Antoni Riera
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-39b7b
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Deoxygenation of chalcogen oxides EO2 (E = S, Se) with phosphaWittig reagents

, Authors: Fabian Dankert, Priyanka Gupta, Tim Wellnitz, Wolfgang Baumann, Christian Hering-Junghans
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-vgqww
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Qualitative Analysis of Real Drug Evidence using DART-MS and the Inverted Library Search Algorithm

, Authors: Edward Sisco, Meghan G. Appley, Stephen S. Tennyson, Arun S. Moorthy
Version undefined posted 26 May 2022
Posted
May 26, 2022
10.26434/chemrxiv-2022-0gj08
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Profiling of 2000 Human Protein Groups with Direct Infusion Shotgun Proteome Analysis (DISPA) + CsoDIAq Software

, Authors: Yuming Jiang, Caleb Cranney, Jesse Meyer
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-d2bc9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fabrication of Naphthalimide Chemosensor by Inkjet Printing on Paper for the Detection of Uric Acid in Solution

, Authors: Vedant Karalkar, Adenike Akinyode, Clay Abraham, Jane Alford
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-0k9kk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Pitfalls of quantifying intersystem crossing rates in singlet-fission chromophore solutions

, Authors: Alexandra Stuart, Patrick Tapping, Tak Kee, David Huang
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-7jzv6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Supramolecular Activation of S8 by Cucurbiturils in Water and Mechanism of Reduction to H2S by Thiols: Insights into Biological Sulfane Sulfur Trafficking

, Authors: Arman Garcia, Lev Zakharov, Michael Pluth
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-k20hq
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A circular process for phosphoric acid plant wastewater facilitated by selective electrodialysis

, Authors: Lior Monat, Wei Zhang, Alice Jarošíková, Hao Haung, Roy Bernstein, Oded Nir
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-1zj37
 
Category: Organic Chemistry
,
Working Paper
, Title:

3-Exomethylene Sialic Acid Disaccharides as Substrate-Type Mechanism-Based Sialidase Inhibitors

, Authors: Ryo Fukazawa, Kana Oonuma, Risa Maeda, Keiya Uezono, Marie Kato, Hiroyuki Koshino, Masaki Morita, Taeko Miyagi, Mikiko Sodeoka, Go Hirai
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-vd8cr
 
Category: Materials Science
,
Working Paper
, Title:

Robotic cell assembly to accelerate battery research

, Authors: Bojing Zhang, Leon Fischer, Alexey Sanin, Helge Sören Stein
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-vt2n9
 
Category: Catalysis
,
Working Paper
, Title:

Cobalt-Catalyzed Hydrogenation Reactions Enabled by Ligand-Based Storage of Dihydrogen

, Authors: Sophie Anferov, Alexander Filatov, John Anderson
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-t3g9m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Overcoming Limitations in Decarboxylative Arylation via Ag-Ni Electrocatalysis

, Authors: Maximilian Palkowitz, Gabriele Laudadio, Simon Kolb, Jin Choi, Martins Oderinde, Tamara Ewing, Philippe Bolduc, TeYu Chen, Hao Zhang, Peter Cheng, Benxiang Zhang, Michael Mandler, Jeremy Richter, Michael Collins, Ryan Schioldager, Murali Dhar, Benjamin Vokits, Yeheng Zhu, Pierre-Georges Echeverria, Michael Poss, Scott Shaw, Sebastian Clementson, Nadia Petersen, Pavel Mykhailiuk, Phil Baran
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-rpnp8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve CB7 host-guest affinity predictions

, Authors: Duvan Gonzalez, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-4qxd5-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers

, Authors: Lei Wang, Robert Papoular, Noah Horwitz, Jiaze Xie, Arup Sarkar, Dario Campisi, Norman Zhao, Baorui Cheng, Tengzhou Ma, Alexander Filatov, Laura Gagliardi, John Anderson
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2021-1v37x-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-adiabatic Mapping Dynamics in the Phase Space of the SU(N) Lie Group

, Authors: Duncan Bossion, Wenxiang Ying, Sutirtha Chowdhury, Pengfei Huo
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-ntxcl-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Semi-automatic scheme for early-stage material search: developing solvent-solubility prediction of tetraphenylporphyrin derivatives securing chemical-space coverage

, Authors: Raku Shirasawa, Ichiro Takemura, Shinnosuke Hattori, Yuuya Nagata
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-05rf1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel ring-monosubstituted octyl phenylcyanoacrylates

, Authors: Ryan Claudio, Owen Howard, Stephanie M. Jurkowski, Charlie W. Kriebel, Tuyet Anh H. Le, Anne Leung, Paige E. Sevald, Oscar Rios, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-mpd44
 
Category: Catalysis
,
Working Paper
, Title:

Iodine–Iodine Cooperation Enables Metal-Free C–N Bond-Forming Electrocatalysis via Isolable Iodanyl Radicals

, Authors: Brandon Frey, Matthew Figgins, Gerard Van Trieste, Raanan Carmieli, David Powers
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-q01tz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Neumann’s Principle Based Eigenvector Approach for Deriving Non-Vanishing Tensor Elements for Nonlinear Optics

, Authors: Zishan Wu, Wei Xiong
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-p3jn9
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Pyridine Dearomatization Approach to the Matrine-type Lupin Alkaloids

, Authors: Jeffrey Kerkovius, Andrea Stegner, Aneta Turlik, Pik Hoi Lam, Kendall Houk, Sarah Reisman
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-0v94t
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cross-Metathesis approach to a,w-Bifunctional Compounds from Methyl Oleate and cis-2-Butene-1,4-diol

, Authors: Ajith Mudiyanselage, Sridhar Viamajala, Sasidhar Varanasi, Kana Yamamoto
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-5c8x9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

NO as a Reagent for Topochemical Framework Transformation and Controlled Nitric Oxide Release in Covalent Organic Frameworks

, Authors: Sebastian Emmerling, Johannes Maschita, Bettina V. Lotsch
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-czptr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids

, Authors: Adiran Garaizar, Tim Higginbotham, Ignacio Sanchez-Burgos, andres tejedor, Eduardo Sanz, JORGE R. ESPINOSA
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-sm80v
 
Category: Physical Chemistry
,
Review
, Title:

Advances in nano- and microscale NMR spectroscopy using diamond quantum sensors

, Authors: Robin D. Allert, Karl D. Briegel, Dominik B. Bucher
Version undefined posted 27 May 2022
Posted
May 27, 2022
10.26434/chemrxiv-2022-26s1t-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ab Initio Molecular Dynamics Study of Heterogeneity at Amorphous Silica/Water Interface

, Authors: Tatsuya Joutsuka
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-nfl1j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

, Authors: Oliver Melling, Marley Samways, Yunhui Ge, David Mobley, Jonathan Essex
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-7w90m
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Progressive Alignment of Crystals: Reproducible and Efficient Assessment of Crystal Structure Similarity

, Authors: Aaron Nessler, Okimasa Okada, Mitchell Hermon, Hiroomi Nagata, Michael Schnieders
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-sv30n
 
Category: Physical Chemistry
,
Working Paper
, Title:

Photoelectron spectroscopy of cryogenically cooled NiO2¯ via slow photoelectron velocity-map imaging

, Authors: Mark Babin, Martin DeWitt, Jascha Lau, Marissa Weichman, Jongjin Kim, Lan Cheng, Daniel Neumark
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-pvcmg-v2
 
Category: Energy
,
Working Paper
, Title:

Camphene-Assisted Fabrication of Free-Standing Lithium-Ion Battery Electrode Composites

, Authors: Jason Weeks, Samantha Lauro, James Burrow, Han Xiao, Joshua Pender, Chris Ellison, Charles Mullins
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-57lw3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring the NCS-382 Scaffold for CaMKIIα Modulation: Synthesis, Pharmacology, and Biophysical Characterization of Ph-HTBA as a Novel High-Affinity Brain-Penetrant Stabilizer of the CaMKIIα Hub Domain

, Authors: Yongsong Tian, Mohamed Shehata, Stine Gauger, Carolina Veronesi, Louise Hamborg, Louise Thiesen, Jesper Bruus-Jensen, Johanne Schlieper Royssen, Ulrike Leurs, Anne Sofie Larsen, Jacob Krall, Sara Solbak, Petrine Wellendorph, Bente Frølund
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-54d5q
 
Category: Materials Chemistry
,
Working Paper
, Title:

Predicting Indium Phosphide Quantum Dot Properties from Synthetic Procedures Using Machine Learning

, Authors: Hao Nguyen, Florence Dou, Nayon Park, Shenwei Wu, Harrison Sarsito, Benedicte Diakubama, Helen Larson, Emily Nishiwaki, Micaela Homer, Melanie Cash, Brandi Cossairt
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-b3fgw-v2
 
Category: Materials Science
,
Working Paper
, Title:

A molecular-locked organic crystal imitating the connection mode of base pairs

, Authors: XiaoNan Wung, Humin Chen, xiaojing song, di wang
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-7bdb0
 
Category: Physical Chemistry
,
Working Paper
, Title:

The molecular structure and phase equilibria of molten fluoride salt with and without dissolved cesium: FLiNaK-CsF (5 mol%)

, Authors: David Sprouster, Guiqiu Zheng, Shao-Chun Lee, Daniel Olds, Can Agca, Joanna McFarlane, Y Z, Boris Khaykovich
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-shntw
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Transforming the science of transformation toward sustainability: the case of ammonia and reactive nitrogen

, Authors: J. Marc Whalen, Stephen A. Matlin, Thomas A. Holme, Jaclyn J. Stewart, Peter G. Mahaffy
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-nwk6n
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantitative Predictions from Chemical Read-Across and Their Confidence Measures

, Authors: Arkaprava Banerjee, Mainak Chatterjee, Priyanka De, Kunal Roy
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-4s53w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cherry-picking resolvents: Recovering the valence contribution in X-ray two-photon absorption within the core--valence-separated equation-of-motion coupled-cluster response theory

, Authors: Josefine Andersen, Kaushik Nanda, Anna Krylov, Sonia Coriani
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-l34t8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes

, Authors: Charlie Maier, Nicholas Jackson
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-16cj5
 
Category: Energy
,
Working Paper
, Title:

Aqueous mid-infrared electrically switchable opaque building envelopes for all-season radiative thermoregulation

, Authors: Chenxi Sui, Jiankun Pu, Ting-Hsuan Chen, Yi-Ting Lai, Yunfei Rao, Xiuqiang Li, Jiawei Liang, Venkatasubramanian Viswanathan, Po-Chun Hsu
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-vldj6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Cobalt anti-MXenes as Promising Anode Materials for Sodium-ion Batteries

, Authors: Subhadeep Banerjee, Kalpak Ghosh, Sandeep K Reddy, Sharma S. R. K. C. Yamijala
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-22434
 
Category: Materials Chemistry
,
Working Paper
, Title:

Crystallographic–Morphological Paradoxes in Metal–Organic Frameworks

, Authors: Maria Chiara di Gregorio, Vivek Singh, Linda J. W. Shimon, Michal Lahav, Milko E. van der Boom
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-g34nc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Activity of metal-fluorine states upon delithiation of disordered rocksalt oxyfluorides.

, Authors: Indrani Roy, Khagesh Kumar, Haifeng Li, John william Freeland, Fanny rodolakis, Jordi Cabana
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-5pl5p
 
Category: Physical Chemistry
,
Working Paper
, Title:

A theoretical study of the structure and binding energies of dimers of Zn(II)-Porphyrin derivatives

, Authors: Sule Atahan-Evrenk
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-cq479
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective phosphorylation of RNA- and DNA-nucleosides under prebiotically plausible conditions

, Authors: Maximilian Bechtel, Eva Hümmer, Oliver Trapp
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-slqwz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvent-dependent dual emission processes in charge-transfer excited states of phenothiazine-triphenyltriazine conformers

, Authors: Ryu Tomohiro, Kiyoshi Miyata, Masaki Saigo, Yuushi Shimoda, Youichi Tsuchiya, Hajime Nakanotani, Chihaya Adachi, Ken Onda
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-d1qfc
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Mechanistic Understanding and Metal Tuning as a Strategy for Improving Alkyl–Alkyl Cross-Coupling Catalysis with Early Transition Metals

, Authors: Roman Belli, Victoria Tafuri, Courtney Roberts
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-2l5dw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct alpha-Amination of Amides and Lactams Enabled by the (3+2) Vinyl Azide-Enolate Cycloaddition Manifold

, Authors: Joseph Bell-Tyrer, Paul Hume, Phillip Grant, Margaret Brimble, Daniel Furkert
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-cf0c3-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems

, Authors: Ingo Tischler, Florian Weik, Robert Kaufmann, Michael Kuron, Rudolf Weeber, Christian Holm
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2021-39nhv-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Addressing Missing Data in GC×GC Metabolomics: Identifying Missingness Type and Evaluating the Impact of Imputation Methods on Experimental Replication

, Authors: Trenton J. Davis, Tarek R. Firzli, Emily A. Higgins Keppler, Matt Richardson, Heather D. Bean
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2021-v9djt-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Surface reduction stabilizes single-crystalline Ni-rich layered cathode for Li-ion batteries

, Authors: Qinglu Fan, Mateusz Jan Zuba, Yanxu Zong, Ashok Menon, Anthony T. Pacileo, Louis F.J. Piper, Guangwen Zhou, Hao Liu
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-fplt1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ene-gamma-lactam synthesis via (3+2) vinyl azide-enolate cycloaddition: Enolate addition to vinyl triazolinone intermediates

, Authors: Joseph Bell-Tyrer, Paul Hume, Margaret Brimble, Daniel Furkert
Version undefined posted 30 May 2022
Posted
May 30, 2022
10.26434/chemrxiv-2022-dhhj9
 
Category: Catalysis
,
Working Paper
, Title:

Tailoring the squalene-hopene cyclase for stereoconvergent and efficient cationic cyclization cascades

, Authors: Andreas Schneider, Christian Curado, Thomas Lystbaek, Silvia Osuna, Bernhard Hauer
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-xwcqj
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Thermal Decomposition Mechanisms of Volatile Molybdenum(VI) Bis-Imides

, Authors: Michael Land, Goran Bačić, Katherine Robertson, Seán Barry
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-4gs50
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

PDTAC: Targeted photodegradation of GPX4 triggers Ferroptosis and potent antitumor immunity

, Authors: Sijin Liu, Xi Zhao, Sufang Shui, Biao Wang, Yingxian Cui, Tairan Yuwen, Suwei Dong, Guoquan Liu
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-mw2kb
 
Category: Catalysis
,
Working Paper
, Title:

A Mean-Field Model for Oxygen Reduction Electrocatalytic Activity on High-Entropy Alloys

, Authors: Jack K. Pedersen, Christian M. Clausen, Lars Erik J. Skjegstad, Jan Rossmeisl
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-2prdx
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Membrane-based TBADT recovery: increasing the sustainability of continuous-flow photocatalytic HAT transformations

, Authors: Zhenghui Wen, Diego Pintossi, Manuel Nuno, Timothy Noel
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-fdxzn
 
Category: Materials Chemistry
,
Working Paper
, Title:

Investigation of Ion-Electrode Interactions of Linear Polyimides and Alkali Metal Ions for Next Generation Alternative-Ion Batteries

, Authors: Cara Gannett, Jaehwan Kim, Dave Tirtariyadi, Phillip Milner, Hector Abruna
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-ns4v4
 
Category: Materials Chemistry
,
Working Paper
, Title:

Evaluating Solvothermal and Mechanochemical Routes towards the Metal–Organic Framework Mg2(m-dobdc)

, Authors: Elena Chen, Ruth Mandel, Phillip Milner
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-3vkb5
 
Category: Catalysis
,
Working Paper
, Title:

Oxalate Oxidase for In Situ H2O2-generation in Unspecific Peroxygenase-Catalysed Drug Oxyfunctionalisations

, Authors: Elvira Romero, Magnus Johansson, Jared Cartwright, Gideon Grogan, Martin Hayes
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-qqp41
 
Category: Energy
,
Working Paper
, Title:

Long-term stability of ferri-/ferrocyanide as an electroactive component for redox flow battery applications: On the origin of apparent capacity fade

, Authors: Eric Fell, Diana De Porcellinis, Yan Jing, Valeria Gutierrez-Venegas, Roy Gordon, Sergio Granados-Focil, Michael Aziz
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-zl7l6
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Pushing steric limits in osmium(IV) tetraaryl complexes

, Authors: Joseph Parr, Clarissa Olivar, Thomas Saal, Ralf Haiges, Michael Inkpen
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2021-q4375-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Affinity Bioorthogonal Chemistry (ABC) Tags for Site-selective Conjugation, On-resin Protein-Protein Coupling, and Purification of Protein Conjugates

, Authors: Joseph Fox, Samuel Scinto, Tyler Reagle
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-qsqj9
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Dynamic Accumulation of the Quaternary Shale Biogas in Sanhu Area of the Qaidam Basin, China

, Authors: Zeyu Shao, Shijie He, Lili Hou, Yuchao Wang, Cong Tian, Xiaoxue Liu, Yuru Zhou, Mianzhu Hao, Caihua Lin
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-l5q6k
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Reconciling methane emission measurements for offshore oil and gas platforms with detailed emission inventories: Accounting for emission intermittency

, Authors: Zhichao Chen, Tara I. Yacovitch, Conner Daube, Scott C. Herndon, Darcy Wilson, Stacie Enoch, David T. Allen
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-dfjvv
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Catalytic production of ammonia from dinitrogen employing molybdenum complexes bearing N-heterocyclic carbene-based PCP-type pincer ligands

, Authors: Yoshiaki Nishibayashi, Yuya Ashida, Takuro Mizushima, Kazuya Arashiba, Akihito Egi, Hiromasa Tanaka, Kazunari Yoshizawa
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-jp6hz
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

One-shot active learning for globally optimal battery electrolyte conductivity

, Authors: Fuzhan Rahmanian, Monika Vogler, Christian Wölke, Peng Yan, Martin Winter, Isidora Cekic-Laskovic, Helge Sören Stein
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-1z8gn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Light-Driven Ecological-Evolutionary Dynamics in a Synthetic Replicator System

, Authors: Kai Liu, Alex W. P. Blokhuis, Chris van Ewijk, Armin Kiani, Juntian Wu, Wouter H. Roos, Sijbren Otto
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-f2lsd
 
Category: Materials Chemistry
,
Working Paper
, Title:

Reporting SERS enhancement factor: molecular surface coverage standards by grazing-incidence X-ray fluorescence.

, Authors: ELEONORA CARA, Philipp Hönicke, Yves Kayser, Burkhard Beckhoff, Petr Klapetek, Federico Ferrarese Lupi, Luca Boarino
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-8l2rc
 
Category: Energy
,
Working Paper
, Title:

Onset potential for electrolyte oxidation and Ni-rich cathode degradation in lithium-ion batteries

, Authors: Wesley M. Dose, Weiqun Li, Israel Temprano, Christopher A. O'Keefe, B. Layla Mehdi, Michael F. L. De Volder, Clare P. Grey
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-xxtl8
 
Category: Materials Chemistry
,
Working Paper
, Title:

A novel molecular assembly of cobalt-sulfite coordination polymer and melamine: a manifestation of magnetic anisotropy

, Authors: Ignacio Bernabe Virseda, Shiraz Ahmed Siddiqui, Alexander Prado-Roller, Michael Eisterer, Hidetsugu Shiozawa
Version undefined posted 31 May 2022
Posted
May 31, 2022
10.26434/chemrxiv-2022-dgrrl
 
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