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Category: Materials Science
,
Working Paper
, Title:

Pauling Number as Efficient Descriptors for Screening the Structures with Negative Thermal Expansion Characteristics

, Authors: Natalia Kireeva, Aslan Yu. Tsivadze
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-xrthv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational Investigation of a Series of Small Molecules as Lead Compounds for Lysyl hydroxylase-2 (LH2) Inhibition

, Authors: Yazdan Maghsoud, Erik Antonio Vázquez-Montelongo, Xudong Yang, Chengwen Liu, Zhifeng Jing, Juhoon Lee, Matthew Harger, Ally K. Smith, Miguel Espinoza, Hou-Fu Guo, Jonathan M. Kurie, Kevin N. Dalby, Pengyu Ren, G. Andrés Cisneros
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-dszd3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thiamyxins: Structure and Biosynthesis of Myxobacterial RNA-Virus-Inhibitors

, Authors: Patrick Haack, Kirsten Harmrolfs, Chantal Bader, Ronald Garcia, Antonia Gunesch, Sibylle Haid, Alexander Popoff, Alexander Voltz, Heeyoung Kim, Ralf Bartenschlager, Thomas Pietschmann, Rolf Müller
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-d2xnf
 
Category: Catalysis
,
Working Paper
, Title:

Expedited Total Synthesis of Brevianamide A via the Strategic Use of Gold(I)-Catalysis

, Authors: Ali Mansour, Fabien Gagosz
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-f61pb
 
Category: Energy
,
Working Paper
, Title:

Unravelling Water and Salt transport in Polyamide with Nuclear Magnetic Resonance Spectroscopy

, Authors: Mahsa Abbaszadeh, Ji LL Choi, Yudan Chen, Johannes Leisen, Madeline Garell, Seung Soon Jang, Yan-Yan Hu, Marta Hatzell
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-th2wh
 
Category: Materials Chemistry
,
Working Paper
, Title:

An ecosystem for digital reticular chemistry

, Authors: Kevin Maik Jablonka, Andrew S. Rosen, Aditi S. Krishnapriyan, Berend Smit
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-4g7rx
 
Category: Polymer Science
,
Working Paper
, Title:

Tailored Charge Transfer Kinetics in Organic Radical Batteries – A Joint Synthetic-Theoretical Approach

, Authors: Clara Zens, Christian Friebe, Ulrich S. Schubert, Martin Richter, Stephan Kupfer
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-qvbdk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Branching mechanism of photoswitching in Fe(II) polypyridyl complexes explained by full singlet-triplet-quintet dynamics

, Authors: Tamás Rozgonyi, György Vankó, Mátyás Pápai
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-nc1vt
 
Category: Materials Science
,
Working Paper
, Title:

In situ Synthesis of a Mesoporous MIL-100(Fe) Bacteria Exoskeleton

, Authors: Anastasia Permyakova, Alshaba Kakar, Jonathan Bachir, Effrosyni Gkaniatsou, Bernard Haye, Nicolas Menguy, Farid Nouar, Christian Serre, Nathalie Steunou, Thibaud Coradin, Francisco M Fernandes, Clémence Sicard
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-3mqbt
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Isolation of PD-L1 Extracellular Vesicle Subpopulations Using DNA Computation Mediated Microfluidic Tandem Separation

, Authors: Yinzhu Lu, Bingqian Lin, Weizhi Liu, Jialu Zhang, Lin Zhu, Chaoyong Yang, Yanling Song
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-w3hpw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Inviting Trifluoromethylated Pseudoprolines into Collagen Model Peptides

, Authors: Anaïs Terrien, Keyvan Rahgoshay, Emelyne Renaglia, Nathalie Lensen, Yves Jacquot, Rodrigue Marquant, Thierry Brigaud, Claire Loison, Grégory Chaume, Emeric Miclet
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-449g7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Physics-integrated Neural Differentiable (PiNDiff) Model for Composites Manufacturing

, Authors: Deepak Akhare, Tengfei Luo, Jian-Xun Wang
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-f40z9
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Synthesis of Skipped Dienes via Iridium-Catalyzed Allylic Alkylation of Phosphonate Carbanions

, Authors: Arko Seal, Santanu Mukherjee
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-3dnw8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Intrinsic Disorder of the Neuronal SNARE Protein SNAP25a in its Pre-fusion Conformation

, Authors: Tobias Stief, Lothar Gremer, Sonja Sonja Pribicevic, Reinhard Jahn, Angel Perez-Lara, Nils-Alexander Lakomek
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-wnfb5
 
Category: Physical Chemistry
,
Working Paper
, Title:

High Resolution Photoelectron Spectroscopy of the Acetyl Anion

, Authors: Marty DeWitt, Mark Babin, Jascha Lau, Tonia Solomis, Daniel Neumark
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-94p6s
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Competing single-chain folding and multi-chain aggregation pathways control solution-phase aggregate morphology of organic semiconducting polymers

, Authors: Belinda Boehm, Christopher McNeill, David Huang
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-j0p8n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mechanistic Insights Into Substrate Positioning Across Non-heme Fe(II)/alpha-ketoglutarate-dependent Halogenases and Hydroxylases

, Authors: David Kastner, Aditya Nandy, Rimsha Mehmood, Heather Kulik
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-wbw80
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Substituent Effect on Vibrationally Resolved Absorption Spectra and Exciton Dynamics of Dipyrrolonaphthyridinedion Aggregates

, Authors: ShiShi Feng, Yi Zhao, WanZhen Liang
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-hn0s1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Model Hemin Derivatives as a New Generation of Iron-based Nitric Oxide Scavengers

, Authors: Abhay Pandit, Amir Amir Alsharabasy, Jonas Warneke, Ziyan Warneke, Sharon Glynn, Pau Farràs
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-wv59g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Helix-forming aliphatic homo-δ-peptides foldamers based on conformational restriction of cyclopropane

, Authors: Mizuki Watanabe, Makoto Nagata, Ryohei Doi, Mai Uemura, Nanase Ochiai, Wataru Ichinose, Koichi Fujiwara, Yoshihiro Sato, Tomoshi Kameda, Koh Takeuchi, Satoshi Shuto
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2021-k0hj9-v2
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic Hydrogen Evolution Reaction by a Ni(N2O2) Complex Based on 2,2′-bipyridine

, Authors: Julia Dressel, Shelby Hooe, Juan Moreno, Diane Dickie, Charles Machan
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-3fsx4-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Topological analysis of functions on arbitrary grids: Applications to quantum chemistry

, Authors: Michael Hutcheon, Andrew Teale
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-dt5nj-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reversible Dihydrogen Activation and Catalytic H/D Exchange with Group 10 Heterometallic Complexes

, Authors: Martí Garçon, Andreas Phanopoulos, Andrew White, Mark Crimmin
Version undefined posted 01 September 2022
Posted
Sep 01, 2022
10.26434/chemrxiv-2022-8lx76
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing Silica-Kaolinite Interactions with Sum Frequency Generation Spectroscopy

, Authors: Mokhtar Rashwan, Benjamin Rehl, Nikolas Romaniuk, Julianne Gibbs
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-6w199
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of New Co(II), Rh(III) and Pt(II) Guanidine and Thiourea Complexes

, Authors: Weihao Da, T. Harri Jones, Jian-Bin Lin, Barry Blight
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-zmxm1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Current density functional framework for spin–orbit coupling

, Authors: Christof Holzer, Yannick J. Franzke, Ansgar Pausch
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-4q7x7-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrophoresis-assisted multilayer assembly of nanoparticles for sensitive lateral flow immunoassay

, Authors: Vasily Panferov, Nikita Ivanov, Tony Mazzulli, Davor Brinc, Vathany Kulasingam, Sergey Krylov
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-q92j8
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis, Structure, and Hydroboration Reactivity of Anionic Nickel(0) Complexes Supported by Bidentate NHC-Pyridone Ligands

, Authors: C. Rose Kennedy, Medina Afandiyeva, Xijue Wu, Abhishek Kadam, William Brennessel
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-gk2cs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrocatalyst Decomposition Pathways: Torsional Strain in a Second Sphere Proton Relay Shuts Off CO2RR in a Re(2,2’-bipyridyl)(CO)3X Type Electrocatalyst

, Authors: Zachary Dubrawski, Chia Yun Chang, Cody Carr, Benjamin Gelfand, Warren Piers
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-nj547
 
Category: Organic Chemistry
,
Working Paper
, Title:

(Alkali metal)decarboxylation reaction: Lone pair participation and design of diastereoselective enolate formation

, Authors: Yuji Naruse, Tsubasa Ando
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-djw3f
 
Category: Physical Chemistry
,
Working Paper
, Title:

Bio-inspired heterogeneous Fe4S4 single-cluster catalyst for enhanced electrochemical CO2 reduction to CH4

, Authors: Hengyue Xu, Lan Ma
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-dhj14
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient and Scalable Electrostatics via Spherical Grids and Treecode Summation

, Authors: Andrew Simmonett, Bernard Brooks, Thomas Darden
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-6xzql
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reductive Activation of N2 using a Calcium/Potassium Bimetallic System Supported by an Extremely Bulky Diamide Ligand

, Authors: Rahul Mondal, Yuvaraj Kuppusamy, Thayalan Rajeshkumar, Laurent Maron, Cameron Jones
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-dcqc3
 
Category: Materials Science
,
Working Paper
, Title:

Steric and Hydrophobic Control Over Sequence-Defined Peptide Templates to Modulate the Properties of Polydiacetylene Nanomaterials

, Authors: Yuyao Kuang, Ze-Fan Yao, Sujeung Lim, Catherine Ngo, Herdeline Ann Ardoña
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-7zf4p-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Choice of Reference Orbitals for Linear-Response Calculations of Solution-Phase K-Edge X-Ray Absorption Spectra

, Authors: Kevin Carter-Fenk, Martin Head-Gordon
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-4w832
 
Category: Organic Chemistry
,
Working Paper
, Title:

Merging dual photoredox/cobalt catalysis and boronic acid (derivatives) activation for the Minisci reaction

, Authors: Serena Pillitteri, Prabhat Ranjan, Gerardo M. Ojeda-Carralero, Laura Y. Vázquez Amaya, Javier E. Alfonso-Ramos, Erik V. Van der Eycken, Upendra K. Sharma
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-f8z56-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Conjugation-Modulated Excitonic Coupling Brightens Multiple Triplet Excited States

, Authors: Tao Wang, Abhishek Kumar Gupta, Sen Wu, Alexandra Slawin, Eli Zysman-Colman
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-zbjzl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Molecular Framework Analysis of the Generated Database GDB-13s

, Authors: Ye Buehler, Jean-Louis Reymond
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-7642g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Complementary Characterization of the Chemical Bond

, Authors: Maciej Hendzel, Maciej Fidrysiak, Józef Spałek
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-6g260
 
Category: Physical Chemistry
,
Working Paper
, Title:

Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole

, Authors: Madhubani Mukherjee, Ragesh Kumar T. P., Miloš Ranković, Pamir Nag, Juraj Fedor, Anna I. Krylov
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-33gmb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct photolysis of 4-tert-alkyl-1,4-dihydropyridines under blue-light irradiation for the generation of tertiary alkyl radicals

, Authors: Prasadi Gallage, Spencer Pitre
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-2vz00-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stair-Like Narrow Nanographene with Diradicaloid Character at the Topological Interface

, Authors: Zuhao Li, Yue Tang, Jing Guo, Jun Zhang, Wang Xiao, Yifan Yao, Sheng Xie, Zebing Zeng
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-tqxb3
 
Category: Catalysis
,
Working Paper
, Title:

Combined biocatalytic reductive amination and deuteration to prepare isotopically labelled amino acids for NMR analysis of large proteins

, Authors: Jack Rowbotham, Jake Nicholson, Miguel Ramirez, Kouji Urata, Peter Todd, Gogulan Karunanithy, Lars Lauterbach, Holly Reeve, Andrew Baldwin, Kylie Vincent
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-82tz0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Obtaining and characterizing stable bicontinuous cubic morphologies and their nanochannels in lyotropic liquid crystal membranes

, Authors: Subin Sahu, Nathanael Schwindt, Benjamin Coscia, Michael Shirts
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-77nw2
 
Category: Catalysis
,
Working Paper
, Title:

Evaluating Multi-Resonant Thermally Activated Delayed (MR-TADF) Fluorescent Compounds as Photocatalysts

, Authors: Callum Prentice, James Morrison, Andrew Smith, Eli Zysman-Colman
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-mm6pw
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Formation, Reactivity and Decomposition of Aryl Phospha-Enolates

, Authors: Stephanie Urwin, Jose Goicoechea
Version undefined posted 02 September 2022
Posted
Sep 02, 2022
10.26434/chemrxiv-2022-vjl32
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dispersion energy from the time-independent coupled-clusters polarization propagator

, Authors: Piotr Zuchowski, Robert Moszynski
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-s8zmq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Box-Behnken Optimization and Theoretical Study for Copper Recovery from Scrap Laptop Computer Printed Circuit Board by Malonic Acid and Hydrogen Peroxide

, Authors: Abiodun Aderibigbe, Funbi Olasupo, Deborah Odubola, Temitope Akintayo
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-d11vb
 
Category: Catalysis
,
Working Paper
, Title:

Identification of single Ru(II) ions on ceria as a highly active catalyst for abatement of NOx pollutants

, Authors: Konstantin Khivantsev, Nicholas R. Jaegers, Hristiyan A. Aleksandrov, Libor Kovarik, Mark Engelhard, Inhak Song, Jinshu Tian, Linxiao Chen, Debora Meira, Xavier Isidro Pereira Hernandez, Georgi N. Vayssilov, Yong Wang, János Szanyi
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2021-vr21g-v3
 
Category: Catalysis
,
Working Paper
, Title:

Confinement effect catalysis with covalent organic frameworks for highly efficient synthesis of lactide

, Authors: Jinyu Zhao, Guangming Guo, Danbo Wang, Hui Liu, Zhenxiu Zhang, Lishui Sun, Naixiu Ding, Zhibo Li, Yingjie Zhao
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-xbjw2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Heterobifunctional Ligase Recruiters Enable Pan-Degradation of Inhibitor of Apoptosis Proteins

, Authors: Yuen Lam Dora Ng, Aleša Bricelj, Jacqueline A. Jansen, Arunima Murgai, Michael Gütschow, Jan Krönke, Christian Steinebach, Izidor Sosič
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-pt7gj
 
Category: Catalysis
,
Working Paper
, Title:

Diverse Alkyl–Silyl Cross-Coupling via Homolysis of Unactivated C(sp3)–O Bonds with the Cooperation of Gold and Amphoteric Oxides

, Authors: Hiroki Miura, Masafumi Doi, Yuki Yasui, Yosuke Masaki, Hidenori Nishio, Tetsuya Shishido
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-5nbzs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Control on dissipative kinetics reveals the entropically-dominated essence of interlocked molecular machines

, Authors: Simone Di Noja, Marina Garrido, Lorenzo Gualandi, GIULIO RAGAZZON
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-wqpxm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Unsupervised pharmaceutical polymorph identification and multicomponent particle mapping of ToF-SIMS data by non-negative matrix factorization

, Authors: Thomas P. Forbes, Greg Gillen, Amanda J. Souna, Jeffrey Lawrence
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-n03zl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Electrochemical detection of dopamine using a simple redox cycling-based device

, Authors: Mustafa Şen
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-r2szm
 
Category: Nanoscience
,
Working Paper
, Title:

Depletion-driven assembly of polymer-coated nanocrystals

, Authors: Allison M. Green, Sanket Kadulkar, Zachary M. Sherman, Thomas M. Fitzsimons, Charles K. Ofosu, Jiajun Yan, David Zhao, Jan Ilavsky, Adrianne M. Rosales, Brett A. Helms, Venkat Ganesan, Thomas M. Truskett, Delia J. Milliron
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-wzwnm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening

, Authors: Felix Zeller, Eric Berquist, Evgeny Epifanovsky, Tim Neudecker
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-gfp1k
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Performance Evaluation of In-source Ion Activation Hardware for Collision-Induced Unfolding of Proteins and Protein Complexes on a Drift Tube Ion Mobility-Mass Spectrometer

, Authors: Varun Gadkari, Brock Juliano, Christopher Mallis, Jody May, Ruwan Kurulugama, John Fjeldsted, John McLean, David Russell, Brandon Ruotolo
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-njhrw
 
Category: Energy
,
Working Paper
, Title:

Solvent-free Route to High-performance Electrode Materials for Li/Na Storage from Mechanochemically Synthetised MOFs/MXene Composites

, Authors: Xiaoyan Shi, Weiquan Liang, Weikun Lin, Bin Chen, Lianyi Shao, Zhipeng Sun, Felipe Garcia
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-xz6vh
 
Category: Physical Chemistry
,
Working Paper
, Title:

An Alternative Strategy for Spectral Tuning of Flavin-binding Fluorescent Proteins

, Authors: Mohammad Pabel Kabir, Daniel Ouedraogo, Yoelvis Orozco-Gonzalez, Giovanni Gadda, Samer Gozem
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-kqmfc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biomimetic Photo-Switches Softening Model Lipid Membranes

, Authors: Jeremy Pecourneau, Raul Losantos, Anastasiia Delova, Yann Bernhard, Stephane Parant, Maxime Mourer, Andreea Pasc, Antonio Monari
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-9wzgg
 
Category: Catalysis
,
Working Paper
, Title:

Engineering enzyme substrate scope complementarity for promiscuous cascade synthesis

, Authors: Allwin D. McDonald, Samantha K. Bruffy, Aadhishre T. Kasat, Andrew R. Buller
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-snxxm
 
Category: Nanoscience
,
Working Paper
, Title:

Valleytronic full configuration-interaction approach: An application to the excitation spectra of Si double-dot qubits

, Authors: Constantine Yannouleas, Uzi Landman
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-q3p1n
 
Category: Materials Chemistry
,
Working Paper
, Title:

Controlled dual functionalization of lignin generates unique properties in gelatin-based hydrogels

, Authors: Stefania Bertella, Vijay Kumar Rana, Peyman Karami, Lukasz Richter, Francesco Stellacci, Dominique Pioletti, Jeremy Luterbacher
Version undefined posted 05 September 2022
Posted
Sep 05, 2022
10.26434/chemrxiv-2022-7j6m6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Either accurate singlet-triplet gaps or excited-state structures: Testing and understanding the performance of TD-DFT for TADF emitters

, Authors: Thomas Froitzheim, Stefan Grimme, Jan-Michael Mewes
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-rdtxc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Computational investigations of the excited state dynamics and quenching mechanisms of polycyclic aromatic hydrocarbon DNA adducts in solution

, Authors: Solomon Yamoah Effah, W. K. D. N. Kaushalya, Mark A. Hix, Alice R. Walker
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-jrq2q
 
Category: Physical Chemistry
,
Working Paper
, Title:

Path integral representation of the Dirac equation and integration order

, Authors: Han Geurdes
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-xzz3r
 
Category: Organic Chemistry
,
Working Paper
, Title:

Strain-Release Controlled [4+2+1] Reaction of Cyclopropyl-Capped Diene-Ynes/Diene-enes and CO Catalyzed by Rhodium

, Authors: Zhi-Xiang Yu, Chen-Long Li, Yusheng Yang, Zhao-Chen Duan, Yi Zhou
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-9g62z-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Understanding chemical processes with entropic sampling

, Authors: Yuji Kaiya, Ryo Tamura, Koji Tsuda
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-bhtgd
 
Category: Polymer Science
,
Working Paper
, Title:

Molecular-scale exploration of mechanical properties and interactions of poly(lactic acid) with cellulose and chitin

, Authors: Paulo Mileo, Caroline Krauter, Jeffrey Sanders, Andrea Browning, Mathew Halls
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-2wnzw
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Photoelectrochemical detection of calcium ions based on hematite nanorod sensor substrates

, Authors: Bo Zhou, Yunlu Jiang, Qian Guo, Anirban Das, Ana Sobrido, Karin Hing, Anatoly Zayats, Steffi Krause
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-fhq71
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

D-Peptide and D-Protein technology: Recent advances, challenges, and opportunities

, Authors: Louis Y.P. Luk, Yi Jin, Alexander J. Lander
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-g5nvr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthetic control of intrinsic defect formation in metal oxide nanocrystals using dissociated spectator metal salts

, Authors: Kihoon Kim, Jiwon Yu, Jungchul Noh, Lauren Reimnitz, Matthew Chang, Daniel Gamelin, Brian Korgel, Gyeong Hwang, Delia Milliron
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-38ws8
 
Category: Materials Science
,
Working Paper
, Title:

AFM manipulation of EGaIn microdroplets to generate controlled, on-demand contacts on molecular self-assembled monolayers

, Authors: Eugene Jia Hao Soh, Hippolyte P.A.G. Astier, Dan Daniel, Jia Qing Isaiah Chua, Ali Miserez, Zian Jia, Ling Li, Sean J. O' Shea, Harish Bhaskaran, Nikodem Tomczak, Christian A. Nijhuis
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-nh73d
 
Category: Catalysis
,
Working Paper
, Title:

Tantalum Ureate Complexes for Photocatalytic Hydroaminoalkylation

, Authors: Han Hao, Manfred Manßen, Laurel Schafer
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-vcn22
 
Category: Catalysis
,
Working Paper
, Title:

Platinum Graphene Catalytic Condenser for Millisecond Programmable Metal Surfaces

, Authors: Tzia Ming Onn, Sallye Gathmann, Silu Guo, Surya Pratap S. Solanki, Amber Walton, Benjamin Page, Geoffrey Rojas, Matthew Neurock, Lars C. Grabow, K. Andre Mkhoyan, Omar A. Abdelrahman, C. Daniel Frisbie, Paul Dauenhauer
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-ll557-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational study of the intercalation of NO2 between bilayer MoTe2

, Authors: Maciej Jan Szary
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-88x2b-v2
 
Category: Materials Science
,
Working Paper
, Title:

Anti-Arrhenius Passage of Gaseous Molecules through 2D Membranes

, Authors: Petr Dementyev, Armin Gölzhäuser
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-mgwtl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Quantification of the Steric Properties of 1,8-Naphthyridine Based Ligands in Dinuclear Complexes

, Authors: Lars Killian, Roel Bienenmann, Daniël Laurens Johannes Broere
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-1pp03
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Role of Serine Coordination in the Structural and Functional Protection of the Nitrogenase P-cluster

, Authors: Hannah Rutledge, Mackenzie Field, Jonathan Rittle, Michael Green, F. Akif Tezcan
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-wjqq6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How good are AlphaFold models for docking-based virtual screening?

, Authors: Valeria Scardino, Juan I. Di Filippo, Claudio Cavasotto
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-sgj8c
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Extraction of flavonoids from Spatholobus suberectus with deep eutectic solvent

, Authors: Long Li, Yanying Zheng, Yongqi Wang, Yiyi Wang
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-x5sjj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Atomistic insights into the mechanical anisotropy and fragility of monolayer fullerene networks using quantum mechanical calculations and machine-learning molecular dynamics simulations

, Authors: Penghua Ying, Haikuan Dong, Ting Liang, Zheyong Fan, Zheng Zhong, Jin Zhang
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-kgxfk-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Monitoring the curing efficiency of a plant-based green engineered additive on caprine skin: A Spectroscopic and Chemometric novel approach

, Authors: Md. Mokarom Hossain, Uttam Kumar Roy
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-j2khr-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Brokering between tenants for an international materials acceleration platform

, Authors: Monika Vogler, Jonas Busk, Hamidreza Hajiyani, Peter Bjørn Jørgensen, Nehzat Safaei, Ivano Castelli, Francisco Fernando Ramírez, Johan Carlsson, Giovanni Pizzi, Simon Clark, Felix Hanke, Arghya Bhowmik, Helge Sören Stein
Version undefined posted 06 September 2022
Posted
Sep 06, 2022
10.26434/chemrxiv-2022-grgrd
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ion mobility-mass spectrometry and collision induced unfolding of designed bispecific antibody therapeutics

, Authors: Rosendo Villafuerte-Vega, Henry Li, Thomas Slaney, Naresh Chennamsetty, Guodong Chen, Li Tao, Brandon Ruotolo
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-3j82b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electrostatic Embedding of Machine Learning Potentials

, Authors: Kirill Zinovjev
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-rknwt-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A combined DFT-predictive and experimental exploration of the sensitivity towards nucleofuge variation in zwitterionic intermediates relating to mechanistic models for unimolecular chemical generation and trapping of free C2 and alternative bimolecular pathways involving no free C2.

, Authors: Henry Rzepa, Miki Arita, Kazunori Miyamoto, Masanobu Uchiyama
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-15945-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Near-Infrared Electroluminescence beyond 940 nm in Pt(N^C^N)X Complexes: Influencing Aggregation with the Ancillary Ligand X

, Authors: Rebecca Salthouse, Piotr Pander, Dmitry Yufit, Fernando Dias, J.A. Gareth Williams
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-rqgs0
 
Category: Materials Science
,
Working Paper
, Title:

Multi-particle orientational correlations are responsible for the nonlinear dielectric effect: Analysis of temperature-dependent measurements for glycerol

, Authors: Dmitry Matyushov
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-2p1qb
 
Category: Materials Science
,
Working Paper
, Title:

Conformal CVD of boron-rich BxC thin films from triethylboron

, Authors: Arun Choolakkal, Hans Högberg, Jens Birch, Henrik Pedersen
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-nnbhf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electron counting and high pressure phase transformations in metal hexaborides

, Authors: Harry Morgan, Anastassia Alexandrova
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-f9v72
 
Category: Chemical Education
,
Working Paper
, Title:

Periodic system converges and is affected by wars

, Authors: Andres M. Bran, Peter F. Stadler, Juergen Jost, Guillermo Restrepo
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-clbrk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of the Hydrogen Bonding Environment on Vibrational Coupling in the Electrical Double Layer at the Silica/Aqueous Interface

, Authors: Shyam Parshotam, Benjamin Rehl, Franziska Busse, Alex Brown, Julianne M. Gibbs
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-6096h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Preparation of new bicyclo[2.1.1]hexane compact modules: an opening towards to novel sp3-rich chemical space

, Authors: Loic Herter, Ilias Koutsopetras, Lorenzo Turelli, Thomas Fessard, christophe Salome
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-4hc8x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rapid and scalable halosulfonylation of strain-release reagents

, Authors: Helena Pickford, Vasyl Ripenko, Ryan McNamee, Serhii Holovchuk, Amber Thompson, Russell Smith, Pavel Mykhailiuk, Edward Anderson
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-6trwf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

1,3 dipolar cycloaddition of münchnones: Factors behind the regio-selectivity

, Authors: Meylin Bocalandro, Juan J. González Armesto, Luis A. Montero-Cabrera, Marco Martínez González
Version undefined posted 07 September 2022
Posted
Sep 07, 2022
10.26434/chemrxiv-2022-cpjsj
 
Category: Materials Chemistry
,
Working Paper
, Title:

A 3D Extra-Large Pore Zeolite Enabled by 1D-to-3D Topotactic Condensation of a Chain Silicate

, Authors: Jian Li, Zihao Rei Gao, Qing-Fang Lin, Chenxu Liu, Fangxin Gao, Cong Lin, Siyao Zhang, Hua Deng, Alvaro Mayoral, Wei Fan, Song Luo, Xiaobo Chen, Hong He, Miguel A. Camblor, Fei-Jian Chen, Jihong Yu
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-3jtxh-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Gravitational settling of active droplets

, Authors: Alexander C. Castonguay, R. Kailasham, Ciera M. Wentworth, Caleb H. Meredith, Aditya S. Khair, Lauren D. Zarzar
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-43g7d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ritonavir Form III: Lightning strikes twice at the same time, 137 miles apart

, Authors: Stephan Parent, Pamela Smith, Dale Purcell, Daniel Smith, Susan Bogdanowich-Knipp, Ami Bhavsar, Larry Chan, Jordan Croom, Haley Bauser, Andrew McCalip, Stephen Byrn, Adrian Radocea
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-49tzw
 
Category: Catalysis
,
Working Paper
, Title:

Oxygen evolution at the BiVO4-water interface: Mechanism of the water dehydrogenation reaction

, Authors: Sai Lyu, Julia Wiktor, Alfredo Pasquarello
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-p296f
 
Category: Materials Science
,
Working Paper
, Title:

Edge Contacts accelerate the Response of MoS2 Photodetectors

, Authors: Fabian Strauss, Christine Schedel, Marcus Scheele
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-6lkj0
 
Category: Polymer Science
,
Working Paper
, Title:

Efficient Manufacture, Deconstruction, and Upcycling of High-Performance Thermosets and Composites

, Authors: Evan Lloyd, Julian Cooper, Peyton Shieh, Douglas Ivanoff, Nil Parikh, Edgar Mejia, Keith Husted, Leticía Costa, Nancy Sottos, Jeremiah Johnson, Jeffrey Moore
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-9b0pq-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Tricolor Visible Wavelength-selective Photodegradable Hydrogel Biomaterials

, Authors: Teresa Rapp, Cole DeForest
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-hlbk6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Free Radical-based Sequencing for Native Top-Down Mass Spectrometry

, Authors: Carolina Rojas Ramirez, Rayan Murtada, Jinshan Gao, Brandon Ruotolo
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-1874n
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Water-soluble Ionic Metal-Organic Polyhedra as a Versatile Platform for Enzyme Bio-immobilization

, Authors: Benjamin Le Ouay, Ryosuke Minami, Rin Kunitomo, Yuta Ohtsubo, Kohei Torikai, Ryo Ohtani, Clemence Sicard, Masaaki Ohba
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-bhgjl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Electrolyte contact changes nano-Li4Ti5O12 bulk properties – surface polarons enable Li+ equilibrium between bulk and electrolyte

, Authors: Philipp Schleker, Cristina Grosu, Marc Paulus, Peter Jakes, Robert Schlögl, Rüdiger-A. Eichel, Christoph Scheurer, Josef Granwehr
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-z7pnt
 
Category: Energy
,
Working Paper
, Title:

Resolving high potential structural deterioration in Ni-rich layered cathode materials for lithium-ion batteries operando

, Authors: Anastasiia Mikheenkova, Olof Gustafsson, Casimir Misiewicz, William R. Brant, Maria Hahlin, Matthew J. Lacey
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-jf09w
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Amplified EQCM-D Detection of Extracellular Vesicles using 2D Gold Nanostructure Arrays Fabricated by Block Copolymer Self-assembly

, Authors: Jugal Suthar, Alberto Alvarez-Fernandez, Gareth R. Williams, Stefan Guldin
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-609ck
 
Category: Catalysis
,
Working Paper
, Title:

Metal-Free Covalent Organic Frameworks Containing Precise Heteroatoms for Efficient Oxygen Reduction Reaction

, Authors: Qianrong Fang, Jiali Li, Ji Jia, Jinquan Suo, Cuiyan Li, Yusran Yusran, Hui Li, Valentin Valtchev, Shilun Qiu, xiaoming Liu
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-k3dq1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Probing Methyl Group Dynamics in Proteins by NMR Cross-Correlated Dipolar Relaxation and Molecular Dynamics Simulations

, Authors: Ahmed A. A. I. Ali, Falk Hoffmann, Lars V. Schäfer, Frans A. A. Mulder
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-72rbc-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The molecular effect of wearing silver-threaded clothing on the human skin

, Authors: Alexey Melnik, Chris Callewaert, Kathleen Dorrestein, Rosie Broadhead, Jeremiah J. Minich, Madeleine Ernst, Greg Humphrey, Gail Ackermann, Rob Gathercole, Alexander A. Aksenov, Rob Knight, Pieter C. Dorrestein
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-8w268
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Proton-Donating and Chemistry-Dependent Buffering Capability of Amino Acids for the Hydrogen Evolution Reaction

, Authors: John Brown, Alexis Grimaud
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-d6w1n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural Basis for Inhibition of Mutant EGFR with Lazertinib (YH25448)

, Authors: David Heppner, Tyler Beyett, Tatiana Shaurova, Calvin Pham, Florian Wittlinger, Ilse Schaeffner, Bo Yang, Blessing Ogboo, Stefan Laufer, Michael Eck, Pamela Hershberger
Version undefined posted 08 September 2022
Posted
Sep 08, 2022
10.26434/chemrxiv-2022-5m8h5-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Large dataset of molecular and reaction energies from multi-level quantum chemical methods

, Authors: Surajit Nandi, Tejs Vegge, Arghya Bhowmik
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-fs70n-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

First steps in the inverse design of porous metal oxide materials: lacunary WellsDawson anion

, Authors: Daniel Malcolm, Laia Vilà-Nadal
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-db0z9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fucose migration: where to ?

, Authors: Baptiste Moge, Baptiste Schindler, Oznur Yeni, Isabelle Compagnon
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-m22ws
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unified Access to Pyrimidines and Quinazolines Enabled by N-N Cleaving Carbon Atom Insertion

, Authors: Ethan Hyland, Patrick Kelly, Alexander McKillop, Balu Dherange, Mark Levin
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-qk69t
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Extension of Generic Amyloid Hypothesis to Metabolites of Urea Cycle and Uric Acid pathway

, Authors: Monisha Patel, Shilpi Gupta, Aayushi Joshi, Basil Wilson, Manoj Pandey, Nidhi Gour
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-w0d5g-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Reversible microscale assembly of nanoparticles driven by the phase transition of a thermotropic liquid crystal

, Authors: Niamh Mac Fhionnlaoich, Stephen Schrettl, Nicholas B. Tito, Ye Yang, Malavika Nair, Luis A. Serrano, Kellen Harkness, Paulo Jacob Silva, Holger Frauenrath, W Craig Carter, Francesco Stellacci, Stefan Guldin
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2021-c93dp-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Modular and Efficient Synthetic Platform for the Construction of Supramolecular Mono-telechelic Polymers

, Authors: Jiaxiong Liu, Fang Huang, Yiliu Liu
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-hs89d
 
Category: Materials Science
,
Working Paper
, Title:

Side-chain torsional dynamics strongly influence charge transport in organic semiconductors

, Authors: Peter Banks, Adam Dyer, Adam Whalley, Michael Ruggiero
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-lcnkp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Photoisomerization of phytochrome chromophore models: An XMS-CASPT2 study

, Authors: Aditya Gopalakrishna Rao, Igor Schapiro
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-b6078
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and Post-Processing of Chemically Homogeneous Nanothreads from 2,5-Furandicarboxylic Acid

, Authors: Samuel Dunning, Bo Chen, Li Zhu, George Cody, Stella Chariton, Vitali Prakapenka, Dongzhou Zhang, Timothy Strobel
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-45nt5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization At Scale

, Authors: Joshua Horton, Simon Boothroyd, Jeffrey Wagner, Joshua Mitchell, Trevor Gokey, David Dotson, Pavan Behara, Venkata Ramaswamy, Mark Mackey, John Chodera, Jamshed Anwar, David Mobley, Daniel Cole
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-6h628
 
Category: Catalysis
,
Working Paper
, Title:

Reaction Environment Impacts Charge Transfer But Not Chemical Reaction Steps in Hydrogen Evolution Catalysis

, Authors: Bryan Y. Tang, Ryan P. Bisbey, Kunal M. Lodaya, Wei Lun Toh, Yogesh Surendranath
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-2ln30
 
Category: Organic Chemistry
,
Working Paper
, Title:

Machine Learning-Guided Discovery of New Electrochemical Reactions

, Authors: Andrew Zahrt, Yiming Mo, Kakasaheb Y. Nandiwale, Ron Shprints, Esther Heid, Klavs Jensen
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-bjg1p
 
Category: Materials Chemistry
,
Working Paper
, Title:

Building a high-performance organic cathode material containing electron-withdrawing groups for lithium-ion batteries

, Authors: Qi Liu, Daozhen Shen, Xiaojuan Chen, Chen Chen, Qingyan Jiang, Lixin Su, Hongren Rong, Hongjiang Liu
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-n5468
 
Category: Energy
,
Working Paper
, Title:

Understanding the capacity fade in polyacrylonitrile binder-based LiNi0.5Mn1.5O4 cells

, Authors: Alma Mathew, Casimir Misiewicz, Matthew J. Lacey, Satu Kristiina Heiskanen, Jonas Mindemark, Erik Berg, Reza Younesi, Daniel Brandell
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-jrcft-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dissecting transmembrane bicarbonate transport by 1,8-di(thio)amidocarbazoles

, Authors: Krystyna Maslowska-Jarzyna, Alessio Cataldo, Anna Marszalik, Ilona Ignatikova, Stephen Butler, Radosław Stachowiak, Michał J. Chmielewski, Hennie Valkenier
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-q4ck3-v2
 
Category: Energy
,
Working Paper
, Title:

Thermoelectric properties of Zintl arsenide EuCuAs

, Authors: Naoto Nakamura, Yosuke Goto, Yuki Nakahira, Akira Miura, Chikako Moriyoshi, Chul-Ho Lee, Hidetomo Usui, Yoshikazu Mizuguchi
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-kkx39
 
Category: Organic Chemistry
,
Working Paper
, Title:

Collective Total Synthesis of Mavacuran Alkaloids via an Intermo-lecular 1,4-Addition Approach

, Authors: Audrey Mauger, Maxime Jarret, Aurélien Tap, Rémi Perrin, Régis Guillot, Cyrille Kouklovsky, Guillaume Vincent
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-4nvqq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Massively Parallel Fragment-Based Quantum Chemistry for Large Molecular Systems: The Serestipy Software

, Authors: Patrick Eschenbach, Niklas Niemeyer, Johannes Neugebauer
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-w59zp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A fluorescent photoaffinity probe for formyl peptide receptor 1 labelling in living cells

, Authors: Devon Field, Stuart Warriner, Megan Wright
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2022-222bt
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamic Self-organization in an Open Reaction Network: A Principle for the Emergence of Life

, Authors: Yoshihiro Nakato
Version undefined posted 09 September 2022
Posted
Sep 09, 2022
10.26434/chemrxiv-2021-r3lqh-v9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Influence of Wooden Flooring on the Indoor Air Quality - Influence of Flooring Type

, Authors: Swaraj Paul
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-116hx
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Al–Sc Bonded Complexes: Synthesis, Structure, and Reaction with Benzene in the Presence of Alkyl Halide

, Authors: Genfeng Feng, Ka Lok Chan, Zhenyang Lin, Makoto Yamashita
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-sd8hr
 
Category: Polymer Science
,
Working Paper
, Title:

Unexpected Direct Synthesis of Tunable Redox-Active Benzil-Linked Polymers via the Benzoin Reaction

, Authors: Christina Cong, Jaehwan Kim, Cara Gannett, Hector Abruna, Phillip Milner
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-d429q
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optimization of headspace solid-phase microextraction of volatile organic compounds from dry soil samples by porous coatings using COMSOL Multiphysics

, Authors: Bulat Kenessov, Anel Kapar
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-vw8nv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Auto3D: Automatic Generation of the Low-energy 3D Structures with ANI Neural Network Potentials

, Authors: Zhen Liu, Tetiana Zubatiuk, Adrian Roitberg, Olexandr Isayev
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-fw3tg-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

An improved protocol for the selection of structures from molecular dynamics of organic systems in solution: the value of investigating different wavelet families

, Authors: Mateus Gonçalves, Arlan Gonçalves, Tanos Franca, Mozarte Santana, Elaine da Cunha, Teodorico de Ramalho
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-h60w1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chemically Fueled Reinforcement of Polymer Hydrogels

, Authors: Chamoni W. H. Rajawasam, Corvo Tran, Michael Weeks, Kathleen S. McCoy, Robert Ross-Shannon, Obed J. Dodo, Jessica L. Sparks, C. Scott Hartley, Dominik Konkolewicz
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-bkdjs
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Exploring EPR Parameters of 187Re Complexes for Designing new MRI Probes: from the gas phase to solution and a model protein environment

, Authors: Gustavo A. Andolpho, Elaine F. F. da Cunha, Teodorico C. Ramalho
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-kkgk0
 
Category: Energy
,
Working Paper
, Title:

Revealing Solid Electrolyte Interphase Formation Through Interface-Sensitive Operando X-ray Absorption Spectroscopy

, Authors: Jack Swallow, Michael Fraser, Nis-Julian Kneusels, Jodie Charlton, Christopher Sole, Conor Phelan, Erik Bjorklund, Peter Bencok, Carlos Escudero, Virginia Pérez-Dieste, Clare Grey, Rebecca Nicholls, Robert Weatherup
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-q2bzh-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Improved Access to Cyclopropanol via Supply-Centered Synthesis

, Authors: David Snead, Cheng-yi Chen
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-tvx3s
 
Category: Materials Chemistry
,
Working Paper
, Title:

Improving the Colloidal Stability of PEGylated BaTiO3 Nanoparticles with Surfactants

, Authors: Maryam Taheri, Sepideh Maaref, Apostolos Kantzas, Steven Bryant, Simon Trudel
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-g1fb2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Breaking the tert-Butyllithium Contact Ion Pair: A Gateway to Alternate Selectivity in Lithiation Reactions

, Authors: Michael Crockett, Jeanette Piña, Andrew Nguyen, Andy Thomas
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-z6c5h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Explainable Uncertainty Quantifications for Deep Learning-Based Molecular Property Prediction

, Authors: Chu-I Yang, Yi-Pei Li
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-qt49t
 
Category: Nanoscience
,
Working Paper
, Title:

Decoupling the Characteristics of Magnetic Nanoparticles for Ultrahigh Sensitivity

, Authors: Mohammad Suman Chowdhury, Enja Laureen Rösch, Klaas-Julian Janssen, Florian Wolgast, Frank Ludwig, Meinhard Schilling, Thilo Viereck, Aidin Lak
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-m8hsq
 
Category: Energy
,
Working Paper
, Title:

Modifying Ionogel Solid-Electrolytes for Complex Electrochemical Systems

, Authors: David Ashby, Jorge Cardenas, Austin Bhandarkar, Adam Cook, Albert Alec Talin
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-6jzw9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Uncertainty Quantification of Michaelis-Menten Kinetic Rates and Its Application to the Analysis of CRISPR-Based Diagnostics

, Authors: Alexandre S. Avaro, Juan G. Santiago
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-4sg1s
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Quantum Chemical Study on Interstellar Synthesis of Cytosine by the Automated Reaction Path Search

, Authors: YU KOMATSU, Taiki Suzuki
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-z9js8
 
Category: Materials Science
,
Working Paper
, Title:

Machine Learning-Enhanced High-Throughput Fabrication and Optimization of Quasi-2D Ruddlesden-Popper Perovskite Solar Cells

, Authors: Nastaran Meftahi, Maciej Adam Surmiak, Sebastian O. Furer, Kevin James Rietwyk, Jianfeng Lu, Sonia Ruiz Raga, Caria Evans, Monika Michalska, Hao Deng, David P. McMeekin, Tuncay Alan, Dechan Angmo, Doojin Vak, Anthony Chesman, Andrew J. Christofferson, David A. Winkler, Udo Bach, Salvy P. Russo
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-mlmf3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Harnessing Deep Reinforcement Learning to Construct Time-Dependent Optimal Fields for Quantum Control Dynamics

, Authors: Yuanqi Gao, Xian Wang, Nanpeng Yu, Bryan Wong
Version undefined posted 12 September 2022
Posted
Sep 12, 2022
10.26434/chemrxiv-2022-kh0jk
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel bromo, chloro, and fluoro ring-disubstituted tert-butyl phenylcyanoacrylates

, Authors: Huzefa Chaudhary, Paulina Dobryk, Klodiana Duraku, Kylie T. Gaeta, Talia S. Gierut, Nora D. Henley, Erhunmwunsee Igbinovia, Sebastian Krzywinski, Leonie L.N. Mbouguen, Sara M. Schjerven, Nicholas M. Tassone, Gregory B. Kharas
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-qj2fg-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Preliminary crystal structure for tris(triethylmethylmmonium) tetra(µ2-chlorido)pentachloridotricupraate(II)

, Authors: Subhash Akkina, Marcus Bond
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-zw3wk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rationalizing the emergence of viral variants that drive epidemics/pandemics and an in-silico approach to identify possible viral mutations that can drive epidemics/pandemics and offering fresh hope for epidemic or pandemic prevention/preparedness

, Authors: Ben Geoffrey
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-88rxb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Monitoring Evolution of Atoms and Bonds on a Reaction Path by the Reaction Fragility Method

, Authors: Piotr Ordon, Ludwik Komorowski
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-lj2g5
 
Category: Energy
,
Working Paper
, Title:

Room Temperature Pseudo-Solid State Iron Fluoride Conversion Battery with High Ionic Conductivity and Low Interfacial Resistance

, Authors: Aliya Lapp, Laura Merrill, Bryan Wygant, David Ashby, Austin Bhandarkar, Alan Zhang, Elliot Fuller, Katharine Harrison, Timothy Lambert, Albert Alec Talin
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-7mzsj
 
Category: Energy
,
Working Paper
, Title:

Transition metal dissolution mechanisms and impacts on electronic conductivity in composite LiNi0.5Mn1.5O4 cathode films

, Authors: Julia Hestenes, Jerzy Sadowski, Richard May, Lauren Marbella
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-57cht
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biodistribution and racemization of gut-absorbed L/D-alanine in germ-free mice

, Authors: Tian A. Qiu, Cindy J. Lee, Chen Huang, Dongkyu Lee, Stanislav S. Rubakhin, Jonathan V. Sweedler
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-tdrcm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Reconciling Imbalanced Transition State Effects with Nonadiabatic CPET Reactions

, Authors: Joseph Schneider, McKenna Goetz, John Anderson
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2021-xp9mj-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Stable bulk nanobubbles can be regarded as gaseous analogues of microemulsions

, Authors: Changsheng Chen, Hongguang Zhang, Xianren Zhang
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-hq85x
 
Category: Catalysis
,
Working Paper
, Title:

Bridging the Catalyst Reactivity Gap Between Au and Cu for the Reverse Water Gas Shift Reaction

, Authors: Dengxin Yan, Henrik H. Kristoffersen, Ivano E. Castelli, Jan Rossmeisl
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-9scm5-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Coupling the Batch Adsorption Enrichment using Ternary LDHs with Struvite Crystallization in a Fluidized Bed Reactor for High-efficiency Phosphorus Recovery from Wastewater

, Authors: Amadu Bah, Ziyi Shen, Junna Yan, Feihu Li
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-wwb35
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Mechanism of calcium permeation in a glutamate receptor ion channel

, Authors: Florian Karl Schackert, Johann Biedermann, Saeid Abdolvand, Sonja Minniberger, Chen Song, Andrew J. R. Plested, Paolo Carloni, Han Sun
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-x73hl-v2
 
Category: Materials Science
,
Working Paper
, Title:

Correlating topography and viscoelastic properties of Elastin-Like Polypeptide scaffolds probed at the nanoscale: Intermodulation Atomic Force Microscopy

, Authors: Sebastiano Trusso, Samantha Firman, Janani Balasubramanian, Mohammad Hassan Khatami, Hendrick deHaan, Nisha Rani Agarwal
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2021-9z37h-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The molecular origin of the OCP-dependent non-photochemical quenching mechanism in cyanobacteria

, Authors: Nicoletta Liguori, Ivo van Stokkum, Fernando Muzzopappa, John Kennis, Diana Kirilovsky, Roberta Croce
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-nkdw6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Amination of Nitro-Substituted Heteroarenes by Nucleophilic Substitution of Hydrogen

, Authors: Michael D. Mandler, Nina Suss, Antonio Ramirez, Christopher A. Farley, Darpandeep Aulakh, Yeheng Zhu, Sarah C. Traeger, Amy Sarjeant, Merrill L. Davies, Bruce A. Ellsworth, Alicia Regueiro-Ren
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-27jmk
 
Category: Materials Chemistry
,
Working Paper
, Title:

Data-Driven Design of Protein-Like Single-Chain Polymer Nanoparticles

, Authors: Rahul Upadhya, Matthew Tamasi, Elena Di Mare, Sanjeeva Murthy, Adam Gormley
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-sl8d0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

First trans-eunicellane terpene synthase in bacteria

, Authors: Zining Li, Baofu Xu, Volga Kojasoy, Teresa Ortega, Donovon Adpressa, Wenbo Ning, Xiuting Wei, Jamin Liu, Dean Tantillo, Sandra Loesgen, Jeffrey Rudolf
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-63547
 
Category: Polymer Science
,
Working Paper
, Title:

Modifying Poly(caprolactone) Degradation through C–H Functionalization

, Authors: Victoria Barber, Meredith Borden, Jill Alty, Ly Tran, Hilmar Koerner, Luke Baldwin, Erik Alexanian, Frank Leibfarth
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-z7qlt
 
Category: Catalysis
,
Working Paper
, Title:

Role and Dynamics of Transition Metal Carbides in Methane Coupling

, Authors: Seraphine B.X.Y. Zhang, Quentin Pessemesse, Lukas Lätsch, Konstantin M. Engel, Wendelin J. Stark, Alexander P. van Bavel, Andrew D. Horton, Pierre-Adrien Payard, Christophe Copéret
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-0q8rj
 
Category: Materials Chemistry
,
Working Paper
, Title:

Shining a Light on Photoresponsive Type III Porous Liquids

, Authors: Michael Brand, Nicola Rankin, Andrew Cooper, Rebecca Greenaway
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-mgwnm-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Organoruthenium Complexes Containing Hemilabile Phosphinodicarboxamide Ligands

, Authors: Roberto Nolla-Saltiel, Ana M. Geer, Helen R. Sharpe, Cameron D. Huke, Laurence J. Taylor, Thomas G. Linford-Wood, Ashleigh James, Jamie Allen, William Lewis, Alexander J. Blake, Jonathan McMaster, Deborah L. Kays
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-37ncj
 
Category: Catalysis
,
Working Paper
, Title:

A synergistic Pt-Ru-nitrogen-doped-carbon hydrogen oxidation catalyst

, Authors: Weiyan Ni, Hassan Noor Ul, Josephine Meibom, You-Chiuan Chu, Miyeon Chang, Anna Krammer, Songlan Sun, Lichen Bai, Wenchao Ma, Seunghwa Lee, Seongmin Jin, Jeremy Luterbatcher, Andreas Schueler, Hao Ming Chen, William Mustain, Xile Hu
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-htz7b-v2
 
Category: Polymer Science
,
Review
, Title:

In Situ Encapsulation of Biologically Active Ingredients into Polymer Particles by Polymerization in Dispersed Media

, Authors: Maëlle Lages, Julien Nicolas
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-bw3pl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Enzymatic Nitrogen Insertion into Unactivated C–H Bonds

, Authors: Soumitra Athavale, Shilong Gao, Anuvab Das, Sharath Chandra Mallojjala, Edwin Alfonzo, Yueming Long, Jennifer Hirschi, Frances Arnold
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-w8sg3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Norm-Conserving 4f-in-core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides

, Authors: Jun-Bo Lu, Xue-Lian Jiang, Han-Shi Hu, Jun Li
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-zv7cx
 
Category: Energy
,
Working Paper
, Title:

X-ray Absorption Spectroscopy Illustrates the Participation of Oxygen in the Electrochemical Cycling of Li4Mn2O5

, Authors: Haifeng Li, Indrani Roy, Mateusz Starczewski, John Freeland, Jordi Cabana
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-bpjbg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A comparative study of different machine learning methods for dissipative quantum dynamics

, Authors: Luis E. Herrera Rodr ́ıguez, Arif Ullah, Kennet J. Rueda Espinosa, Pavlo O. Dral, Alexei A. Kananenka
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-b92fq-v2
 
Category: Catalysis
,
Working Paper
, Title:

Enhanced metal exsolution at the non-polar (001) surfaces of multi-faceted epitaxial thin films

, Authors: Moritz Weber, Moritz Kindelmann, Egbert Wessel, Alexandros Sarantopoulos, Norbert H. Menzler, Regina Dittmann, Rainer Waser, Olivier Guillon, Christian Lenser, Felix Gunkel
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-44sjw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active Learning Assisted MCCI to Target Spin States

, Authors: Koushik Seth, Debashree Ghosh
Version undefined posted 13 September 2022
Posted
Sep 13, 2022
10.26434/chemrxiv-2022-8ldw9-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Predicting mechanochemical reactivity with the method of Constrained Geometries Simulate External Force

, Authors: Christian R. Wick, Ece Topraksal, David M. Smith, Ana-Sunčana Smith
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-wt3fb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Block chemistry for accurate modeling of epoxy resins

, Authors: Mattia Livraghi, Sampanna Pahi, Piotr Nowakowski, David M. Smith, Christian R. Wick, Ana-Sunčana Smith
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-d5cwr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective Recognition and Sensing of Biologically Important Phosphates Using Triptycene-Based Anion Receptors

, Authors: Ahmad F. Kassir, Daniel Lupp, Jakub Grabowski, Jaroslaw M. Granda, Janusz Jurczak
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-lb9cf
 
Category: Catalysis
,
Working Paper
, Title:

A unified approach to the synthesis of amines through a highly selective and broadly applicable imine reduction using modified Pd-nanoparticles

, Authors: Gerard McGlacken, David Jones, Justin Holmes, Gillian Collins, Eadaoin Casey, Roberta Kehoe, Andreas Larsson, Mikael Rasander, Scott May, Alison Campbell, Humphrey Moynihan
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-q72lk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

New insight to the catechol photochemistry: The role of different monomer and dimer configurations in radiationless decay of S1 electronic excited state

, Authors: Attila Bende, Alex-Adrian Farcas, Alexandra Falamas, Anca Petran
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-m1wp6
 
Category: Nanoscience
,
Working Paper
, Title:

Synthesis and characterization of colloidal quantum dot superparticles - plasmonic gold nanoshell hybrid nanostructures

, Authors: Alexandra Bogicevic, Xiangzhen Xu, Stéphanie Buil, Christophe Arnold, Jean-Pierre Hermier, Thomas Pons, Nicolas Lequeux
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-1m9q5
 
Category: Catalysis
,
Working Paper
, Title:

Ambient Pressure Oxidation-Reduction Dynamics of Cu/ZnO Model Catalysts for Methanol Synthesis

, Authors: Robert Gleißner, Simon Chung, Guilherme D. L. Semione, Leon Jacobse, Michael Wagstaffe, Steffen Tober, A. Joanne Neumann, Gökhan Gizer, Christopher M. Goodwin, Markus Soldemo, Mikhail Shipilin, Patrick Lömker, Christoph Schlueter, Olof Gutowski, Matthias Muntwiler, Peter Amann, Heshmat Noei, Vedran Vonk, Andreas Stierle
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-cs4k0
 
Category: Catalysis
,
Working Paper
, Title:

Solvated Electrons! The Missing Link in Highly Reducing Photocatalysis

, Authors: Aslam C. Shaikh, Md Mubarak Hossain, Jules Moutet, Anshu Kumar, Benjamin Thompson, Vanessa M. Huxter, Thomas L. Gianetti
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-6qpb8-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regioselective, efficient and scalable syntheses of 1,2-thiaselenanes

, Authors: Lukas Zeisel, Martin S. Maier, Oliver Thorn-Seshold
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-99slz
 
Category: Organic Chemistry
,
Working Paper
, Title:

A 1-pot synthesis of the SARS-CoV-2 Mpro Inhibitor Nirmatrelvir, the key ingredient in Paxlovid

, Authors: Juan Caravez, Karthik Iyer, Rahul Kavthe, Joseph Kincaid, Bruce Lipshutz
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-xz3tv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-based discovery of multitarget directed anti-inflammatory p-nitrophenyl hydrazones; molecular docking, drug-likeness, in-silico pharmacokinetics, and toxicity studies.

, Authors: Sodeeq Babalola, Nosakhare Igie, Isaiah Odeyemi
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-mrptw-v2
 
Category: Energy
,
Working Paper
, Title:

An Omics Approach to Mixed-Anion Electrolyte Discovery for Lithium Metal Batteries for Electric Aircraft

, Authors: Youngmin Ko, Michael Baird, Xinxing Peng, Tofunmi Ogunfunmi, Young-Woon Byeon, Liana Klivansky, Haegyeom Kim, Mary Scott, Brett Helms
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-bshhq
 
Category: Catalysis
,
Review
, Title:

Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions

, Authors: Rachita Rana, FERNANDO D. VILA, Ambarish Kulkarni, Simon R. Bare
Version undefined posted 14 September 2022
Posted
Sep 14, 2022
10.26434/chemrxiv-2022-k7gdl
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

ANTIMICROBIAL ACTIVITY: DIFFERENT MECHANISTIC ELUCIDATION OF ANTIBACTERIAL, ANTIVIRAL, ANTIFUNGAL & ANTIALGAE AGENTS

, Authors: Ishita Mukherjee
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-9k1lb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mitigating the non-specific rolling circle amplification: a comprehensive assessment of the role of ligation and digestion methods

, Authors: Vandana Kuttappan Nair, Chandrika Sharma, Souradyuti Ghosh
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-mxtb3-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding Electron Transfer Reactions using Constrained Density Functional Theory: Complications due to Surface Interactions

, Authors: Arsalan Hashemi, Pekka Peljo, Kari Laasonen
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-4zf7f-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Development of a Mg/O ReaxFF Potential to describe the Passivation Processes in Magnesium-Ion Batteries

, Authors: Florian Fiesinger, Daniel Gaissmaier, Matthias van den Borg, Julian Bessner, Adri C. T. van Duin, Timo Jacob
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-3chph
 
Category: Physical Chemistry
,
Working Paper
, Title:

Foam aging under free drainage analysed using associated operando techniques

, Authors: Julien Lamolinairie, Benjamin Dollet, Jean-Luc Bridot, Pierre Bauduin, Olivier Diat, Leonardo Chiappisi
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-v9czt
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tuneable Phosphaamidinate Ligands: Alkyl-Magnesium Complexes Responsive to Increased Ligand Bulk

, Authors: Stephanie Urwin, Martin Stanford, Gary Nichol, Michael Cowley
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-dpt9j
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nanoimpedimetry with plasmonic nanoparticles

, Authors: Rafael Fuentes-Dominguez, Mike Somekh, Matt Clark, Sidahmed Abayzeed
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-8z5jj-v2
 
Category: Catalysis
,
Working Paper
, Title:

NMR Signatures and Electronic Structures of Ti-sites in Titanosilicalite-1 from solid-state 47/49Ti NMR Spectroscopy

, Authors: Lukas Lätsch, Imke B. Müller, Alia Hassan, Barbara Perrone, Sadig Aghazada, Zachariah J. Berkson, Alexander V. Yakimov, Trees De Baerdemaeker, Andrei-Nicolae Parvulescu, Karsten Seidel, J. Henrique Teles, Christophe Copéret
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-f71c2
 
Category: Polymer Science
,
Working Paper
, Title:

Enhancing the matrix-fiber interface with a surfactant leads to improved performance properties of 3D printed composite materials containing cellulose nanofibrils

, Authors: Evan Battisto, Shea Sarsfield, Saurabh Lele, Teague Williams, Jeffrey Catchmark, Stephen Chmely
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-z4k68-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

F-tag induced acyl shift in the photochemical cyclization of o-alkynylated N-alkyl-N-acylamides to indoles

, Authors: Nicole Jung, Stefan Bräse, Helena Simek Tosino, Andre Jung, Olaf Fuhr, Claudia Muhle-Goll
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-9shrz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Cavity-Enabled Enhancement of Ultrafast Intramolecular Vibrational Redistribution over Pseudorotation

, Authors: Tengteng Chen, Matthew Du, Zimo Yang, Joel Yuen-Zhou, Wei Xiong
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-w0lw9
 
Category: Materials Science
,
Working Paper
, Title:

Machine learning guided optimal composition selection of niobium alloys for high temperature applications

, Authors: Trupti Mohanty, K.S. Ravi Chandran, Taylor D. Sparks
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-1d9k0
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Self-Assembly of Proteolysis Targeting Chimeras Via Reversible Bioorthogonal Reactions

, Authors: Weijun Gui, Sarah Giardina, Madeline Balzarini, Francis Barany, Thomas Kodadek
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-1g1p4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cis-selective double spirocyclization via dearomatization and isomerization under thermodynamic control

, Authors: Hiromasa Yokoe, Akiko Kiriyama, Miho Shimoda, Satoru Nakajima, Yuna Hashizume, Yuto Endo, Ryoko Iwamoto, Masayoshi Tsubuki, Naoki Kanoh
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-h15hv-v3
 
Category: Polymer Science
,
Working Paper
, Title:

CRIPT: A Scalable Polymer Material Data Structure

, Authors: Dylan Walsh, Weizhong Zou, Ludwig Schneider, Reid Mello, Michael Deagen, Joshua Mysona, Tzyy-Shyang Lin, Juan de Pablo, Klavs Jensen, Debra Audus, Bradley Olsen
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-xpz37
 
Category: Materials Science
,
Working Paper
, Title:

Noise Reduction of Low Count STEM-EDX Data by Low-rank Regularized Spectral Smoothing

, Authors: Keisuke Ozawa
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-jwf5x-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Magneto-Hydrodynamic Mixing: a New Technique for Preparing Carbomer Hydrogels

, Authors: Maarten Houlleberghs, Loes Verheyden, Filip Voorspoels, C. Vinod Chandran, Karel Duerinckx, Sambhu Radhakrishnan, Johan A. Martens, Eric Breynaert
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-4b2kx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tryptophan association in water driven by charge-transfer interactions with electron-deficient aromatic haptens

, Authors: Estela Sánchez-Santos, José J. Garrido-González, Ligzajaya F. Rodríguez-Sahagún, Asmaa Habib, Ángel L. Fuentes de Arriba, Francisca Sanz, Eva M. Martín del Valle, Joaquín R. Morán, Victoria Alcázar
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-x11g9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Influence of transition metal ions on the oxidation of L-proline amino acid initiated by HO● radical in the aqueous phase

, Authors: DUY QUANG DAO, Dinh Hieu Truong, Thi Huong Lan Nguyen
Version undefined posted 15 September 2022
Posted
Sep 15, 2022
10.26434/chemrxiv-2022-p2m43
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Solid-state NMR spectra of protons and quadrupolar nuclei at 28.2 T: resolving signatures of surface sites with fast magic angle spinning

, Authors: Zachariah Berkson, Snædís Björgvinsdóttir, Alexander Yakimov, Domenico Gioffrè, Maciej Korzyński, Alexander Barnes, Christophe Copéret
Version undefined posted 16 September 2022
Posted
Sep 16, 2022
10.26434/chemrxiv-2022-qh9rq-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Using metal-organic frameworks to confine liquid samples for nanoscale NV-NMR

, Authors: Kristina Liu, Xiaoxin Ma, Roberto Rizzato, Anna-Lisa Semrau, Alex Henning, Ian Sharp, Roland Fischer, Dominik Bucher
Version undefined posted 16 September 2022
Posted
Sep 16, 2022
10.26434/chemrxiv-2022-4r7vm-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Single-molecule Magnetoluminescence from a Spatially Confined Persistent Diradical Emitter

, Authors: Ryota Matsuoka, Shojiro Kimura, Tomoaki Miura, Tadaaki Ikoma, Tetsuro Kusamoto
Version undefined posted 16 September 2022
Posted
Sep 16, 2022
10.26434/chemrxiv-2022-1wscq-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

, Authors: Max Pinheiro Jr, Shuang Zhang, Pavlo O. Dral, Mario Barbatti
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-zmg55
 
Category: Catalysis
,
Working Paper
, Title:

Heterogenized Molecular Rhodium Phosphine Catalyst within Metal-Organic Framework for Ethylene Hydroformylation

, Authors: Partha Samanta, Albert Solé-Daura, Remy Rajapaksha, Florian M. Wisser, Frederic Meunier, Yves Schuurman, Capucine Sassoye, Caroline Mellot-Draznieks, Jerome Canivet
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-jcdpn
 
Category: Catalysis
,
Working Paper
, Title:

Gold(I)-Catalyzed Benzylic C(sp3)-H Functionalizations: Product Bifurcation towards Indole[a]- and [b]-Fused Polycycles

, Authors: Luca Greiner, Norihito Arichi, Shinsuke Inuki, Hiroaki Ohno
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-tqg48-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

BODIPY-labelled estrogens for fluorescence analysis of environmental microbial degradation

, Authors: Celeste Felion, Ricardo Lopez-Gonzalez, Alan L. Sewell, Rodolfo Marquez, Caroline Gauchotte-Lindsay
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-jfwjs-v3
 
Category: Catalysis
,
Working Paper
, Title:

Deoxygenative Suzuki-Miyaura Arylation of Tertiary Alcohols

, Authors: Adam Cook, Piers St. Onge, Stephen Newman
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-f6jvp
 
Category: Materials Science
,
Working Paper
, Title:

Electrochemical control of the morphology and functional properties of hierarchically structured, dendritic Cu surfaces

, Authors: Hamed Mehrabi, Samuel Conlin, Thomas Hollis, Brayley Gattis, Johanna Nelson Weker, Robert Coridan
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-l1vrw
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Comparing corrosion control treatments for drinking water using a robust Bayesian generalized additive model

, Authors: Benjamin F Trueman, Wendell James, Trevor Shu, Evelyne Doré, Graham A Gagnon
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-b3f72-v5
 
Category: Polymer Science
,
Working Paper
, Title:

Degradable Polyisoprene by Radical Ring-Opening Polymerization and Application to Polymer Prodrug Nanoparticles

, Authors: Maëlle Lages, Théo Pesenti, Chen Zhu, Julie Mougin, Yohann Guillaneuf, Julien Nicolas
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-p738x
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Spatially Offset Raman Spectroscopy (SORS) as analytical tool for the sustainable analysis of packed meat

, Authors: Lyn Christiansen, Nele Paasch, Markus Weidner, Lara Cordsen, René Bachmann
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-bv6cs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of a series of quinazoline-2,5-diamine derivatives as potent hematopoietic progenitor kinase 1 (HPK1) inhibitors

, Authors: Huanyu Shi, Haotian Tang, Yan Li, Danqi Chen, Tongchao Liu, Yuting Chen, Xin Wang, Lin Chen, Ying Wang, Hua Xie, Bing Xiong
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-g504j
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Bioconjugation of Electron-Probe Au25 Nanocluster to Monoclonal Antibody

, Authors: Katarzyna Joanna Malawska, Shinjiro Takano, Kounosuke Oisaki, Haruaki Yanagisawa, Masahide Kikkawa, Tatsuya Tsukuda, Motomu Kanai
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-993zl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

In silico design of dihydroazulene/vinylheptafulvene photoswitches for solar-energy storage guided by an all-around performance descriptor

, Authors: Enrique M. Arpa, Bo Durbeej
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-zjsrb
 
Category: Catalysis
,
Working Paper
, Title:

Roadmap to Pharmaceutically Relevant Reactivity Models Leveraging High-Throughput Experimentation

, Authors: Jessica Xu, Dipannita Kalyani, Thomas Struble, Spencer Dreher, Shane Krska, Stephen L. Buchwald, Klavs F. Jensen
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-x694w
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ritonavir Form III: An unexpected discovery while searching for the late-appearing polymorph II from melts

, Authors: Shuting Li, Binbin Liu, Xiao Ou, Haowei Rong, Ming Lu
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-nn6k2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Order Versus Disorder in 1,2,3- and 1,2,6- Trimethylpyridinium Chlorocuprate(II) Salts

, Authors: Habeeb Al-Mashala, Brendan MacAinsh, Marcus Bond
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-0sqnf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Chlorination of Hydrogenated Silicon Nanosheets Revealed by 1H{35Cl} and 29Si{35Cl} Solid-State NMR Spectroscopy

, Authors: Rick Dorn, Bradley Ryan, Sujeewa Lamahewage, Mark Dodson, Rana Biswas, Mathew Panthani, Aaron Rossini
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-5zgfd
 
Category: Organic Chemistry
,
Working Paper
, Title:

General Synthetic Entry to Dihydrooxepine-spiroisoxazoline Natural Products: Total Synthesis of Psammaplysin A

, Authors: Thomas Magauer, Jan Paciorek, Kevin Sokol, Denis Hoefler, Klaus Wurst
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-px26h-v2
 
Category: Energy
,
Working Paper
, Title:

Techno-economic feasibility of a sunflower husk fast pyrolysis value chain for the production of advanced biofuels

, Authors: Mieke Nieder-Heitmann, Sadaf S. Savadkouhi, Robbie Venderbosch, Evert Leijenhorst, Evert van der Pol, Hank Vleeming
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-24mtj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data

, Authors: Jim Boelrijk, Denice van Herwerden, Saer Samanipour, Bernd Ensing, Patrick Forré
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-85wcl-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

SIRT2i_Predictor: A machine learning-based tool to facilitate the discovery of novel SIRT2 inhibitors

, Authors: Nemanja Djokovic, Minna Rahnasto-Rilla, Nikolaos Lougiakis, Maija Lahtela-Kakkonen, Katarina Nikolic
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-8q749
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

PRODUCTION AND CHARACTERIZATION OF BIODIESEL FROM CASTOR SEED OIL USING COCOA POD ASH AS A CATALYST

, Authors: Olahanmi Olatayo, Sunday Ogunniyi, Oladimeji Olaluwoye
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-cf28j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine learning the Hohenberg-Kohn map to molecular excited states

, Authors: Yuanming Bai, Leslie Vogt-Maranto, Mark Tuckerman, William Glover
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-fkcqg
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Sulfoxide Reagent for One-Pot, Three-Component Syntheses of Sulfoxides and Sulfinamides

, Authors: Fumito Saito
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-ql75g
 
Category: Materials Chemistry
,
Working Paper
, Title:

Superconductivity in bismuth pyrochlore lattice compounds RbBi2 and CsBi2: the role of relativistic effects

, Authors: Sylwia Gutowska, Bartłomiej Wiendlocha, Tomasz Klimczuk, Michał Winiarski
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-7x625
 
Category: Materials Science
,
Working Paper
, Title:

Water Additives Improve the Efficiency of Violet Perovskite Light-Emitting Diodes

, Authors: Manchen Hu, Sebastian Fernandez, Qi Zhou, Pournima Narayanan, Tracy Schloemer, Junrui Lyu, Arynn Gallegos, Ghada Ahmed, Daniel Congreve
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-n2d7n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis of silicon-substituted hemicyanines for multimodal SWIR imaging

, Authors: Amanda East, Michael Lee, Lukas Smaga, Chang Jiang, Jefferson Chan
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-9gbvx
 
Category: Materials Chemistry
,
Working Paper
, Title:

Host polarity invariant TADF rISC mediated through vibronic coupling of two CT triplet states in Novel Hybrid Sulfone-Triarylboron Acceptor donor TADF molecules with ultra-long fluorescent lifetimes

, Authors: Mateusz Urban, Paulina Marek-Urban, Krzysztof Durka, Sergiusz Lulinski, Piotr Pander, Andrew Monkman
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-hrc86
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Thiamine Analogues as Tools to Study Pyruvate Dehydrogenase in Cancer: Biochemical, Computational and Cellular Analyses

, Authors: Finian James Leeper, Alex Chan, Terence Ho, Daniel Parle
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-scv2t
 
Category: Catalysis
,
Working Paper
, Title:

In Tandem Enantioselective Intramolecular Heck-Matsuda Reactions directly from anilines

, Authors: Carlos Roque Duarte Correia, Tomaz Chorro, Edson Leonardo Scarpa de Souza, Otto Koster, Ellen Polo, Vitor Hugo da Silva, João Marcos Batista Junior
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-whlz5
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

Postmortem skeletal muscle metabolism of farm animals approached with metabolomics

, Authors: Susumu Muroya
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-pdmdr
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Vending Machine for Drug-like Molecules – Automated Synthesis of Virtual Screening Hits

, Authors: Angus E. MacMillan, Wilson W. X. Wu, Paula L. Nichols, Benedikt M. Wanner, Jeffrey Bode
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-htpw2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Recyclable and Convenient-to-Handle Pt/Ethylene Glycol Catalytic System – an Approach to Sustainable Hydrosilylation

, Authors: Irina Goncharova, Irina Beletskaya, Ashot Arzumanyan
Version undefined posted 19 September 2022
Posted
Sep 19, 2022
10.26434/chemrxiv-2022-7f475
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials

, Authors: Alessandro Caruso, Xuanyu Zhu, John L. Fulton, Francesco Paesani
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-p39gk-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Volumetric analysis of unmodified and modified amino acids and its application to the detection of post-translational modifications (PTMs) with a nanopore

, Authors: G Sampath
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-vlmsr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A modular click ligand-directed approach to label endogenous aminergic GPCRs in live cells

, Authors: Xavier Gómez-Santacana, Marin Boutonnet, Carles Martínez-Juvés, Juan Lorenzo Catena, Enora Moutin, Thomas Roux, Eric Trinquet, Laurent Lamarque, Julie Perroy, Laurent Prézeau, Jurriaan M. Zwier, Jean-Philippe Pin, Amadeu Llebaria
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-mqqtz-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Determination of Bioactive Compounds Suppressing SARS-CoV-2 in Wastewater Using High Pressure Liquid Chromatography - Tandem Mass Spectrometry

, Authors: Mohamed Bayati, Chenhui Li, Shu-Yu Hsu, Elizabeth Rogers, Ryan Vinhal, Hsin-Yeh Hsieh, Lindsi Wilfing, Jeff Wenzel, Chris G. Wieberg, Marc C. Johnson, Chung-Ho Lin
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-9r564
 
Category: Energy
,
Working Paper
, Title:

Towards a mechanically-rechargeable solid fuel flow battery based on earth-abundant materials

, Authors: Alexis M. Fenton, Jr., Yasser Ashraf Gandomi, Christopher T. Mallia, Bertrand J. Neyhouse, M. Aba Kpeglo, William E. Exson, Charles Tai-Chieh Wan, Fikile R. Brushett
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-mgp5n-v4
 
Category: Materials Science
,
Working Paper
, Title:

Double Paddle-Wheel Enhanced Sodium Ion Conduction in an Antiperovskite Solid Electrolyte

, Authors: Ping-Chun Tsai, Sunil Mair, Jeffrey Smith, David Halat, Po-Hsiu Chien, Kwangnam Kim, Duhan Zhang, Yiliang Li, Liang Yin, Jue Liu, Saul Lapidus, Jeffrey Reimer, Nitash Balsara, Donald Siegel, Yet-Ming Chiang
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-l5hp1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unlocking record capacity and rate capability of HxCrS2 by proton-exchange pretreatment

, Authors: Joseph Stiles, Anna Soltys, Xiaoyu Song, Saul Lapidus, Craig Arnold, Leslie Schoop
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-9vlcf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Engineering a Conformationally Switchable Artificial Metalloprotein

, Authors: Saman Fatima, David G. Boggs, Peter J. Thompson, Noor Ali, Megan C. Thielges, Jennifer Bridwell-Rabb, Lisa Olshansky
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-9qhw3
 
Category: Catalysis
,
Working Paper
, Title:

Understanding your support system: the design of a stable MOF/polyazoamine support for biomass conversion

, Authors: Vikram V. Karve, Nadezhda A. Nekrasova, Mehrdad Asgari, Olga Trukhina, Ilia Kochetygov, Hassan Abedini, Shuliang Yang, Eugeny V. Alexandrov, Jeremy Luterbacher, Wendy L. Queen
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-ht6kf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unbiasing Retrosynthesis Language Models with Disconnection Prompts

, Authors: Amol Thakkar, Alain Vaucher, Andrea Byekwaso, Philippe Schwaller, Alessandra Toniato, Teodoro Laino
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-gx9gb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accessing diverse azole carboxylic acid building blocks via mild C-H carboxylation: Parallel, one-pot amide couplings and ML-guided substrate scope design

, Authors: Stephanie Felten, Cyndi Q. He, Mark Weisel, Michael Shevlin, Marion H. Emmert
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-x1vmm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

On the Instability of Iodides of Heavy Main Group Atoms in their Higher Oxidation State

, Authors: Priyakumari Chakkingal Parambil, Sathya S R R Perumal
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-t04v9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Lewis Acidity Trend of Boron Trihalides: If Not π Back-Bonding, What Else?

, Authors: Ashith Thayyil, Priyakumari Chakkingal Parambil
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-tls8v
 
Category: Nanoscience
,
Working Paper
, Title:

Electrochemical fabrication of nanostructured Ni with single diamond morphology

, Authors: Nassar ABDELRAHIM, Adam Squires, Joanne Elliott
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-lfkl3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Encapsulating Metal Nanoparticles into a Layered Zeolite Precursor with Surface Silanol Nests Enhances Sintering Resistance

, Authors: Ang Li, Yuyan Zhang, Christopher Heard, Kinga Gołabek, Xiaohui Ju, Jiří Čejka, Michal Mazur
Version undefined posted 20 September 2022
Posted
Sep 20, 2022
10.26434/chemrxiv-2022-j57mb
 
Category: Materials Chemistry
,
Working Paper
, Title:

Water as a modifier in a hybrid coordination network glass

, Authors: Søren Strandskov Sørensen, Xiangting Ren, Tao Du, Ayoub Traverson, Shibo Xi, Lars R. Jensen, Mathieu Bauchy, Satoshi Horike, John Wang, Morten M. Smedskjaer
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-m08x7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Gas-particle flow of pneumatic conveying in vertical pipes simulated using four-way coupled second-order moment method

, Authors: Dan Sun
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-z1xzk
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

IZCp and PZCp: Redox Non-innocent Cyclopentadienyl Lig-ands as Electron Reservoirs for Sandwich Complexes

, Authors: Hyeonjeong Choi, Seung Hyuk Yoo, Hayoung Song, Eunsung Lee
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-xvm2l
 
Category: Nanoscience
,
Working Paper
, Title:

Rational design of a self-assembling high performance organic nanofluorophore for intraoperative NIR-II image-guided tumor resection of oral cancer

, Authors: Xianwei Sun, Praveen Chintakunta, Andrew Badachhape, Rohan Bhavane, David Yang, Zbigniew Starosolski, Huan-Jui Lee, Ketan Ghaghada, Peter Vekilov, Ananth Annapragada, Eric Tanifum
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-1gqnf-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Sodium silicate and hexametaphosphate promote the release of (oxyhydr)oxide nanoparticles from corroding iron

, Authors: Benjamin F Trueman, Javier M Locsin, Evelyne Doré, Kalli Hood, Graham A Gagnon
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-rtzqm-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Room for Improvement in the Initial Martini 3 Parameterization of Peptide Interactions

, Authors: J. Karl Spinti, Fernando Neiva Nunes, Manuel Nuno Melo
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-wgz1j
 
Category: Catalysis
,
Working Paper
, Title:

Molecular Z-Scheme for Solar Fuel Production via Dual Photocatalytic Cycles

, Authors: Pooja J. Ayare, Noelle Watson, Maizie R. Helton, Matthew J. Warner, Tristan Dilbeck, Kenneth Hanson, Aaron K. Vannucci
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2021-m8q49-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Reliable and Accurate Prediction of Single Residue pKa Values Through Free Energy Perturbation Calculations

, Authors: Dilek Coskun, Wei Chen, Anthony Clark, Chao Lu, Edward Harder, Lingle Wang, Richard Friesner, Edward Miller
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-1lq2j
 
Category: Catalysis
,
Review
, Title:

Metal-Catalyzed Hydrophosphination

, Authors: Bryan Novas, Rory Waterman
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-1thn2-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Molecular Nanocomposites with Lanthanide- and Counter-Cation-Mediated Interfacial Electron Transfer between Phthalocyanine and Polyoxovanadate

, Authors: Irina Werner, Jan Griebel, Albert Masip-Sánchez, Xavier López, Karol Załęski, Piotr Kozłowski, Axel Kahnt, Martin Börner, Ziyan Warneke, Jonas Warneke, Kirill Monakhov
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-nrb3h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Why PEDOT:PSS Should Not Be Used for Raman Sensing of Redox States (and How It Could Be)

, Authors: Ivano Alessandri, Fabrizio Torricelli, Beatrice Cerea, Michele Speziani, Paolo Romele, Irene Vassalini
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-cktrh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthetic applications of photochemical decarbonylation of oxetanone and azetidinone

, Authors: Manvendra Singh, Pawan Dhote, Zarko Boskovic
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-06c0l
 
Category: Energy
,
Working Paper
, Title:

Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework

, Authors: Romit Chakraborty, Kurtis M. Carsch, David E. Jaramillo, Yuto Yabuuchi, Hiroyasu Furukawa, Jeffrey R. Long, Martin Head-Gordon
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-1q37t
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Overcoming the Entropy Penalty of Direct Air Capture for Efficient Gigatonne Removal of Carbon Dioxide

, Authors: Jimmy Soeherman, Andrew Jones, Paul Dauenhauer
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-ks4wp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient multi-configurational quantum chemistry approach to single-ion magnets based on density matrix embedding theory

, Authors: Yuhang Ai, Qiming Sun, Hong Jiang
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-s2jz1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Unravelling interactions between active site residues and DMAP in the initial steps of prenylated flavin mononucleotide biosynthesis catalyzed by PaUbiX

, Authors: Szymon Zaczek, Agnieszka Dybala-Defratyka
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2021-vtsv9-v4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fate and Reactivity of Peroxides formed over BiVO4 Anodes in Bicarbonate Electrolytes

, Authors: Tobias Schanz, Bastien O. Burek, Jonathan Z. Bloh
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-l8rf6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fourfold Double-Bond Substituted Hemiindigo: Highly Functionalized Red-Light Responsive Photoswitches

, Authors: Maximilian Sacherer, Frank Hampel, Henry Dube
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-xbfbc
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fast and cost-efficient approaches for 17O-isotopic labeling of carboxylic groups in biomolecules: from free amino acids to peptide chains

, Authors: Jessica Špačková, Ieva Goldberga, Rishit Yadav, Guillaume Cazals, Aurélien Lebrun, Pascal Verdié, Thomas-Xavier Métro, Danielle Laurencin
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-s6fxg-v2
 
Category: Catalysis
,
Working Paper
, Title:

Reversible transition of an amorphous Cu-Al oxyfluoride into a highly active electrocatalyst for nitrate reduction to ammonia

, Authors: Amandine Guiet, Alexandre Simonin, Hossein Bemana, Junnan Li, Kiran Kuruvinashetti, Romain Moury, Annie Hémon-Ribaud, Daniel Chartrand, Vincent Maisonneuve, Jérôme Lhoste, Dominic Rochefort, Nikolay Kornienko
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-wb15p
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

, Authors: Marcos Mandado, Juan J. Nogueira, Gustavo Cardenas, Álvaro Pérez-Barcia
Version undefined posted 21 September 2022
Posted
Sep 21, 2022
10.26434/chemrxiv-2022-8686w
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A peripherally located air recirculation device containing an activated carbon filter reduces VOC levels in a simulated operating room

, Authors: Gregory Carroll, David Kirschman
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-57bg8-v2
 
Category: Catalysis
,
Working Paper
, Title:

Gold-Catalyzed Heck Reaction

, Authors: Vivek W. Bhoyare, Chetan C. Chintawar, Nitin T. Patil
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-k82h3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A dual-metal catalyzed sequential cascade reaction in an engineered protein cage

, Authors: Paul Ebensperger, Mariia Zmyslia, Philipp Lohner, Judith Braunreuther, Benedikt Deuringer, Anita Becherer, Regine Suess, Anna Fischer, Claudia Jessen-Trefzer
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-1xxjh-v2
 
Category: Catalysis
,
Working Paper
, Title:

Discovery of a Simple Iron Catalyst Reveals the Intimate Steps of C–H Amination to Form C–N Bonds

, Authors: Wowa Stroek, martin albrecht
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-9pl01
 
Category: Materials Science
,
Working Paper
, Title:

DNA crosslinked alginate hydrogels: Characterization, microparticle development and applications in forensic science

, Authors: Amanda Orr, Paul Wilson, Theresa Stotesbury
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-j329q
 
Category: Materials Chemistry
,
Working Paper
, Title:

Probing the electronic structure and hydride occupancy in barium titanium oxyhydride through DFT-assisted solid-state NMR

, Authors: Rihards Aleksis, Reji Nedumkandathil, Wassilios Papawassiliou, José Carvalho, Aleksander Jaworski, Ulrich Häussermann, Andrew Pell
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-0hvxv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Protein electric fields enable faster and longer-lasting covalent inhibition of beta-lactamases

, Authors: Zhe Ji, Jacek Kozuch, Irimpan Mathews, Christian Diercks, Yasmin Shamsudin, Mirjam Schulz, Steven Boxer
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-5p25j
 
Category: Materials Science
,
Working Paper
, Title:

An Open-Source Environmental Chamber for Materials-Stability Testing Using an Optical Proxy

, Authors: Rodolfo Keesey, Armi Tiihonen, Alexander E. Siemenn, Thomas W. Colburn, Shijing Sun, Noor Titan Putri Hartono, James Serdy, Margaret Zeile, Keqing He, Cole A. Gurtner, Austin C. Flick, Clio Batali, Alex Encinas, Richa R. Naik, Zhe Liu, Felipe Oviedo, I. Marius Peters, Janak Thapa, Siyu Isaac Parker Tian, Reinhold H. Dauskardt, Alexander J. Norquist, Tonio Buonassisi
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-wp18w-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

A catalytic air recirculating medical device reduces formaldehyde levels in a simulated operating room environment

, Authors: Gregory Carroll, David L. Kirschman
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-plfcp
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Assessing detection efficiencies for continuous methane emission monitoring systems at oil and gas production sites

, Authors: Qining Chen, Colette Schissel, Yosuke Kimura, Gary McGaughey, Elena McDonald-Buller, David T. Allen
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-vqct8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

AI-assisted chemical reaction impurity prediction and propagation

, Authors: Somesh Mohapatra, Daniel Griffin
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-tcm0z
 
Category: Nanoscience
,
Working Paper
, Title:

In situ Study of Au Nanoparticle Growth in a Mechanochemical-Aging-Based Synthesis

, Authors: Austin Richard, Michael Ferguson, Blaine Fiss, Hatem Titi, Jesus Valdez, Nikolas Provatas, Tomislav Friscic, Audrey Moores
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-r3w01-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Nanostructure-derived anti-reflectivity in leafhopper brochosomes

, Authors: Progna Banerjee, Gabriel Burks, Sarah Bialik, Mostafa Nassr, Elizabeth Bello, Marianne Alleyne, Benny Freeman, Jeffrey Barrick, Charles Schroeder, Delia Milliron
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-g1h5x
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Transferrable Range-Separated Force Field for Water: Combining the Power of Both Physically-Motivated Models and Machine Learning Techniques

, Authors: Lan Yang, Jichen Li, Feiyang Chen, Kuang Yu
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-l6jqr-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective Enyne Ring-Closing Metathesis with Main Group Metal Catalysts

, Authors: Yi Wang, Lian-Gang Zhuo, Chi Zhang, Zhi-Xiang Yu
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-7bm1b
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

An Efficient Multilayer Approach to Model DNA-Based Nano-Biosensors

, Authors: Jesús Lucia-Tamudo, Juan Jose Nogueira, Sergio Díaz-Tendero
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-d8w78
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cationic metal organic frameworks synthesized from cyclotetraphosphazene linkers with flexible tentacles

, Authors: Derya Davarcı, İlknur Eruçar, Gündoğ Yücesan, Yunus Zorlu
Version undefined posted 22 September 2022
Posted
Sep 22, 2022
10.26434/chemrxiv-2022-vq73r
 
Category: Polymer Science
,
Working Paper
, Title:

Effects of temperature and storage time on bisphenol A migration from polycarbonate bottles into water: Analysis using UV-visible spectrophotometric method.

, Authors: Edor Uche Godwin, Ogbene Gillian Igbum
Version undefined posted 23 September 2022
Posted
Sep 23, 2022
10.26434/chemrxiv-2022-9nn82-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

, Authors: Shiyi Qin, Shengli Jiang, Jianping Li, Prasanna Balaprakash, Reid Van Lehn, Victor Zavala
Version undefined posted 23 September 2022
Posted
Sep 23, 2022
10.26434/chemrxiv-2022-3tq4c-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Engineering Solution-Processed Non-Crystalline Solid Electrolytes for Li Metal Batteries

, Authors: Pooja Vadhva, Thomas Gill, Josh Cruddos, Samia Said, Marco Siniscalchi, Sudarshan Narayanan, Mauro Pasta, Thomas Miller, Alexander Rettie
Version undefined posted 23 September 2022
Posted
Sep 23, 2022
10.26434/chemrxiv-2022-hwxhv
 
Category: Energy
,
Working Paper
, Title:

Controlled Cationic Disordering Eliminates Irreversible Anionic Redox for High-Energy-Density Lithium Battery

, Authors: Jianhui Wang, Minjun Wang, Changming Ke, Han Zhang, Juner Chen, Shi Liu
Version undefined posted 23 September 2022
Posted
Sep 23, 2022
10.26434/chemrxiv-2022-1b4xw
 
Category: Catalysis
,
Working Paper
, Title:

Rhodium-catalyzed Anti-Markovnikov Transfer Hydroiodination of Terminal Alkynes

, Authors: Philip Boehm, Niklas Kehl, Bill Morandi
Version undefined posted 23 September 2022
Posted
Sep 23, 2022
10.26434/chemrxiv-2022-7dsqd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Atomistic Origins of Biomass Recalcitrance in Organosolv Pretreatment

, Authors: Daipayan Sarkar, Ian Santiago, Josh Vermaas
Version undefined posted 23 September 2022
Posted
Sep 23, 2022
10.26434/chemrxiv-2022-9j7zv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Upper-Bound Energy Minimization to Search for Stable Functional Materials with Graph Neural Networks

, Authors: Jeffrey N. Law, Shubham Pandey, Prashun Gorai, Peter C. St. John
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-sfxzl-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

ViSAS for Entering Chemical Space: Virtual Screening of Analog Series and Related Advances

, Authors: José J. Naveja-Romero, Fernanda I. Saldívar-González, Diana L. Prado-Romero, Angel J. Ruiz-Moreno, Marco Velasco-Velázquez, Ramón Alain Miranda-Quintana, José L. Medina-Franco
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-9t2rj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Systems Chemistry across Multiple Length Scales: Macroscopic Flow via Dissipative Co-Assemblies Featuring Transient Amides

, Authors: Kai Liu, Alex W. P. Blokhuis, Sietse J. Dijt, Shana Hamed, Armin Kiani, Bartosz M. Matysiak, Sijbren Otto
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-msgf8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The structure of a pentachromium(II) extended metal atom chain at 3 K: Cotton’s conjecture proven

, Authors: Andrea Cornia, Alessio Nicolini, Charles J. McMonagle, Michael R. Probert
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-hngnn
 
Category: Materials Science
,
Working Paper
, Title:

A Green and Fast Method for PEDOT: Photoinduced Step-Growth Polymerization of EDOT

, Authors: Kerem Kaya
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-f8l44
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Discovery of Iodinated Polyfluoroalkyl Acids by Nontarget Mass-Spectrometric Analysis

, Authors: Caiming Tang, Yizhe Zhu, Yutao Liang, Yanhong Zeng, Xianzhi Peng, Bixian Mai, Qingguo Huang, Hui Lin
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-pnttw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Activity and cryo-EM structure guided biosynthetic pathway engineering yields non-natural Darobactin antibiotics with superior activity against Gram-negative pathogens

, Authors: Carsten E. Seyfert, Christoph Porten, Biao Yuan, Selina Deckarm, Fabian Panter, Chantal D. Bader, Janetta Coetzee, Felix Deschner, Kamaleddin H. M. E. Tehrani, Paul G. Higgins, Harald Seifert, Thomas Marlovits, Jennifer Herrmann, Rolf Müller
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-z96fq-v2
 
Category: Energy
,
Working Paper
, Title:

Size-modified Poisson-Nernst-Planck approach for modeling a local electrode environment in CO2 electrolysis

, Authors: Esaar Naeem Butt, Johan Padding, Remco Hartkamp
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-h2mrp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Molecular Surface Quantification of Multi-Functionalized Gold Nanoparticles Using UV-Vis Spectroscopy Deconvolution

, Authors: Jordan Potts, Akhil Jain, David Brian Amabilino, Frankie Rawson, Lluïsa Pérez-García
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-8rdkt-v2
 
Category: Energy
,
Working Paper
, Title:

Multi-scale Methane Measurements at Oil and Gas Facilities Reveal Necessary Framework for Improved Emissions Accounting

, Authors: Jiayang (Lyra) Wang, William Daniels, Dorit Hammerling, Matthew Harrison, Kaylyn Burmaster, Fiji George, Arvind Ravikumar
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-9zh2v-v2
 
Category: Energy
,
Working Paper
, Title:

New Salt Hydrates for Thermal Energy Storage

, Authors: Steven Kiyabu, Patrick Girard, Donald Siegel
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-wv4f5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Monitoring the solid-state VIS profiles of degrading bloodstains

, Authors: Kgalalelo Rampete, Colin Elliott, Theresa Stotesbury
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-j3glh
 
Category: Polymer Science
,
Working Paper
, Title:

Shape matters: Highly selective Antimicrobial Bottle Brush copolymers via a one-pot RAFT polymerization approach

, Authors: Anne-Catherine Lehnen, Alain Bapolisi, Melanie Krass, Ahmad AlSawaf, Jan Kurki, Sebastian Kersting, Hendrik Fuchs, Matthias Hartlieb
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-9wk70
 
Category: Materials Science
,
Working Paper
, Title:

Electrospun Polyacrylonitrile Silver Nanoparticle (PAN-AgNP) Nanocomposites as Alternative Antimicrobial Materials

, Authors: William Wang, Chieh-Yu Pan, Eng-Yen Huang, Bai-Jing Peng, Jonathan Hsu, Jude Clapper
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-jbg4p-v2
 
Category: Materials Science
,
Working Paper
, Title:

Energy loss for droplets bouncing off superhydrophobic surfaces

, Authors: Calvin Thenarianto, Xue Qi Koh, Dan Daniel
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-cqgkx
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling

, Authors: Yixiang Ruan, Sen Lin, Yiming Mo
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-122pg-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Enhancing Photovoltage of Silicon Photoanodes by a High Work-function Coordination Polymer

, Authors: Ponart Aroonratsameruang, Kanokwan Klahan, Gabriel Loget, Pichaya Pattanasattayavong
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-22k8t-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Tetraalkoxysilane Assisted Self-Emulsification Templating for Mesoporous Silica Nanoparticles with Controlled Mesostructures

, Authors: Bo Peng, Jia-Feng Zhou, Hui Chen, Meng Ding, Yi-Song Zhu, Belén Albela, Peng Wu, Laurent Bonneviot, kun zhang
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-tz5ss
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection of tobacco consumers using 4-hydroxycoumarin as chromogenic agent in Konig’s reaction

, Authors: Serena DSouza, INN Namboothiri, Santosh Noronha
Version undefined posted 26 September 2022
Posted
Sep 26, 2022
10.26434/chemrxiv-2022-lg6qs
 
Category: Organic Chemistry
,
Working Paper
, Title:

Programmed Heterocycle Synthesis Using Halomucononitriles as Zincke Nitrile Precursors

, Authors: Adam Zahara, Brandon Haines, Sidney Wilkerson-Hill
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-9dftp
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Challenges in the modelling of elementary steps in electrocatalysis

, Authors: Axel Gross
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-m4qm1
 
Category: Catalysis
,
Working Paper
, Title:

Free-Atom-Like d States Beyond the Dilute Limit of Single-Atom Alloys

, Authors: Andrew Rosen, Sudarshan Vijay, Kristin Persson
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-x9fkg-v2
 
Category: Physical Chemistry
,
Review
, Title:

An Imbalance in the Force: The Need for Standardised Benchmarks for Molecular Simulation

, Authors: Kristian Kriz, Lisa Schmidt, Alfred Andersson, Marie-Madeleine Walz, David van der Spoel
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-ggzd3
 
Category: Polymer Science
,
Working Paper
, Title:

Biological activity In vitro, absorption, BBB penetration and tolerability of nanoformulation of BT44, a RET agonist with disease-modifying potential for the treatment of neurodegeneration

, Authors: Malik Salman Haider, Arun Kumar Mahato, Anastasiia Kotliarova, Stefan Forster, Bettina Böttcher, Philipp Stahlhut, Yulia Sidorova, Robert Luxenhofer
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2021-ffsvz-v2
 
Category: Materials Science
,
Working Paper
, Title:

Role of Mn ions in altering the morphology and defects in NiO for photocatalytic and energy Storage Applications

, Authors: Ritambhara Dash, Arnab Bhattacharyya
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-k6fg5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A multiconfigurational approach to the electronic structure of electro-generated species of the Re2(μ- Ph2PCH2PPh2)(S2CNEt2)4 complex

, Authors: Mohammed Obies
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-8mc2h-v2
 
Category: Materials Science
,
Working Paper
, Title:

Structural and Optical Properties of Ni and Zn co-doped Copper Oxide nanoparticles

, Authors: Ritambhara Dash, Arnab Bhattacharyya
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-lhm0z
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Concise and Malleable Synthesis of (±)-Lysergic Acid

, Authors: Brian Knight, Ryan Harbit, Joel Smith
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-wgq5v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conical intersections in solution with polarizable embedding: Integral-exact direct reaction field

, Authors: Xiao Liu, Alexander Humeniuk, William Glover
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-15cjt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Curious Case of Low-lying States in Non-linear Polyaromatic Hydrocarbons

, Authors: Mandira DEY, Debashree Ghosh
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-btsrc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sustainability and efficiency assessment of lignin-derived phenolic synthons’ allylation: in solution versus ball-milling

, Authors: Damien BREILLY, Sami FADLALLAH, Vincent FROIDEVAUX, Frédéric LAMATY, Florent ALLAIS, Thomas-Xavier METRO
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-2xm15-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Statistical Mechanics of Dimerizations and its Consequences for Small Systems

, Authors: Ronen Zangi
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-dsl74-v2
 
Category: Energy
,
Working Paper
, Title:

Revealing Li dynamics in mixed ionic-electronic conducting interlayer of all-solid-state batteries

, Authors: Daxian Cao, Yuxuan Zhang, Kenneth Burch, Michael Geiwitz, Jean Bilheux, Kang Xu, Qingsong Tu, Hongli Zhu
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-6tf16
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A QUENCHED SIZE-EXPANDED NUCLEOTIDE REPORTS ACTIVITY OF THE LEUKEMIA BIOMARKER TdT

, Authors: Mathijs Pals, Willem Arend Velema
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-t5ndz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Formal gamma-C(sp3)–H Activation of Ketones via Microwave-Promoted and Iminyl-Radical-Mediated 1,5-Hydrogen Atom Transfer

, Authors: Jatinder Singh, Spencer Jones, Tanner Nelson, Jesus Botello, Steven Castle
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-04hsj
 
Category: Catalysis
,
Working Paper
, Title:

A Four-Step Biocatalytic and Organocatalytic Cascade for Single-Flask Production of Dinitroalkanes from Alcohols in Aqueous Buffer

, Authors: Kelsey N. Stewart, Kendyll G. Hawkins, Dylan W. Domaille
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-3tjl1
 
Category: Catalysis
,
Working Paper
, Title:

Chemical Recycling of Polyethylene by Tandem Catalytic Conversion to Propylene

, Authors: Nicholas Wang, Garrett Strong, Vanessa DaSilva, Lijun Gao, Rafael Huacuja, Ivan Konstantinov, Mari Rosen, Alex Nett, Sean Ewart, Roland Geyer, Susannah Scott, Damien Guironnet
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-dsl6c-v2
 
Category: Analytical Chemistry
,
Review
, Title:

OpenPCA and Raman mapping to decipher complex spectral datasets from multi-component samples: application to cannabis trichomes

, Authors: Janani Balasubramanian, Elisa Crocioni, Mattia Frattini, Scott Hill, Darryen Sands, Chiara Zanchi, Matteo Tommasini, Nisha Rani Agarwal
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-b97x0-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Abiotic peptides for the encoding of small molecule synthesis

, Authors: Simon L. Rössler, Nathalie M. Grob, Stephen L. Buchwald, Bradley L. Pentelute
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-7jp5g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking Density Functionals, Basis Sets, and Solvent Models in Predicting Thermodynamic Hydricities of Organic Hydrides

, Authors: Christina Yeo, Minh Nguyen, Lee-Ping Wang
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2021-ssfpt-v2
 
Category: Catalysis
,
Review
, Title:

Advanced insights towards electrochemical urea synthesis: Strategic design and techno–commercial compatibility

, Authors: Sourav Paul, Ashadul Adalder, Uttam Kumar Ghorai
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-961zc
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding pH within a nanoscopic water pool

, Authors: Sirui Li, Soonho Kwon, William Goddard, Frances Houle
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-bjdlh
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Aqueous PFCA Destruction by Hydroxyl Radical at Low pH: A Putative H-atom Abstraction Mechanism

, Authors: Asa Carre-Burritt, Camille Amador, Shubham Vyas
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-64bzw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Correcting pi-delocalization errors in conformational energies using density-corrected DFT, with application to crystal polymorphs

, Authors: Bhaskar Rana, Gregory Beran, John Herbert
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-4xkq1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Sequence-Specific Recognition of Double-Stranded DNA by Using Only PNAs in Parallel with Natural Nucleobases

, Authors: Masanari Shibata, Yuichiro Aiba, Masaki Hibino, Osami Shoji
Version undefined posted 27 September 2022
Posted
Sep 27, 2022
10.26434/chemrxiv-2022-wq3dm
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthesis and Structure-Activity Relationships of Pyrazole-based Inhibitors of Meprin α and β

, Authors: Kathrin Tan, Christian Jäger, Stefanie Geissler, Dagmar Schlenzig, Mirko Buchholz, Daniel Ramsbeck
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-jflzq
 
Category: Materials Science
,
Working Paper
, Title:

Hierarchical organization of structurally colored cholesteric phases of cellulose via 3-d printing

, Authors: Tadeusz Balcerowski, Burak Ozbek, Ozge Akbulut, Ahu Gümrah DUMANLI
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-q747m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Eleven-Step Chemoenzymatic Synthesis of Cotylenol

, Authors: Yanlong Jiang, Hans Renata
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-7nvn3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Concise synthesis of (–)-cotylenol, a 14-3-3 PPI molecular glue

, Authors: Tucker Huffman, Akihiro Kuroo, Ryota Sato, Ryan Shenvi
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-dcbd8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modulation of structure and dynamics of cardiac troponin by phosphorylation and mutations revealed by molecular dynamics simulations

, Authors: Zeyu Yang, Steve Marston, ian gould
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-kngl7
 
Category: Energy
,
Working Paper
, Title:

Perovskite-based Oxidative Dehydrogenation of Ethane to Ethylene using a Solid Oxide Cell Configuration for Process Intensification

, Authors: Damilola Ayotunde Daramola, Samgopiraj Velraj, Jason Patrick Trembly
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-vqgr1
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

A new approach to migraines - A review of rimegepant; its merits, synthesis, and pharmacological characteristics

, Authors: Gašper Tomšič
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-9d5l4
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Chiral Macrocycle for the Synthesis of Both Mechanically Planar Chiral Rotaxanes and Catenanes in Excellent Enantiopurity

, Authors: Shu Zhang, Arnau Rodríguez-Rubio, Abed Saady, Graham Tizzard, Stephen Goldup
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-3f8zm-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A topologically chiral catenane that is not topologically chiral

, Authors: Noel Pairault, Federica Rizzi, David Lozano, Graham Tizzard, Ellen Jamieson, Stephen Goldup
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-bj96q-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Physics-Guided Curve Fitting for ab Initio Diatomic Spectroscopy

, Authors: Karl Irikura
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-z39qc
 
Category: Catalysis
,
Working Paper
, Title:

Water oxidation by a dye-catalyst diad in natural sunlight: timing and coordination of excitations and reactions across timescales of picoseconds to hours

, Authors: Ramzi Massad, Thomas Cheshire, Chenqi Fan, Frances Houle
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-65sks-v2
 
Category: Catalysis
,
Working Paper
, Title:

Direct observation of a new aluminum Lewis acid site in a zeolite

, Authors: Konstantin Khivantsev, Stoyan P. Gramatikov, Nicholas R. Jaegers, Miroslaw A. Derewinski, Georgi N. Vayssilov, Janos Szanyi, Hristiyan A. Aleksandrov
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-mgbnq
 
Category: Catalysis
,
Working Paper
, Title:

Ni-catalyzed Regioselective Reductive 1,3-Dialkenylation of Alkenes

, Authors: Laura M. Wickham, Roshan K. Dhungana, Ramesh Giri
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-8jrzc
 
Category: Materials Science
,
Working Paper
, Title:

Encoding Hierarchical 3D Architecture through Inverse Design of Programmable Bonds

, Authors: Jason S. Kahn, Brian Minevich, Aaron Michelson, Hamed Emamy, Kim Kisslinger, Shuting Xiang, Sanat K. Kumar, Oleg Gang
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-xwbst
 
Category: Analytical Chemistry
,
Review
, Title:

Glycosylation and the global virome

, Authors: Cassandra Pegg, Benjamin Schulz, Benjamin Neely, Gregory Albery, Colin Carlson
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-w8j7x-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Complex ligand adsorption on 3D atomic surfaces of synthesized nanoparticles investigated by machine-learning accelerated ab initio calculation

, Authors: Dohun Kang, Sungin Kim, Junyoung Heo, Dongjun Kim, Hyeonhu Bae, Sungsu Kang, Sangdeok Shim, Hoonkyung Lee, Jungwon Park
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-jrr0n
 
Category: Polymer Science
,
Review
, Title:

X-Yne Click Polymerization

, Authors: Xinyao Fu, Anjun Qin, Ben Zhong Tang
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-1hlv5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bottom-up design of porous electrode by combining a genetic algorithm and a pore network model

, Authors: Rik van Gorp, Maxime van der Heijden, Mohammad Amin Sadeghi, Jeffrey Gostick, Antoni Forner Cuenca
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-3p6cf-v2
 
Category: Polymer Science
,
Working Paper
, Title:

Xanthate-supported photo-iniferter (XPI)-RAFT polymerization: Facile and rapid access to complex macromolecules

, Authors: Anne-Catherine Lehnen, Johannes Gurke, Alain Bapolisi, Martin Reifarth, Marek Bekir, Matthias Hartlieb
Version undefined posted 28 September 2022
Posted
Sep 28, 2022
10.26434/chemrxiv-2022-3cx6g-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Discovery of 2,6-Dihalopurines as Stomata Opening Inhibitors: Implication of an LRX-mediated H+-ATPase Phosphorylation Pathway

, Authors: Kenichiro Itami, Ayaka Ueda, Yusuke Aihara, Shinya Sato, Keiko Kano, Emi Mishiro-Sato, Hiroyuki Kitano, Ayato Sato, Kazuhiro Fujimoto, Takeshi Yanai, Kazuma Amaike, Toshinori Kinoshita
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-6s89g
 
Category: Materials Chemistry
,
Working Paper
, Title:

Lighting up early metastases by phosphorescence imaging

, Authors: zhen li, Kai Chang, Leyi Xiao, Yuanyuan Fan, Juqing Gu, Yunsheng Wang, Jie Yang, Mingzhou Chen, Yufeng Zhang, Qianqian Li
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-z59ds
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Absolute Binding Free Energy Calculations for Buried Water Molecules

, Authors: Yunhui Ge, Hannah Baumann, David Mobley
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-mkw1d-v2
 
Category: Catalysis
,
Review
, Title:

Surfactant-free colloidal syntheses of precious metal nanoparticles for improved catalysts

, Authors: Jonathan Quinson, Sebastian Kunz, Matthias Arenz
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-f8l14
 
Category: Energy
,
Working Paper
, Title:

Controlling Product Selectivity in Oxidative Desulfurization Using an Electrodeposited Iron Film

, Authors: Victoria Kompanijec, Gil Repa, Lisa Fredin, John Swierk
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-fr7fx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Improving reactivity of naphthalimide-based GST probe by imparting TPP cation: Development and application for live cell imaging

, Authors: Yuuta Fujikawa, Kenta Terakado, Sayaka Nezu, Kota Noritsugu, Yuki Maemoto, Akihiro Ito, Hideshi Inoue
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-6q7d0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Uni-GBSA: An Automatic Workflow to Perform MM/GB(PB)SA Calculations for Virtual Screening

, Authors: Maohua Yang, Dongdong Wang, Hang Zheng
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-gdsgf
 
Category: Energy
,
Working Paper
, Title:

The Influence of Sintering Condition on Microstructure, Phase Composition, and Electrochemical Performance of the Scandia- Ceria- Co-Doped Zirconia for SOFCs

, Authors: POOYA ELAHI, Elizabeth Winterholler, Taylor Sparks
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-7hgbk
 
Category: Materials Chemistry
,
Working Paper
, Title:

The binding affinity of monoalkyl phosphinic acid ligands towards nanocrystal surfaces

, Authors: Evert Dhaene, Simon Coppenolle, Loren Deblock, Klaartje De Buysser, Jonathan De Roo
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-kxdzr
 
Category: Energy
,
Working Paper
, Title:

Selectivity of Electrochemical Ion Insertion into Manganese Dioxide Polymorphs

, Authors: Evan Zoltan Carlson, William Chueh, J. Tyler Mefford, Michal Bajdich
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-9gj75-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC(2) models

, Authors: Ahmed Shaalan Alag, Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-v11gc-v2
 
Category: Materials Science
,
Working Paper
, Title:

High resolution membrane structures within hybrid lipid-polymer vesicles revealed by combining x-ray scattering and electron microscopy

, Authors: Rashmi Seneviratne, Georgina Coates, Zexi Xu, Caitlin Cornell, Rebecca Thompson, Amin Sadeghpour, Daniel Maskell, Lars Jeuken, Michael Rappolt, Paul Beales
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-4rffg
 
Category: Energy
,
Working Paper
, Title:

Lithium Ferrocyanide Catholyte for High-Capacity Aqueous Redox Flow Batteries

, Authors: Xiaotong Li, Yuan Yao, Xin Jia, Chenxi Liu, Jiahuang Jian, Bao Guo, Kai Cui, Songtao Lu, Yang Li, Wei Qin, Qing Wang, Xiaohong Wu
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-hx538
 
Category: Polymer Science
,
Working Paper
, Title:

Comparing Degradation Pattern and Mode of Scission of Cellulose in Hydrothermal System with Pattern from Matlab Simulation

, Authors: Kazeem Olanrewaju, Gary Aurand
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-5mh5f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

What the Heck? – Automated regioselectivity calculations of palladium-catalyzed Heckreactions using quantum chemistry

, Authors: Nicolai Ree, Andreas H. Göller, Jan H. Jensen
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-9pslv
 
Category: Energy
,
Working Paper
, Title:

Impact of reversible proton insertion on the electrochemistry of electrode materials operating in mild aqueous electrolytes: a case study with TiO2

, Authors: Benoît Limoges, Véronique Balland, Nikolina Makivic, Jean-Marie Tarascon, Kenneth D. Harris
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-g8v23
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cap analogs with a hydrophobic photocleavable tag enable facile purification of fully capped mRNA with various cap structures.

, Authors: Masahito Inagaki, Naoko Abe, Zhenmin Li, Yuko Nakashima, Susit Acharyya, Kazuya Ogawa, Daisuke Kawaguchi, Haruka Hiraoka, Ayaka Banno, Zheyu Meng, Mizuki Tada, Tatsuma Ishida, Pingxue Lyu, Kengo Kokubo, Hirotaka Murase, Fumitaka Hashiya, Yasuaki Kimura, Satoshi Uchida, Hiroshi Abe
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-vfjt6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Anhydrous Superprotonic Conductivity in the Zirconium Acid Triphosphate ZrH5(PO4)3

, Authors: Sacha Fop, Riccardo Vivani, Silvia Masci, Mario Casciola, Anna Donnadio
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-2h4g1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Non-destructive all-optical readout through photoswitching of intramolecular excimer emission

, Authors: Marie Barale, Muriel Escadeillas, Grégory Taupier, Yann Molard, Clément Orione, Elsa Caytan, Rémi Métivier, Julien Boixel
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-wcskr
 
Category: Catalysis
,
Working Paper
, Title:

Versatile CO2 hydrogenation-dehydrogenation catalysis with Ru-PNP/ionic liquid system

, Authors: Luca Piccirilli, Brenda Rabell, Rosa Padilla, Anders Riisager, Shoubhik Das, Martin Nielsen
Version undefined posted 29 September 2022
Posted
Sep 29, 2022
10.26434/chemrxiv-2022-643jb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Analysis of small molecule mixtures by super-resolved 1H NMR spectroscopy

, Authors: Aritro Sinha Roy, Madhur Srivastava
Version undefined posted 30 September 2022
Posted
Sep 30, 2022
10.26434/chemrxiv-2022-59f05
 
Category: Catalysis
,
Working Paper
, Title:

Pt-Fe+2O sites directly responsible for ambient temperature catalytic oxidation activity as discovered by operando XAS

, Authors: Ilia I. Sadykov, Vitaly L. Sushkevich, Frank Krumeich, Rob Jeremiah G. Nuguid, Jeroen A. van Bokhoven, Maarten Nachtegaal, Olga V. Safonova
Version undefined posted 30 September 2022
Posted
Sep 30, 2022
10.26434/chemrxiv-2022-v49rs
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Sulfamate-Tethered Aza-Wacker Cyclization Strategy for the Syntheses of 2-Amino-2-Deoxyhexoses: Preparation of Orthogonally Protected D-Galactosamines

, Authors: SHYAM SATHYAMOORTHI, Debobrata Paul, Joel Mague
Version undefined posted 30 September 2022
Posted
Sep 30, 2022
10.26434/chemrxiv-2022-1nhbb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Translating L-peptides into non-canonical linear and macrocyclic peptides

, Authors: Somesh Mohapatra
Version undefined posted 30 September 2022
Posted
Sep 30, 2022
10.26434/chemrxiv-2022-m2w3x
 
Category: Analytical Chemistry
,
Review
, Title:

Microsampling tools for collecting, processing, and storing blood at the point-of-care

, Authors: Keith Baillargeon, Charles Mace
Version undefined posted 30 September 2022
Posted
Sep 30, 2022
10.26434/chemrxiv-2022-gt54q
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Machine-learning-based Data Analysis Method for Cell-based Selection of DNA-encoded libraries (DELs)

, Authors: Rui Hou, Chao Xie, Yuhan Gui, Gang Li, Xiaoyu Li
Version undefined posted 30 September 2022
Posted
Sep 30, 2022
10.26434/chemrxiv-2022-hg2x8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Endocytosis-like vesicle fission by membrane-expanding molecular machine enabling virus encapsulation for in vivo delivery

, Authors: Noriyuki Uchida, Yunosuke Ryu, Yuichiro Takagi, Kotono Suzuki, Yuji Higuchi, Norihisa Hoshino, Tomoyuki Akutagawa, Teruhiko Matsubara, Toshinori Sato, Yasutaka Anraku, Naofumi Shimokawa, Hiroaki Ito, Masahiro Takagi, Masamune Morita, Itsuki Ajioka, Takahiro Muraoka
Version undefined posted 30 September 2022
Posted
Sep 30, 2022
10.26434/chemrxiv-2022-qgt1v
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Thiol and H2S Mediated NO Generation from Nitrate at Copper(II)

, Authors: Pokhraj Ghosh, Molly Stauffer, Md Estak Ahmed, Jeffery Bertke, Richard Staples, Timothy Warren
Version undefined posted 30 September 2022
Posted
Sep 30, 2022
10.26434/chemrxiv-2022-c9gn5
 
Category: Catalysis
,
Working Paper
, Title:

Direction-based Graph Representation to Accelerate Stable Catalysts Discovery

, Authors: Dong Hyeon Mok, Jongseung Kim, Seoin Back
Version undefined posted 30 September 2022
Posted
Sep 30, 2022
10.26434/chemrxiv-2022-dp58c
 
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