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2024
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Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Lipid Expansion Microscopy

, Authors: Brittany M White, Amanda N Conwell, Kane Wu, Jeremy M Baskin
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-n4cq4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

, Authors: Anita Rácz, Levente Mihalovits, Dávid Bajusz, Károly Héberger, Ramon Miranda-Quintana
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-t61ls
 
Category: Physical Chemistry
,
Working Paper
, Title:

Milliwatt Three- and Four-Pulse Double Electron Electron Resonance for Protein Structure Determination.

, Authors: Markus Teucher, Jason Sidabras, Alexander Schnegg
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-w10gs
 
Category: Catalysis
,
Working Paper
, Title:

Carboxylate catalyzed isomerization of β,γ-unsaturated NAC thioesters

, Authors: Saara Riuttamäki, Gergely Laczko, Adam Madarasz, Tamas Földes, Imre Papai, Anton Bannykh, Petri Pihko
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-cvmqf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Dual Capillary-based Vibrating Sharp-edge Spray Ionization (cVSSI) with On-line Solution-phase Hydrogen/Deuterium Exchange for Distinguishing Carbohydrates Isomers

, Authors: Stephen Valentine, Sandra Majuta, Anthony DeBastiani, Sara Macios, Kushani Attanayake, Peng Li
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-nskrq
 
Category: Catalysis
,
Working Paper
, Title:

Ligand-free Nickel-catalyzed carboxylate O-arylation: Mechanistic in-sight into NiI/NiIII cycles

, Authors: Lukas A. Wolzak, Felix J. de Zwart, Jean-Pierre H. Oudsen, Stuart A. Bartlett, Bas de Bruin, Joost N.H. Reek, Moniek Tromp, Ties J. Korstanje
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-k12lw
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Green, zero-waste pathway to fabricate supported nanocatalysts and anti-kinetoplastid agents from sugarcane bagasse

, Authors: Youssef Snoussi, Inés Sifaoui, Mohamed El Garah, Ahmed Khalil, José Enrique-Piñero Barroso, Mohamed Jouini, Souad Ammar, Jacob Lorenzo-Morales, MOHAMED CHEHIMI
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-712rs
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An Environment-Adaptive and Climate-Responsive MOF Water Harvester with Proven Production of Clean, Drinkable Water

, Authors: Husam Almassad, Rada Abaza, Lama Siwwan, Bassem Al-Maythalony, Kyle Cordova
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-24cjb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Automated Stereocontrolled Assembly-Line Synthesis of Organic Molecules

, Authors: Valerio Fasano, Rory Mykura, James Fordham, Jack Rogers, Borys Banecki, Adam Noble, Varinder Aggarwal
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-zwctv-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pd-Catalyzed 1,4-Carboamination of Bromoarenes with Diazo Compounds and Amines

, Authors: Qikun Wu, Kei Muto, Junichiro Yamaguchi
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-s5vdz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Applying Molecular Dynamics for the Search of New Frank-Kasper Phases of 4-aminopyridinium Chloride.

, Authors: Giacomo Saielli, Luca Fusaro, Nikolay Tumanov, Johan Wouters, Vieri Fusi, Riccardo Montis
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-92xn2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ring-Opening Fluorination of Isoxazoles

, Authors: Masaaki Komatsuda, Hugo Ohki, Hiroki Kondo Jr., Ayane Suto, Junichiro Yamaguchi
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-bj42g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?

, Authors: Sina Stocker, Johannes Gasteiger, Florian Becker, Stephan Günnemann, Johannes T. Margraf
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-mc4gb
 
Category: Organic Chemistry
,
Working Paper
, Title:

Benzylic fluorination induced by N–F bond activation of Selectfluor® with a solvent-dependent selectivity switch

, Authors: Amiera Madani, Lucia Anghileri, Matthias Heydenreich, Heiko M. Möller, Bartholomäus Pieber
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-mstv5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?

, Authors: Saswata Dasgupta, Chandra Shahi, Pradeep Bhetwal, John P. Perdew, Francesco Paesani
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-8r5v9
 
Category: Nanoscience
,
Working Paper
, Title:

Bioactive Fibronectin-III10-DNA Origami Nanofibers Promote Cell Adhesion and Spreading

, Authors: Alex Buchberger, Kyle Riker, Julio Bernal-Chanchavac, Raghu Pradeep Narayanan, Chad R. Simmons, Nour Eddine Fahmi, Ronit Freeman, Nicholas Stephanopoulos
Version undefined posted 01 April 2022
Posted
Apr 01, 2022
10.26434/chemrxiv-2022-3vgqt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Screening for Generality in Asymmetric Catalysis

, Authors: Corin C. Wagen, Spencer E. McMinn, Eugene E. Kwan, Eric N. Jacobsen
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-9w88q
 
Category: Nanoscience
,
Working Paper
, Title:

Engineering Highly Stable, Fluorescent and Non-toxic Cu Nanoclusters via Reaction Parameter Optimization

, Authors: Kumar Babu Busi, Kotha Jyothi, Shamili Bandaru, Jyothi Priyanka Gantashala, Haseena Sheik, Keerti Bhamidipati, Nagaprasad Puvvada, Mahesh Kumar Ravva, Manjunatha Thondamal, Sabyasachi Chakrabortty
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-9gmxz
 
Category: Energy
,
Review
, Title:

Dual-Band Electrochromism: Plasmonic and Polaronic Mechanisms

, Authors: Bharat Tandon, Hsin-Che Lu, Delia J. Milliron
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-vts5z
 
Category: Energy
,
Working Paper
, Title:

Hot-casting assisted liquid additive engineering for efficient and stable perovskite solar cells

, Authors: Hanul Min, Junnan Hu, Zhaojian Xu, Tianran Liu, Saeed-Uz-Zaman Khan, Kwangdong Roh, Yueh-Lin Loo, Barry Rand
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-hvqnz-v2
 
Category: Chemical Education
,
Working Paper
, Title:

A Prototype Software Tool to Comprehensively Address the Routine Biochemistry Laboratory Computations

, Authors: Babu Bassa
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-kjkwq-v2
 
Category: Catalysis
,
Working Paper
, Title:

Cationic Gold(I)-Catalyzed Glycosylation with Glycosyl N-1,1-Dimethylpropargyl Carbamate donors

, Authors: Prem Bahadur Gurung, Prakash Thapa, Ishani Lakshika Hettiarachchi, Jianglong Zhu
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-6c5nx
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis and Biological Evaluation of Clavatadines C-E

, Authors: Stephen Chamberland, Kylee Maxfield, Morgan Payne
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-6zg12
 
Category: Physical Chemistry
,
Working Paper
, Title:

Using auxiliary electrochemical working electrodes as probe during contact glow discharge electrolysis: A proof of concept study

, Authors: Albert Kilian Engstfeld, Evelyn Artmann, Lukas Forschner, Timo Jacob
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-0v5sc
 
Category: Materials Science
,
Working Paper
, Title:

Calibration of a geometric computer model for planar stochastic fibre networks with application to tissue papers

, Authors: Eduardo Conceição, Flávia Morais, Joana Curto
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-9mcvk
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

, Authors: Stephen Jon Quiton, Jeongmin Chae, Selin Bac, Kareesa Kron, Urbashi Mitra, Shaama Mallikarjun Sharada
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-6x1lm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerating ab initio QM/MM Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semi-empirical QM/MM Hamiltonian

, Authors: Xiaoliang Pan, Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam, Yihan Shao
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-0zg7j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unraveling the Activity and Selectivity of CO2 Electrochemical Reduction on Single Atom Catalyst by Potential Based Scaling Relationship

, Authors: Yang-Gang Wang, Hao Cao, Zisheng Zhang, Jie-Wei Chen
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-pkzqg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks

, Authors: Qi Zhang, Chang Liu, Stephen Wu, Ryo Yoshida
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-5qpv9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Growth of Polycyclic Aromatic Hydrocarbon and Soot Inception by in silico Simulation

, Authors: Bo Wang, Jinzhe Zeng, Liqun Cao, Chih-Hao Chin, Darrin York, Tong Zhu, John Zhang
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-qp8fc
 
Category: Catalysis
,
Working Paper
, Title:

Main-group catalysis for H2 purification based on liquid organic hydrogen carriers

, Authors: Taiki Hashimoto, Takahiro Asada, Sensuke Ogoshi, Yoichi Hoshimoto
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-pgbgd
 
Category: Nanoscience
,
Review
, Title:

Facile collisional dissociation of N2 on a Si(111)-7x7 surface at room temperature

, Authors: Elie GEAGEA, Judicael JEANNOUTOT, Frank PALMINO, Nicolas BREAULT, Alain ROCHEFORT, Samar HAJJAR, Carmelo PIRRI, Christophe THOMAS, Frederic CHERIOUX
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-rjcvc
 
Category: Catalysis
,
Working Paper
, Title:

alpha-amino ketyl radical generation via hydrogen atom transfer catalysis

, Authors: Kay Merkens, Adrián Gómez-Suárez
Version undefined posted 04 April 2022
Posted
Apr 04, 2022
10.26434/chemrxiv-2022-l6x03
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel methyl, methoxy, chloro, and fluorophenoxy ring-substituted 2-methoxyethyl phenylcyanoacrylates

, Authors: Kacy S. Bradford, Abeer Fatima, Muhammed M. Ghazal, Ljupka Gjorgjevska, Stephen J. Heimann, Alexis B. Jordan, Erick Ortega, Francis C. Regacho, Anna M. Rohrer, Karla A. Santana, Caitlin Smicklas, Isabel Uribe, Yazmeen I. Villanueva, Jin Ju Yi, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-csmv9
 
Category: Catalysis
,
Working Paper
, Title:

Reductive catalytic fractionation of wheat straw biomass

, Authors: Filippo Brienza, Korneel Van Aelst, François Devred, Delphine Magnin, Bert F. Sels, Patrick Gerin, Iwona Cybulska, Damien Debecker
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-klndc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct electrochemical oxidation of abietane diterpene acids

, Authors: Carlos Alberto Mateus Afonso, Jaime Coelho, Inês Martins
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-h8l2w
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic degradation of methanol-water in presence of g-C3N4 and graphene/g-C3N4.

, Authors: Wassila TOUATI, Ahmed Bekka, Mohamed Karmaoui, Clarisse Furgeaud, Chakib Alaoui, Imene Kadi allah, Miroslava Filip Edelmannová, Bruno Figueiredo, João António Labrincha, Raul Arenal, Kamila Koci, David Maria Tobaldi
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-vklw0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fast protein modification in the nanomolar concentration range using an oxalyl amide as latent thioester

, Authors: Benoît Snella, Benjamin Grain, Jérôme Vicogne, Frédéric Capet, Birgit Wiltschi, Oleg Melnyk, Vangelis Agouridas
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-zrnsx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Proton-coupled Electron Transfer in a Ruthenium (II) Bipyrimidine Complex in its Ground and Excited Electronic States

, Authors: Matthew Drummer, Ravindra Weerasooriya, Nikita Gupta, Erik Askins, Xiaolin Liu, Andrew Valentine, Xiaosong Li, Ksenija Glusac
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-9n05p-v2
 
Category: Catalysis
,
Working Paper
, Title:

Li-O2 Battery Discharge Redox Mediation by Triarylmethyl Cations

, Authors: Erik Askins, Marija Zoric, Rachid Amine, Khalil Amine, Ksenija Glusac
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-96s0v
 
Category: Materials Chemistry
,
Working Paper
, Title:

Relating critical phonon occupation to activation barrier in fast lithium-ion conductors

, Authors: Matthias T. Agne, Joop Frerichs, Shuo Wang, Georg Dewald, Tim Bernges, Nella Vargas-Barbosa, Yifei Mo, Michael Hansen, Wolfgang Zeier
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-p29xr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mechanism of the chorismate dehydratase MqnA, first enzyme of the futalosine pathway

, Authors: Archna Archna, Constanze Breithaupt, Duc-Anh Nguyen, Hauke Lilie, Jorg Ziegler, Milton T. Stubbs
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-dhhzn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selected Ion Monitoring Using Low-Cost Mass Spectrum Detectors Provide a Rapid, General, and Accurate Method for Enantiomeric Excess Determination in High Throughput Experimentation

, Authors: Katerina Korch, Jacob Hayes, Raphael Kim, Jessica Sampson, Austin Kelly, Donald Watson
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-vpjgf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Merging bioresponsive release of insulin-like growth factor I with 3D printable thermogelling hydrogels

, Authors: Matthias Beudert, Lukas Hahn, Anselm Horn, Niklas Hauptstein, Heinrich Sticht, Lorenz Meinel, Robert Luxenhofer, Marcus Gutmann, Tessa Lühmann
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-lqkgn
 
Category: Organic Chemistry
,
Working Paper
, Title:

The curious case of a sterically crowded Stenhouse salt

, Authors: Valentin Thery, Florian Molton, selim Sirach, Neven Tillet, Jacques Pecaut, Eder Tomas-Mendivil, David Martin
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-dtnbw
 
Category: Catalysis
,
Working Paper
, Title:

The onset of CVD graphene formation on γ-Al2O3 is promoted by unsaturated CH2 end

, Authors: Qi Zhao, Masanori Yamamoto, Kaoru Yamazaki, Hirotomo Nishihara, Rachel Crespo-Otero, Devis Di Tommaso
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-78cvz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin

, Authors: Jakob Leppkes, Nicole Dimos, Bernhard Loll, Thomas Hohmann, Michael Dyrks, Ariane Wieseke, Bettina G. Keller, Beate Koksch
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-qq9nr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

, Authors: David Huang, Huong Nguyen
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-g44dj-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Phase-separation propensity of non-ionic amino acids in peptide-based complex coacervation systems

, Authors: Yuto Akahoshi, Hiroka Sugai, Masahiro Mimura, Yoichi Shinkai, Ryoji Kurita, Kentaro Shiraki, Shunsuke Tomita
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-5x360
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of an orally bioavailable and selective PKMYT1 inhibitor RP-6306

, Authors: Janek Szychowski, Robert Papp, Evelyne Dietrich, Bingcan Liu, Frederic Valee, Marie-Eve Leclaire, Jimmy Fourtounis, Giovanni Martino, Alexander Perryman, Victor Pau, Shou Yun Yin, Pavel Mader, Anne Roulston, Jean-Francois Truchon, Gary Marshall, Mohamed Diallo, Nicole Duffy, Rino Stocco, Claude Godbout, Alexanne Bonneau-Fortin, Rosie Kryczka, Vivek Bhaskaran, Daniel Mao, Patrick Beaulieu, Pascal Turcotte, Stephen Orlicky, Igor Kurinov, Frank Sicheri, Yael Mamane, Michel Gallant, Cameron Black
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-2g6m6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Guest-induced magnetic exchange in paramagnetic [M2L4]4+ coordination cages

, Authors: Euan Brechin, Mukesh Singh, Alvaro Etcheverry-Berrios, Julia Vallejo, Sergio Sanz, Jose Martínez-Lillo, Gary Nichol, Paul Lusby
Version undefined posted 05 April 2022
Posted
Apr 05, 2022
10.26434/chemrxiv-2022-thml9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Rapid Multivariate Analysis Approach to Explore Differential Spatial Protein Profiles in Tissue

, Authors: Kavya Sharman, Nathan Heath Patterson, Andy Weiss, Elizabeth K Neumann, Emma R Guiberson, Daniel Ryan, Danielle B Gutierrez, Jeffrey M Spraggins, Raf Van de Plas, Eric P Skaar, Richard M Caprioli
Version undefined posted 06 April 2022
Posted
Apr 06, 2022
10.26434/chemrxiv-2022-d2fct
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Uncovering the Synchronous Role of Bis-borane with Nucleophilic Solvent as Frustrated Lewis pair in Metal-free Catalytic Dehydrogenation of Ammonia-borane

, Authors: Munia Sultana, Ishita Bhattacharjee, Sourav Bhunya, Ankan Paul
Version undefined posted 06 April 2022
Posted
Apr 06, 2022
10.26434/chemrxiv-2022-ctcnv
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Current Outlooks on Machine Learning Methods for the Development of Industrial Homogeneous Catalytic Systems

, Authors: José Ferraz-Caetano
Version undefined posted 06 April 2022
Posted
Apr 06, 2022
10.26434/chemrxiv-2022-0mn50
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium-Catalyzed Tandem Ester Dance/Decarbonylative Cou-pling Reactions

, Authors: Masayuki Kubo, Naomi Inayama, Eisuke Ota, Junichiro Yamaguchi
Version undefined posted 06 April 2022
Posted
Apr 06, 2022
10.26434/chemrxiv-2022-wfhc5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water

, Authors: Paul Popelier, Ben Symons
Version undefined posted 06 April 2022
Posted
Apr 06, 2022
10.26434/chemrxiv-2022-j625s
 
Category: Catalysis
,
Working Paper
, Title:

Biased Borate Esterification during Nucleoside Phosphorylase-Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications

, Authors: Felix Kaspar, Felix Brandt, Sarah Westarp, Lea Eilert, Sebastian Kemper, Anke Kurreck, Peter Neubauer, Christoph Jacob, Anett Schallmey
Version undefined posted 06 April 2022
Posted
Apr 06, 2022
10.26434/chemrxiv-2022-xjvpw
 
Category: Nanoscience
,
Working Paper
, Title:

On the surface-to-bulk partition of proteins in extracellular vesicles

, Authors: Andrea Zendrini, Giorgia Guerra, Krizia Sagini, Tatyana Vagner, Dolores Di Vizio, Paolo Bergese
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-nb83x
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of benzyloxy, methylphenyl, acetoxy, acetyl, cyano, and amino ring-substituted 2-methoxyethyl phenylcyanoacrylates

, Authors: Matthew A. Baily, Kristina M. Bell, Nidal N. Boutros, Terece K. Brown, Anjali N. Chudgar, Hannah C. Deutmeyer, Natalie Esh, Emily I. Gardner, Zachary J. Gembara, Gabe T. Inoshita, Ivan Karparov, Andres S. Lafuente, Patrick T. Watkins, Leticia Zepeda, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-pbj0d
 
Category: Energy
,
Working Paper
, Title:

Effect of current density on the Li – Li6PS5Cl solid electrolyte interphase

, Authors: Sudarshan Narayanan, Ulderico Ulissi, Joshua Gibson, Yvonne Chart, Robert Weatherup, Mauro Pasta
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-9jcht
 
Category: Organic Chemistry
,
Working Paper
, Title:

Three-component stereoselective enzymatic synthesis of amino diols and amino-polyols

, Authors: Grayson J. Ford, Sabine L. Flitsch, Ruth T. Bradshaw Allen, Christopher R. Baldwin, James R. Marshall, Ashley P. Mattey, Nicholas J. Turner, Pere Clapés
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-61fhr
 
Category: Polymer Science
,
Working Paper
, Title:

Fully degradable polymer networks from conventional radical polymerization of vinyl monomers enabled by thionolactone addition

, Authors: Harry Elliss, Frances Dawson, Qamar un Nisa, Nathaniel Bingham, Peter Roth, Maciej Kopeć
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-f1hv5-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Population and Coherence Dynamics in Large Conjugated Porphyrin Nanorings

, Authors: Giovanni Bressan, Michael Jirasek, Harry L. Anderson, Stephen R. Meech, Ismael A. Heisler
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-h22dk
 
Category: Organic Chemistry
,
Working Paper
, Title:

C3–H Silylation of Furfural Derivatives: Direct Access to a Versatile Synthetic Platform Derived from Biomass

, Authors: Sébastien Curpanen, Giovanni Poli, Alejandro Perez-Luna, Julie Oble
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-hc3t0
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Light-Induced Control of Voltage Gated Ion Channels

, Authors: Vito F. Palmisano, Nuria Anguita-Ortiz, Shirin Faraji, Juan Jose Nogueira
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-q2603
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

To Chelate Thallium(I) - Synthesis and Evaluation of Kryptofix-based Chelators for 201Tl

, Authors: Angelo Frei, Alex Rigby, Thomas T. C. Yue, George Firth, Michelle T. Ma, Nicholas J. Long
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-8mnsh
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Designing Geometric Degrees of Freedom in ReO3-Type Coordination Polymers

, Authors: Stefan Burger, Karina Hemmer, David C. Mayer, Pia Vervoorts, Dominik Daisenberger, Jan K. Zareba, Gregor Kieslich
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-mkcw8
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Bond-Energy/Bond-Order and Populations Relationship

, Authors: Barbaro Zulueta, Sonia Tulyani, Philip Westmoreland, Michael Frisch, E. James Petersson, George Petersson, John Keith
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-sst62
 
Category: Inorganic Chemistry
,
Review
, Title:

Structure and Magnetism of Iron- and Chromium-Intercalated Niobium and Tantalum Disulfides

, Authors: Lilia S. Xie, Samra Husremovic, Oscar Gonzalez, Isaac M. Craig, D. Kwabena Bediako
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-psldt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Explaining Regio-Divergent Vinylations with Vinylbenziodoxolones

, Authors: Ester Di Tommaso, Per-Ola Norrby, Berit Olofsson
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-q77mk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Widespread Occurrence of Non-Extractable Fluorine in Artificial Turfs from Stockholm, Sweden

, Authors: Mélanie Lauria, Ayman Naim, Merle Plassmann, Jenny Fäldt, Roxana Sühring, Jonathan Benskin
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-2rr6h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the possibility that bond strain is the mechanism of RING E3 activation in the E2-catalyzed ubiquitination reaction

, Authors: Jay-Anne K. Johnson, Isaiah Sumner
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2022-hjqlt
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Dynamic Helical Supramolecular Peptide Framework Displaying Enantioselective Guest Adsorption

, Authors: Dominc F. Brightwell, Giada Truccolo, Kushal Samanta, Elliott J. Fenn, Simon J. Holder, Helena J. Shepherd, Chris S. Hawes, Aniello Palma
Version undefined posted 07 April 2022
Posted
Apr 07, 2022
10.26434/chemrxiv-2021-kxdg9-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Protein corona alters the mechanisms of interaction between silica nanoparticles and lipid vesicles

, Authors: Marcos Arribas Perez, Paul Beales
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-2xwnv
 
Category: Materials Science
,
Working Paper
, Title:

Exciton Effects in Low-Strain GaN/AlGaN Quantum Wells

, Authors: Arianna Cretì, David Maria Tobaldi, Mauro Lomascolo, Iolena Tarantini, Adriana Passaseo, Vittorianna Tasco
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-zdz5b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

[5]-Helistatins: Tubulin binding helicenes with antimitotic activity

, Authors: James Rushworth, Aditya Thawani, Elena Fajardo-Ruiz, Joyce Meiring, Constanze Heise, Andrew White, Anna Akhmanova, Jochen Brandt, Oliver Thorn-Seshold, Matthew Fuchter
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-h348m
 
Category: Organic Chemistry
,
Working Paper
, Title:

C–H Functionalization via Iodine-mediated Electrocatalysis and C–N Bond Formation

, Authors: Nisar Ahmed, Guilherme. M. Martins
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2021-f4b61-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Localized Antiaromaticity Hot-spot Drives Reductive Dehydrogenative Cyclizations in Bis- and Mono-Helicenes

, Authors: Zheng Zhou, Dominic Egger, Chaowei Hu, Matthew Pennachio, Zheng Wei, Rahul Kawade, Ökten Üngör, Renana Gershoni-Poranne, Marina Petrukhina, Igor Alabugin
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-c2g3w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of π-Extended Thiele's and Chichibabin's Hydrocarbons and Effect of the π-congestion on Conformations and Electronic States

, Authors: Tomohiko Nishiuchi, Seito Aibara, Hiroyasu Sato, Takashi Kubo
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-2hhqw-v3
 
Category: Nanoscience
,
Working Paper
, Title:

Catalan solids from superionic nanoparticles

, Authors: Tong Bian, Ivan Lobato, Ji Wang, Tara A. Nitka, Tzuf Shay Peled, Byeongdu Lee, Sandra Van Aert, Sara Bals, Lela Vuković, Thomas Altantzis, Petr Král, Rafal Klajn
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-klncg
 
Category: Catalysis
,
Working Paper
, Title:

Imaging nitrogen fixation at lithium solid electrolyte interphases via cryo-electron microscopy

, Authors: Katherine Steinberg, Xintong Yuan, Nikifar Lazouski, Channing K. Klein, Karthish Manthiram, Yuzhang Li
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-9v3nw
 
Category: Catalysis
,
Working Paper
, Title:

Identification of the Mechanism of NO Reduction with Ammonia (SCR) on Zeolite Catalysts

, Authors: Konstantin Khivantsev, Ja-Hun Kwak, Nicholas R. Jaegers, Iskra Koleva, Georgi Vayssilov, Miroslaw A. Derewinski, Yong Wang, Hristiyan Aleksandrov, János Szanyi
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-mmcbn-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Single Site Mutation Induces a Water-Mediated Promiscuity in Lignin Breaking Cytochrome P450GcoA

, Authors: Warispreet Singh, Sonia Santos, Paul James, Gary Black, Meilan Huang, Kshatresh Dubey
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-0v30j-v2
 
Category: Polymer Science
,
Review
, Title:

Disinfectants Role in the Prevention of Spreading the COVID-19 and Other Infectious Diseases – The Need for Functional Polymers!

, Authors: Konda Reddy Kunduru, Neta Kutner, Eid Nassar-Marjiya, Merna Shaheen-Mualim, Luna Rizik, Shady Farah
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-tncn2-v2
 
Category: Catalysis
,
Working Paper
, Title:

Markovnikov Alcohols via Epoxide Hydroboration by Molecular Rock-Forming Metal Catalysts

, Authors: Guoqi Zhang, Haisu Zeng, Shengping Zheng, Michelle Neary, Pavel Dub
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-c9n92
 
Category: Materials Science
,
Working Paper
, Title:

Radiolysis-Driven Evolution of Gold Nanostructures – Model Verification by Scale Bridging in situ Liquid-Phase Transmission Electron Microscopy and X-ray Diffraction

, Authors: Birk Fritsch, Tobias Sebastian Zech, Mark Peter Bruns, Andreas Körner, Saba Khadivianazar, Mingjian Wu, Neda Zargar Talebi, Sannakaisa Virtanen, Tobias Unruh, Michael Peter Max Jank, Erdmann Spiecker, Andreas Hutzler
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-69w11-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Solvent-free Synthesis of polymethoxy and dichloro p-nitrophenyl hydrazones

, Authors: Sodeeq Babalola, Abdullah Idris, Yeken Sani, Asmau Hamza, Nosakhare Igie, Hayatudeen Muhammad, Gowin Erumiseli, Lateef Bakare
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-3r6jj
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comparison of three active 1,2-indanedione-zinc formulations for fingermark detection in the context of limited resources and supply chain risks in Seychelles

, Authors: Jemmy T. Bouzin, Aaron J. Horrocks, Georgina Sauzier, Stephen M. Bleay, Simon W. Lewis
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-g6x80
 
Category: Nanoscience
,
Working Paper
, Title:

DNA-Origami surface patterning through polymer conjugation

, Authors: Nico Alleva, Pia Winterwerber, Colette J. Whitfield, David Ng, Tanja Weil
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-6lvgb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Error quantification of phase transition quantities from cluster weighting calculations

, Authors: Jan Blasius, Paul Zaby, Jürgen Dölz, Barbara Kirchner
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-xwn74
 
Category: Nanoscience
,
Working Paper
, Title:

Autonomous Non-Equilibrium Self-Assembly and Molecular Movements Powered by Electrical Energy

, Authors: Giulio Ragazzon, Marco Malferrari, Arturo Arduini, Andrea Secchi, Stefania Rapino, Serena Silvi, Alberto Credi
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2021-l6399-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Tripeptide-assisted gold nanocluster formation for sensing Fe3+ and Cu2+

, Authors: Jonghae Youn, Peiyuan Kang, Justin Crowe, Caleb Thornsbury, Peter Kim, Zhenpeng Qin, Jiyong Lee
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-zwbkk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Formylglycine-Peptide for the Site-Directed Identification of Phosphotyrosine-Mimetic Fragments

, Authors: Markus Tiemann, Eric Nawrotzky, Peter Schmieder, Leon Wehrhan, Silke Bergemann, Vera Martos, Christoph Arkona, Bettina G. Keller, Jörg Rademann
Version undefined posted 08 April 2022
Posted
Apr 08, 2022
10.26434/chemrxiv-2022-20bf2
 
Category: Physical Chemistry
,
Working Paper
, Title:

The Absorption of Phosphonium Cations and Dications into a Hydrated POPC Phospholipid Bilayer: a Computational Study

, Authors: Visakh Pillai, Pallavi Kumari, Antonio Benedetto, Dorothea Gobbo, Pietro Ballone
Version undefined posted 09 April 2022
Posted
Apr 09, 2022
10.26434/chemrxiv-2022-7lrps-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of bromo, chloro, and fluoro ring-substituted 2-methoxyethyl phenylcyanoacrylates

, Authors: Fernanda Aviles, Grace D. Lee, Mae I. Z. Madrid, Jullisa J. Maya, Andrew S. Nuelle, Nancy Padilla, Gia K. Pappas, Rechal K. Patel, Emily Schroeder, Farheen Shethwala, Jordan Villa, Misael Villegas, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-23jw2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural insight on the mechanism of an electron-bifurcating [FeFe] hydrogenase

, Authors: Chris Furlan, Nipa Chongdar, Pooja Gupta, Wolfgang Lubitz, Hideaki Ogata, James Blaza, James Birrell
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2021-m2jgl-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of novel drug-like antitubercular hits targeting the MEP pathway enzyme DXPS by strategic application of ligand-based virtual screening

, Authors: Di Zhu, Sandra Johannsen, Tiziana Masini, Céline Simonin, Jörg Haupenthal, Boris Illarionov, Anastasia Andreas, Mahendra Awale, Robin M. Gierse, Tridia van der Laan, Ramon van der Vlag, Rita Nasti, Mael Poizat, Eric Buhler, Norbert Reiling, Rolf Müller, Markus Fischer, Jean-Louis Reymond, Anna K. H. Hirsch
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-73fb5-v2
 
Category: Energy
,
Working Paper
, Title:

High-voltage dilute ether electrolytes enabled by regulating interfacial structure

, Authors: Huwei Wang, Jinkai Zhang, Haodong Zhang, Wei Li, Ming Chen, Qing Guo, Kah Chun Lau, Liang Zeng, Guang Feng, Dengyun Zhai, Feiyu Kang
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-hn3hd-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Reactivities of 1,2-, 1,3-, and 1,4- Dihydroxynaphthalenes toward Electrogenerated Superoxide in N,N-Dimethylformamide through Proton-coupled Electron Transfer

, Authors: Tatsushi Nakayama, Uno Bunji
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-lfbdn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Balancing water solubility with membrane permeability in the design of a synthetic ionophore

, Authors: Kylie Yang, Jessica Boles, Lisa White, Kira Hilton, Hin Yuk Lai, Yifan Long, Jennifer Hiscock, Cally Haynes
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2021-rpxhs-v2
 
Category: Energy
,
Working Paper
, Title:

Room Temperature Electrochemical Fluoride (De)Insertion into the Defect Pyrochlore CsMnFeF6

, Authors: Jessica Andrews, Eric McClure, Kenneth Jew, Molleigh Preefer, Ahamed Irshad, Matthew Lertola, Daniel Robertson, Charlene Salamat, Michael Brady, Louis Piper, Sarah Tolbert, Johanna Nelson Weker, Brad Chmelka, Bruce Dunn, Sri Narayan, William West, Brent Melot
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-0w3lp
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Rapid Online Oxidation of Proteins and Peptides via Electrospray-Accelerated Ozonation

, Authors: Nicholas Borotto, Talitha Richards
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-5pt38-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Non-metal to metal transition of magnesia supported Au clusters affects the ultrafast dissociation dynamics of adsorbed CH3Br molecules

, Authors: Mihai E. Vaida, Takat B. Rawal, Thorsten M. Bernhardt, Brett M. Marsh, Talat S. Rahman, Stephen R. Leone
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-xmz2v-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Tunable Cysteine-Targeting Electrophilic Hetero-Aromatic Warheads Induce Ferroptosis

, Authors: Endri Karaj, Shaimaa H. Sindi, Nishanth Kuganesan, Lalith Perera, William Taylor, L. M. Viranga Tillekeratne
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-h9t07
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Financial viability and environmental sustainability of fecal sludge treatment with Omni Processors

, Authors: Lewis Rowles, Victoria Morgan, Yalin Li, Xinyi Zhang, Shion Watabe, Tyler Stephen, Hannah Lohman, Derek DeSouza, Jeff Hallowell, Roland Cusick, Jeremy Guest
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-r7443
 
Category: Physical Chemistry
,
Working Paper
, Title:

An Overview of the SAMPL8 Host-Guest Binding Challenge

, Authors: Martin Amezcua, Jeffry Setiadi, Yunhui Ge, David Mobley
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-lwd0h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Enhanced Exosome Immunodetection by Integration of Silica Inverse Opal Architectures as Nanostructured Sensors in Quartz Crystal Microbalance with Dissipation Monitoring

, Authors: Jugal Suthar, Alberto Alvarez-Fernandez, Alaric Taylor, Gareth R Williams, Stefan Guldin
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-k4f4w
 
Category: Physical Chemistry
,
Working Paper
, Title:

Medium-density amorphous ice

, Authors: Alexander Rosu-Finsen, Michael Davies, Alfred Amon, Andrea Sella, Angelos Michaelides, Christoph Salzmann
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-6ncg6
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalyzed dehydrogenation of aliphatic N- heterocycles releasing dihydrogen

, Authors: Ritu, Saikat Das, Ya Ming Tian, Tobias Karl, Nidhi Jain, Burkhard Koenig
Version undefined posted 11 April 2022
Posted
Apr 11, 2022
10.26434/chemrxiv-2022-zb1kd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Discovery, Isolation, Heterologous Expression and Mode of Action Studies of the Antibiotic Polyketide Tatiomicin from Amycolatopsis sp. DEM30355

, Authors: Bernhard Kepplinger, Lina Mardiana, Joseph Cowell, Stephanie Morton-Laing, Corinne Wills, Yousef Dashti, Emma Marrs, John Perry, Joe Grey, Michael Goodfellow, Jeff Errington, Michael Probert, Bill Clegg, Jonathan Bogaerts, Wouter Herrebout, Nick E. E. Allenby, Michael Hall
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-cx468-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Synthesis of N-Alkylindoles Enabled by Nickel-Catalyzed Modular, Unified C-C Coupling

, Authors: Lun Li, Jiangtao Ren, Jingjie Zhou, Xiaomei Wu, Zhihui Shao, Xiaodong Yang, Deyun Qian
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-kpq9c
 
Category: Catalysis
,
Working Paper
, Title:

Suppressing H2O2 formation in oxygen reduction reaction using Co-Cu composite electrodes

, Authors: Sekhar Biswal, Chinmoy Ranjan
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-sbg4h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High-throughput Nano-DESI Mass Spectrometry Imaging of Biological Tissues Using an Integrated Microfluidic Probe

, Authors: Xiangtang Li, Hang Hu, Ruichuan Yin, Yingju Li, Xiaofei Sun, Sudhansu K. Dey, Julia Laskin
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-78vm2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of three new inhibitor classes against Plasmodium falciparum

, Authors: Sandra Johannsen, Robin M. Gierse, Arne Krüger, Rachel L. Edwards, Vittoria Nanna, Anna Fontana, Di Zhu, Tizina Masini, Lais Pessanha de Carvalho, Mael Poizat, Bart Kieftenbelt, Dana M. Hodge, Sophie Alvarez, Daan Bunt, Kamila Anna Meissner, Edmarcia Elisa de Souza, Melloney Dröge, Bernard van Vliet, Jack de Hartog, Michael C. Hutter, Jana Held, Audrey R. Odom John, Carsten Wrenger, Anna K. H. Hirsch
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-npslc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing recent time-dependent double-hybrid density functionals on doublet-doublet excitations

, Authors: Joshua Van Dijk, Marcos Casanova-Paez, Lars Goerigk
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-xztxl-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Thermodynamic modeling of adsorption at the liquid-solid interface

, Authors: Rajasi Shukre, Shikha Bhaiya, Usman Hamid, Hla Tun, Chau-Chyun Chen
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-gmj61
 
Category: Nanoscience
,
Working Paper
, Title:

High Pressure Induced Formation of Carbon Nanorods from Tetracosane

, Authors: Jiaxu Liang, Christopher P. Ender, Pascal Rohrbeck, Robert Graf, Ingo Lieberwirth, Manfred Wagner, Stefan A. L. Weber, Klaus Müllen, Tanja Weil
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-2g6dl
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Phytochemical and antimicrobial studies of Xylopia aethiopica stem bark extracts

, Authors: Sodeeq Babalola, Adeyemi Gabriel
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-5rs0r
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structural Diversity in Oxoiridates with 1D IrnO3(n+1) Chain Fragments and Flat Bands

, Authors: Shu Guo, Hillary E. Mitchell Warden, R. J. Cava
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-jhn28
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unusual, hierarchically structured composite of sugarcane pulp bagasse biochar loaded with Cu/Ni bimetallic nanoparticles

, Authors: Mengqi Tang, Youssef Snoussi, Arvind Bhakta, Mohamed El Garah, Ahmed Khalil, Souad Ammar, Mohamed Chehimi
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-rh3r6
 
Category: Catalysis
,
Working Paper
, Title:

Deuteron-decoupled singlet NMR in low magnetic fields: Application to the hyperpolarization of succinic acid

, Authors: Laurynas Dagys, Christian Bengs, Gamal A. I. Moustafa, Malcolm H. Levitt
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-k8mks
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-Catalyzed Heteroaromatic C–H Alkylation via Ligand-to-Ligand Hydrogen Transfer

, Authors: Mo Chen, John Montgomery
Version undefined posted 12 April 2022
Posted
Apr 12, 2022
10.26434/chemrxiv-2022-n7s8h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of dimethyl and dimethoxy ring-substituted 2-methoxyethyl phenylcyanoacrylates

, Authors: Sean F. Bobrov, Elizabeth J. Bruce, Kailee J. Buttice, Eduardo Cortes, Fiona M. Cotter, Kathleen M. Fortune, Svetlana Galkina, Nick Goedert, Erin D. Jurgerson, Kelly J. Mcgowen, Maximilian J. Nufer, Esha K. Patel, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-6s7p3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Identification of single amino acid chiral and positional isomers using an electrostatically asymmetric nanopore

, Authors: Jiajun Wang, Jigneshkumar Dahyabhai Prajapati, Fan Gao, Yi-Lun Ying, Ulrich Kleinekathöfer, Mathias Winterhalter, Yi-Tao Long
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-8r9j3
 
Category: Polymer Science
,
Working Paper
, Title:

Development of Poly(2-oxazoline)s and poly(2-oxazine)s based formulation library and estimation of polymer/drug compatibility.

, Authors: Malik Salman Haider, Robert Luxenhofer
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-s8xc3
 
Category: Catalysis
,
Working Paper
, Title:

Prediction of enantioselectivity by monitoring reaction intermediates

, Authors: Roelant Hilgers, Sin Yong Teng, Anamarija Bris, Aleksandr Y. Pereverzev, Paul White, Jeroen Jansen, Jana Roithova
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-0mw6k
 
Category: Analytical Chemistry
,
Review
, Title:

Recent Advances in Biologic Therapeutic N-Glycan Preparation Techniques and Analytical Methods for Facilitating Biomanufacturing Automation

, Authors: Erin Tiwold, Aron Gyorgypal, Shishir Chundawat
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-sdq2g
 
Category: Physical Chemistry
,
Working Paper
, Title:

Brave New Surfactant World Revisited by Thermoalkalophilic Lipases: SDS as a Potential Substrate Analog

, Authors: Mohamed Shehata, Aise Unlu, Javier Iglesias-Fernandez, Silvia Osuna, Ugur Sezerman, Emel Timucin
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-wvp9c
 
Category: Catalysis
,
Working Paper
, Title:

Potential-dependent Pt(111)—water interface: Tackling the challenge of a consistent treatment of electrochemical interfaces

, Authors: Laura Braunwarth, Christoph Jung, Timo Jacob
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-xndvx
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Regioselective Boracarboxylation of α-Substituted Vinyl Arenes

, Authors: Steven W. Knowlden, Brian V. Popp
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-t31fm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Time-resolved Atomistic Imaging and Statistical Analysis of Daptomycin Oligomers with and without Calcium Ion

, Authors: Takayuki Nakamuro, Ko Kamei, Keyi Sun, Jeffrey W. Bode, Koji Harano, Eiichi Nakamura
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-xdkxs-v2
 
Category: Catalysis
,
Working Paper
, Title:

Versatile biogenesis of Silver-Copper nanoparticles over arylated pulp sugarcane bagasse- derived biochar: high catalytic performance

, Authors: Youssef Snoussi, Mohamed M. Chehimi, Souad Ammar, Mohamed El Garah, Ahmed M. Khalil
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-dlxrh
 
Category: Energy
,
Working Paper
, Title:

Severe Slugging Flow Identification from Topological Indicators

, Authors: Simone Casolo
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-ddd4n-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metal-free NH-oxidative addition at phospha-Wittig reagents

, Authors: Fabian Dankert, Jan-Erik Siewert, Florian Weigend, Christian Hering-Junghans
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-w5xvh
 
Category: Materials Chemistry
,
Working Paper
, Title:

Not all aggregates are made the same: Distinct structures of solution aggregates drastically modulate assembly pathways, morphology and electronic properties of conjugated polymers

, Authors: Zhuang Xu, Kyung Sun Park, Justin J. Kwok, Oliver Lin, Bijal B. Patel, Prapti Kafle, Daniel W. Davies, Qian Chen, Ying Diao
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-rz8m6
 
Category: Materials Chemistry
,
Working Paper
, Title:

Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates

, Authors: Arundhati Deshmukh, Niklas Geue, Nadine Bradbury, Timothy Atallah, Chern Chuang, Monica Pengshung, Jianshu Cao, Ellen Sletten, Daniel Neuhauser, Justin Caram
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2021-ql3b7-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Paper-Based Cytometer for the Detection and Enumeration of White Blood Cells According to their Immunophenotype

, Authors: Lara P. Murray, Charles R. Mace
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-w9k29-v2
 
Category: Catalysis
,
Working Paper
, Title:

Increasing Al-pair abundance in SSZ-13 zeolite via zeolite synthesis in the presence of alkaline earth metal hydroxide produces hydro-thermally stable Co-, Cu- and Pd-SSZ-13 materials

, Authors: Konstantin Khivantsev, Miroslaw A. Derewinski, Nicholas R. Jaegers, Daria Boglaienko, Xavier Isidro Pereira Hernandez, Carolyn Pearce, Yong Wang, János Szanyi
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-4hzng-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Structure-Activity Relationships of Antibody-Drug Conjugates: A Systematic Review of Chemistry on the Trastuzumab Scaffold

, Authors: Siddharth Matikonda, Ryan Mclaughlin, Pradeep Shrestha, Carol Lipshultz, Martin Schnermann
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-3z76v
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Expanding the PROTAC Toolbox: Targeted Degradation of the Deubiquitinase USP7 in Cancer

, Authors: Arunima Murgai, Izidor Sosič, Martina Gobec, Patricia Lemnitzer, Matic Proj, Sophie Wittenburg, Michael Gütschow, Jan Krönke, Christian Steinebach
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-9fr99
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Antimicrobial activities of hydrazones with a 2,4-dichloro moiety.

, Authors: Sodeeq Babalola, Nosakhare Igie, Abdullah Idris, Asmau Hamza, Yenken Sanni, Hayatudeen Muhammad, Godwin Erumiseli, Lateef Bakare
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-nzg56
 
Category: Polymer Science
,
Working Paper
, Title:

Redox-triggerable Luciferin-Bioinspired Hydrogels as Injectable and Cell-encapsulating Matrices

, Authors: Minye Jin, Alisa Gläser, Julieta I. Paez
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-s7thf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Multiplex chemical labeling of amino acids for protein footprinting structure assessment

, Authors: Rohit Jain, Nanak Dhillon, Erik Farquhar, Benlian Wang, Xiaolin Li, Janna Kiselar, Mark Chance
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-d62l0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Pretargeted Imaging Beyond the Blood-Brain-Barrier

, Authors: Vladimir Shalgunov, Sara Lopes van den Broek, Ida Vang Andersen, Rocío García Vázquez, Nakul Raval, Mikael Palner, Yuki Mori, Gabriela Schäfer, Hannes Mikula, Natalie Beschorner, Maiken Nedergaard, Stina Syvänen, Matthias Barz, Gitte Moos Knudsen, Umberto Maria Battisti, Matthias Herth
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-gj597-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Facile diazonium modification of pomegranate peel biochar: A stupendous derived relationship between thermal and Raman analyses

, Authors: Ahmed Khalil, Radhia Msaadi, Wafa Sassi, Imen Ghanmi, Rémy Pires, Laurent Michely, Youssef Snoussi, Alexandre Chevillot-Biraud, Stéphanie Lau-Truong, Mohamed CHEHIMI
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2021-bttmz-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

smProdrugs: A repository of small molecule prodrugs

, Authors: Chinmayee Choudhury, Vivek Kumar
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-6xwd7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Self-complementary Dimers Based on Zwitterionic Halogen Bond Donors

, Authors: Raffaella Papagna, Elric Engelage, Hermina Wieske, Mate Erdelyi, Stefan Huber
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-0xf4t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DECIMER - Hand-drawn molecule images dataset

, Authors: Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-6gfch
 
Category: Physical Chemistry
,
Working Paper
, Title:

The influence of coordination mode on the redox properties of copper complexes with Aβ(3-16) and its pyroglutamate counterpart pAβ(3-16)

, Authors: Magdalena Z. Wiloch, Natalia Baran, Martin Jönsson-Niedziółka
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-gzkdm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Minimum Distance Between Two Epitopes in Sandwich Immunoassays for Small Molecules

, Authors: Yuchen Bai, Jie Fei, Weilin Wu, Leina Dou, Minggang Liu, Shibei Shao, Wenbo Yu, Kai Wen, Jianzhong Shen, Zhanhui Wang
Version undefined posted 13 April 2022
Posted
Apr 13, 2022
10.26434/chemrxiv-2022-dptg8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-Selective Synthesis of 2,4,6-Collidinium Salts via Electrooxidative C–H Functionalization

, Authors: Bill Motsch, Sarah Wengryniuk
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-pmrc4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Assessing the Breadth of Adduct Formation between Flavouring Molecules and Carrier Fluids within Electronic Cigarette Liquid Products

, Authors: Grace Gschwend, Caitlin Jenkins, Celine Kelso, Jody Morgan, Alison Jones
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-fffx0
 
Category: Catalysis
,
Working Paper
, Title:

Controlled selectivity through reversible inhibition of the catalyst: Stereodivergent semihydrogenation of alkynes

, Authors: Jie Luo, Yaoyu Liang, Michael Montag, Yael Diskin-Posner, Liat Avram, David Milstein
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-3wt11
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mechanism of Tubulin Oligomers and Single-Rings Disassembly Catastrophe

, Authors: Asaf Shemesh, Avi Ginsburg, Raviv Dharan, Yael Levi-Kalisman, Israel Ringel, Uri Raviv
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-93whb
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Insights on the Lewis Superacid Al(OTeF5)3: Solvent Adducts, Characterization and Properties

, Authors: Kurt F. Hoffmann, Anja Wiesner, Simon Steinhauer, Sebastian Riedel
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-9z6j7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enantioselective Intermolecular Aminofluorination of Alkenes via I(I)/I(III) Catalysis

, Authors: Michael Schäfer, Timo Stünkel, Constantin Daniliuc, Ryan Gilmour
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-jnslk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Static Quasi-Double Emulsions as Programmable Microcrystallizers for Controllable Polymorphic Crystallization

, Authors: Yin Wu, Nankun Xiong, Yanwu Liu, Tengbao Xie, Qiang Zhao, Gang Li
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-f76tr
 
Category: Energy
,
Working Paper
, Title:

Spins at work: probing charging and discharging of organic radical batteries by electron paramagnetic resonance spectroscopy

, Authors: Ilia Kulikov, Naitik A. Panjwani, Anatoliy A. Vereshchagin, Domenik Spallek, Daniil A. Lukianov, Elena A. Alekseeva, Oleg V. Levin, Jan Behrends
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-zctv6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

On the ambiphilic character of phosphanylidenephosphoranes and manipulation of phosphinidenoid reactivity with Lewis acids

, Authors: Fabian Dankert, Malte Fischer, Christian Hering-Junghans
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-drdkg
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

Bio-based Polymers: A Mini Review

, Authors: Xiang Yu
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-1bnrm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

, Authors: Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-prz2r
 
Category: Analytical Chemistry
,
Working Paper
, Title:

On the mechanism of theta capillary nanoelectrospray ionization for the formation of highly charged protein ions directly from native solutions

, Authors: Susannah Brown, Muhammad Zenaidee, Joseph Loo, Rachel Ogorzalek Loo, William Donald
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-lvptc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Automated design of Li+-conducting polymer by quantum-inspired annealing

, Authors: Kan Hatakeyama-Sato, Hiroki Adachi, Momoka Umeki, Takahiro Kashikawa, Koichi Kimura, Kenichi Oyaizu
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-5nm8t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The significance of negativity of the target density in Frozen-Density Embedding Theory based simulations

, Authors: Niccolò Ricardi, Cristina Elizabeth González-Espinoza, Tomasz Adam Wesołowski
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-107gw
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

, Authors: Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth Borrelli, Robert Abel, Richard Friesner, Edward Miller
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-mq9n3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Strategy for Engineering High Photolysis Efficiency of Photocleavable Protecting Groups Through Cation Stabilization

, Authors: Albert M. Schulte, Georgios Alachouzos, Wiktor Szymanski, Ben L. Feringa
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-8078d
 
Category: Catalysis
,
Working Paper
, Title:

The structural evolution of Mo2C and Mo2C/SiO2 under dry reforming of methane conditions: morphology and support effects

, Authors: Alexey Kurlov, Stoian Dragos, Ali Baghi Zadeh, Evgenia Kountoupi, Evgeniya Deeva, Marc Willinger, Paula Abdala, Alexey Fedorov, Christoph Müller
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-0qh5w
 
Category: Organic Chemistry
,
Working Paper
, Title:

Site-Selective, Stereocontrolled Glycosylation Catalyzed by Bis-Thioureas

, Authors: Qiuhan Li, Samuel M. Levi, Corin C. Wagen, Alison E. Wendlandt, Eric N. Jacobsen
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-4wm4t
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Magnetic Exchange Interactions in Binuclear and Tetranuclear Iron (III) Complexes Described by Spin-Flip DFT and Heisenberg Effective Hamiltonians

, Authors: Saikiran Kotaru, Sven Kähler, Maristella Alessio, Anna I. Krylov
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2021-4s6lc-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improving force field accuracy by training against condensed phase mixture properties

, Authors: Simon Boothroyd, Owen Madin, David Mobley, Lee-Ping Wang, John Chodera, Michael Shirts
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2021-gsgr4-v3
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic, Undirected Borylation of Tertiary C–H Bonds in Bicyclo[1.1.1]pentanes and Bicyclo[2.1.1]hexanes

, Authors: Isaac F. Yu, Jenna L. Manske, Alejandro Diéguez-vázquez, Antonio Misale, Alexander E. Pashenko, Sergey V. Ryabukhin, Dmitriy M. Volochnyuk, John F. Hartwig
Version undefined posted 15 April 2022
Posted
Apr 15, 2022
10.26434/chemrxiv-2022-pzs6m
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of ring-disubstituted 2-methoxyethyl phenylcyanoacrylates

, Authors: Imaad Allahrakha, Vikram Bhagavat, Justin Bodner, Deanna M. Briones, Jacqueline C. Calderon, Nadia Quad, Abdul Rafay, Claire M. Sagartz, Sid Sarfaraz, Adam W.T. Steffeck, Sabah M. Sulaiman, Stephanie L. Taiberg, Skyler M. Thompson, Joanna L. Torres, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-kpz6l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of potential anti-COVID-19 drug leads from Medicinal Plants through Virtual High-Throughput Screening

, Authors: Rohoullah Firouzi, Mitra Ashouri
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-zsk04
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechanical Bond Enhanced Lithium Halide Ion-Pair Binding by Halogen Bonding Heteroditopic Rotaxanes

, Authors: Vihanga Munasinghe, Jessica Pancholi, Dilhan Manawadu, Zongyao Zhang, Paul Beer
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-dzpcg
 
Category: Materials Chemistry
,
Working Paper
, Title:

More is different: activating luminescence in aggregate via restriction of inter-molecular motion

, Authors: tu deshuang, Lianrui Hu, Xuhui Bian, Yucui Zhang, Herman H. Y. Sung, KWOK Tsz Kin Ryan, Jacky W. Y. Lam, Ian Duncan WILLIAMS, lei han, Ben Zhong Tang
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-dgm9h
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An Amorphous Teflate Doped Aluminium Chlorofluoride: A Solid Lewis Superacid for the Dehydrofluorination of Fluoroalkanes

, Authors: Thomas Braun, Minh Bui, Kurt Hoffmann, Sebastian Riedel, Christian Heinekamp, Kerstin Scheurell, Gudrun Scholz, Tomasz Stawski, Franziska Emmerling
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-vr6fm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Control of dual emission behaviour of μ-oxo-bridged Si(IV) corrole dimers by substituent bulkiness

, Authors: Kyo Yamagata, Kento Ueta, Akito Nakai, Atsuhiro Osuka, Takayuki Tanaka
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-9s40c
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Metallic to half-metallic transition driven by pressure and anion composition in niobium oxyfluoride

, Authors: Eliza K. Dempsey, James Cumby
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-g4s6z
 
Category: Polymer Science
,
Working Paper
, Title:

Surface Functionalization of Polypropylene Nonwoven Fabric for Introducing Repeatable Controlled Drug Release Property

, Authors: Keita Yamamoto, Haruyasu Asahara, Maiko Moriguchi, Tsuyoshi Inoue
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-j8hjs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Phosphine-Mediated Three-Component Bioconjugation of Amino- and Azidosaccharides in Ionic Liquids

, Authors: Jun Ohata, Yvonne Hall, Chiamaka Uzoewulu, Zeinab Nizam, Seiya Ishizawa, Hisham El-Shaffey
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-k76gn
 
Category: Organic Chemistry
,
Working Paper
, Title:

Facile Generation of Fused Seven-Membered Polycyclic Systems via Ring Expansion and Application to the Total Synthesis of Sesquiterpenoids

, Authors: Zhimin Xing, Bowen Fang, Shangwen Luo, Xingang Xie, Xiaolei wang
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-jm3bv
 
Category: Materials Science
,
Review
, Title:

Sensors and energy harvesting devices applicable on cellulose products – a literature survey

, Authors: Tiffany Abitbol, Dagmawi Belaineh, Valerio Beni, Robert Brooke, Jesper Edberg, Omid Hosseinaei, Karl Håkansson, Yusuf Mulla, Mats Sandberg, Xin Wang
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-x1tl0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Polarizable MD and QM/MM Investigation of Acrylamide-based Leads to Target the Main Protease of SARS-CoV-2

, Authors: Jorge Nochebuena, G. Andrés Cisneros
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-gzk0r
 
Category: Physical Chemistry
,
Working Paper
, Title:

Synthesis and Optical Characterization of a Rhodamine B Spirolactam Dimer

, Authors: Brandy-Fey Stratton, Angelina Pierre, Elizabeth Riser, Nathan Grinalds, Charles Edwards, Anna Wohlwend, Jacob Bauer, Rachel Spera, Lauren Pferdmenges, Kaitlyn Griffith, Brandon Hunter, Petia Bobadova-Parvanova, Cynthia Day, Pamela Lundin, Keir Fogarty
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-f20qv-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Peptidomimetic small-molecule inhibitors of 3CLPro activity and Spike-ACE2 interaction: towards dual-action molecules against Coronavirus infections

, Authors: Filomena Tedesco, Lorenzo Calugi, Elena Lenci, Andrea Trabocchi
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-82s0k
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Chiral Posttranslational Modification to Lysine epsilon-Amino Groups

, Authors: Carlos Moreno–Yruela, Michael Bæk, Fabrizio Monda, Christian Adam Olsen
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-s3xls
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Hybrid, Interpretable Machine Learning for Thermodynamic Property Estimation using Grammar2vec for Molecular Representation

, Authors: Vipul Mann, Karoline Brito, Rafiqul Gani, Venkat Venkatasubramanian
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-wwsw7
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Microporous Poly(arylene ether) Platform for Membrane-Based Gas Separation

, Authors: Sheng Guo, Jing Ying Yeo, Francesco Benedetti, Duha Syar, Timothy Swager, Zachary Smith
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-2496w-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Achieving Diversified Emissive Behaviors of AIE, TADF, RTP, Dual-RTP and Mechanoluminescence from Simple Organic Molecules by Positional Isomerism

, Authors: Yu Xiong, Junyi Gong, Junkai Liu, Deliang Wang, Hongzhuo Wu, Zheng Zhao, Manman Fang, Zhen Li, Dong Wang, Ben Zhong Tang
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-1sq0w
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations

, Authors: Sohag Biswas, Sharma Yamijala, Bryan Wong
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-rckld
 
Category: Physical Chemistry
,
Working Paper
, Title:

Generative Adversarial Neural Networks for Denoising Coherent Multidimensional Spectra

, Authors: Ziareena Al-Mualem, Carlos Baiz
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-kcxf7
 
Category: Nanoscience
,
Working Paper
, Title:

A photonanozyme with light-empowered specific peroxidase-mimicking activity

, Authors: Sili Lin, Wenlong Tan, Pengfei Han, Xu Li, Jinzhao Li, Zhou Nie, Kun Li
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-xp5tj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

First report of q-RASAR modeling towards an approach of easy interpretability and efficient transferability

, Authors: Arkaprava Banerjee, Kunal Roy
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-0qclt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Formation of Keteniminium Salts: Mechanistic Aspects and Substituent Effects

, Authors: Zeynep Aktas, Gamze Tanriver, Pierre Quinodoz, Dylan Dagoneau, Amandine Kolleth, Alexandre Lumbroso, Sarah Sulzer-Mossé, Alain De Mesmaeker, Saron Catak
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-24jhd
 
Category: Materials Science
,
Working Paper
, Title:

Emerging chemical heterogeneities in a commercial 18650 Li-ion battery during early cycling

, Authors: Dorota Matras, Thomas E. Ashton, Hongyang Dong, Marta Mirolo, Isaac Martens, Jakub Drnec, Jawwad A. Darr, Paul D. Quinn, Simon D.M. Jacques, Andrew M. Beale, Antonis Vamvakeros
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-4b442-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Digital chromatography: separating amino acids into spatially discrete containers

, Authors: G Sampath
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-tskhp-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Large Piezoelectric Response in Ferroelectric/Multiferroelectric Metal Oxyhalides MOX2 (M = Ti, V and X = F, Cl and Br) Monolayers

, Authors: Mohammad Noor-A-Alam, Michael Nolan
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-0tdf7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nucleic acid extraction from complex biofluid using toothpick-actuated over-the-counter medical-grade cotton

, Authors: Shrawan Kumar, Anjali Kharb, Aman Vazirani, Rajinder Singh Chauhan, Goutam Pramanik, Mrittika Sengupta, Souradyuti Ghosh
Version undefined posted 18 April 2022
Posted
Apr 18, 2022
10.26434/chemrxiv-2022-v7rmw-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deriving a novel methodology for Nano-BioFETs and analyzing the effect of high-k oxides on the amino-acids sensing application

, Authors: Rakshita Dhar, Naveen Kumar, Cesar Pascual Garcia, Vihar Georgiev
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-hlmxk
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials

, Authors: Seyed Mohamad Moosavi, Balázs Álmos Novotny, Daniele Ongari, Elias Moubarak, Mehrdad Asgari, Özge Kadioglu, Charithea Charalambous, Andres Guerrero, Amir H. Farmahini, Lev Sarkisov, Susana Garcia, Frank Noé, Berend Smit
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-5xt71
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Protobiotic network reproducers are compositional attractors: enhanced probability for life’s origin

, Authors: Amit Kahana, Lior Segev, Doron Lancet
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-nh350
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

, Authors: Helen Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian Mulholland, Marc van der Kamp, David Glowacki
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-w89tc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reaction SPL - extension of a public document markup standard to chemical reactions

, Authors: Gunther Schadow, Yulia Borodina, Victorien Delannée, Wolf-Dietrich Ihlenfeldt, Alexander Godfrey, Marc Nicklaus
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-28pt7-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Inhibitors

, Authors: Shunzhou Wan, Agastya Bhati, David Wright, Ian Wall, Alan Graves, Darren Green, Peter Coveney
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-hrxqs-v2
 
Category: Materials Science
,
Working Paper
, Title:

A straightforward method to quantify the electron-delocalizing ability of pi-conjugated molecules

, Authors: David Bradley, Callum Branley, Martin Peeks
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-lnp1r-v2
 
Category: Catalysis
,
Working Paper
, Title:

Controlling substrate selectivity in cross coupling with light

, Authors: Pradipta Das, Eliot Woods, Jack Ly, Jack Olding, Kayla Presley, Brennan Romanoff, Tod Grusenmeyer, Emily Weiss, Julia Kalow
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2021-8wqv0-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Solution Processable Polytriazoles from Spirocyclic Monomers for Membrane-based Hydrocarbon Separations

, Authors: Nicholas Bruno, Ronita Mathias, Guanghui Zhu, Yun-Ho Ahn, Neel Rangnekar, J.R. Johnson, Scott Hoy, Irene Bechis, Andrew Tarzia, Kim Jelfs, Benjamin McCool, Ryan Lively, MG Finn
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-0g577
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Deciphering the molecular mechanism of substrate-induced assembling of gold nanocube arrays toward accelerated electrocatalytic effect employing heterogeneous diffusion fields confinement

, Authors: Pawel Niedzialkowski, Adrian Koterwa, Adrian Olejnik, Artur Zielinski, Karolina Gornicka, Mateusz Brodowski, Robert Bogdanowicz, Jacek Ryl
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-v4dps-v2
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric synthesis of nortropanes via Rh-catalysed allylic arylation

, Authors: Yan Zhang, F. Wieland Goetzke, Kirsten E. Christensen, Stephen P. Fletcher
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-qfp1d
 
Category: Materials Science
,
Working Paper
, Title:

Contact resistance of carbon-Li𝑥(Ni,Mn,Co)O2 interfaces

, Authors: Jimmy Jiahong Kuo, Stephen Dongmin Kang, William C. Chueh
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-1m2wh
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbonylative Olefin Hydroacylation with Alkyl Halides by Multiphoton Tandem Photoredox Catalysis in Flow

, Authors: Jose Forni, Vir Gandhi, Anastasios Polyzos
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-c3vg6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Data-Driven and Topological Mapping Approach for the A Priori Prediction of Stable Molecular Crystalline Hydrates

, Authors: Richard Hong, Alessandra Mattei, Ahmad Sheikh, Mark Tuckerman
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-qqt4d
 
Category: Catalysis
,
Working Paper
, Title:

Role of Water Structure in Alkaline Water Electrolysis

, Authors: Narayanan Tharangattu Narayanan, Anku Guha, Mihir Sahoo, Khorsed Alam, Krishna Rao D, Prasenjit Sen
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-j2whv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Direct Synthesis of Mesoionic Carbene (MIC) Stabilized Gold Nanoparticles from 1,2,3-Triazolium Salts

, Authors: Alexandre Porcheron, Omar Sadek, Salem Ba Sowid, Nathalie Bridonneau, Laura Hippolyte, Dimitri Mercier, Philippe Marcus, Clément Chauvier, Corinne Chanéac, Louis Fensterbank, François Ribot
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-krbwv-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Endocytosis of coacervates into liposomes

, Authors: Tiemei Lu, Susanne Liese, Ludo Schoenmakers, Christoph Weber, Hiroaki Suzuki, Wilhelm Huck, Evan Spruijt
Version undefined posted 19 April 2022
Posted
Apr 19, 2022
10.26434/chemrxiv-2022-cnz4t
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Reversible vs. standard hydrogen electrode scale in interfacial electrochemistry from a theoretician's atomistic point of view

, Authors: Axel Gross
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-c10wr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanical and corrosion characteristics of 6061-T6 Aluminum alloy samples reinforced with alumina micro and nanoparticles fabricated by Friction Stir Processing

, Authors: Ramin Karami, Mir Ali Asghar Abdollahi
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-5x1w6-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Activity-Based Oxaziridine Platform for Identifying and Developing Covalent Ligands for Functional Allosteric Methionine Sites: Redox-Dependent Inhibition of Cyclin-Dependent Kinase 4

, Authors: Audrey Reeves, Angel Gonzalez-Valero, Patrick Moon, Edward Miller, Katia Coulonval, Steven Crossley, Xiao Xie, Dan He, Patricia Musacchio, Alec Christian, Jeffrey McKenna, Richard Lewis, Eric Fang, Dustin Dovala, Yipin Lu, Lynn McGregor, Markus Schirle, John Tallarico, Pierre Roger, F. Dean Toste, Christopher Chang
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-9p94z
 
Category: Catalysis
,
Working Paper
, Title:

Homogeneous Electrocatalytic Reduction of CO2 by a CrN3O Complex: Electronic Coupling with Redox-Active Terpyridine Fragment Favors Selectivity for CO

, Authors: Amelia Reid, Shelby Hooe, Juan Moreno, Diane Dickie, Charles Machan
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2021-lplvt-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Electronic fluctuation in physiological solutions: Trimethylamine N-oxide and tert-butyl alcohol

, Authors: Nahoko Kuroki, Yukina Uchino, Tamon Funakura, Hirotoshi Mori
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-hj9l4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Silyl formates as hydrosilane surrogates for the transfer hydrosilylation of ketones

, Authors: R. Martin Romero, Neethu Thyagarajan, Nora Hellou, Clément Chauvier, Timothé Godou, Lucile Anthore-Dalion, Thibault Cantat
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-ww7pj-v2
 
Category: Catalysis
,
Working Paper
, Title:

Thiol catalysis of selenosulfide bond cleavage by a triarylphosphine

, Authors: Olga Firstova, Oleg Melnyk, Vincent Diemer
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-9qmlh
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solid-state NMR Reveals Asymmetric ATP hydrolysis in the Multidrug ABC Transporter BmrA

, Authors: Denis Lacabanne, Thomas Wiegand, Margot Di Cesare, Cédric Orelle, Matthias Ernst, Jean-Michel Jault, Beat H. Meier, Anja Böckmann
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-s46dr
 
Category: Catalysis
,
Working Paper
, Title:

Limits to scaling relations between adsorption energies?

, Authors: Sudarshan Vijay, Georg Kastlunger, Karen Chan, Jens Nørskov
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-90jc8
 
Category: Catalysis
,
Working Paper
, Title:

Unusual water-assisted NO adsorption over Pd/FER calcined at high temperatures: The effect of cation migration

, Authors: Inhak Song, Konstantin Khivantsev, Mark Bowden, Yiqing Wu, Yong Wang, Janos Szanyi
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-65067
 
Category: Catalysis
,
Working Paper
, Title:

Aluminum Catalyzed Selective Reduction of Heteroallenes via Hy-droboration: Amide/Thioamide/Selenoamide Bonds Construction and C=X (X= O, S, Se) Bond Activation

, Authors: Nabin Sarkar, Rajata Sahoo, Sharanappa Nembenna
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-141p3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Impact of applicability domains to generative artificial intelligence

, Authors: Maxime Langevin, Christoph Grebner, Stefan Guessregen, Susanne Sauer, Yi Li, Hans Matter, Marc Bianciotto
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-mdhwz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

The crux of time: A meta-analysis of ex vivo whole blood degradation

, Authors: Colin Elliott, Aaron Shafer, Theresa Stotesbury
Version undefined posted 20 April 2022
Posted
Apr 20, 2022
10.26434/chemrxiv-2022-lgslx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Advanced Kinetic Characterization

, Authors: Toyin Omojola
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-gvpxz-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Preprints in chemistry: a research team’s journey

, Authors: Rosaria Ciriminna, Mario Pagliaro
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-rsg01
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of fluoro, iodo, phenoxy, methoxy, and methyl ring-disubstituted 2-methoxyethyl phenylcyanoacrylates

, Authors: Julianne Cappas, Emma Caraus, Sharad Chandra, Jacqueline A. Flores, Emily F. Jorgensen, Spozmai N. Khan, Emilia Kulka, Eiden Lami, Grace A. McGee, Gazmend Sadiku, Rami Sakka, Laith M. Shaban, Mariam Shaikh, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-7gv77
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Magnetic field effects in biology from the perspective of the radical pair mechanism

, Authors: Hadi ZADEH-HAGHIGHI, Christoph Simon
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-brd31
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Identical Spin Multi-State Reactivity Towards C-H Bond Activation in High-valent Fe/Mn-Oxo/Hydroxo Species

, Authors: Gopalan Rajaraman, Asmita Sen, Abinash SWAIN, Bhawana Pandey, Azaj Ansari
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-2sqgf
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stimuli-responsive Enaminitrile Molecular Switches as Tunable AIEgens Covering the Chromaticity Space and Acting as Vapor Sensors

, Authors: Yansong Ren, Alexander Kravchenko, Sheng Xie, Erik Svensson Grape, Zhen Yang, A. Ken Inge, Mingdi Yan, Olof Ramstrom
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-qnd0w
 
Category: Materials Science
,
Working Paper
, Title:

Singlet fission as a polarized spin generator for biological nuclear hyperpolarization

, Authors: Yusuke Kawashima, Tomoyuki Hamachi, Akio Yamauchi, Koki Nishimura, Yuma Nakashima, Saiya Fujiwara, Nobuo Kimizuka, Tomohiro Ryu, Tetsu Tamura, Masaki Saigo, Ken Onda, Shunsuke Sato, Yasuhiro Kobori, Kenichiro Tateishi, Tomohiro Uesaka, Go Watanabe, Kiyoshi Miyata, Nobuhiro Yanai
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-r4636
 
Category: Materials Science
,
Working Paper
, Title:

Machine Learning Guided Graphdiyne based Nanozyme Discovery

, Authors: Yujie Jiang, Yixin Yu, Chaohui Zhang, Wenbo Feng, Shen Liu, Zhiling Zhu, Ning Sui
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-4ldc6
 
Category: Energy
,
Review
, Title:

Materials Research Directions Towards a Green Hydrogen Economy: A Review

, Authors: Zachary Baum, Leilani Lotti Diaz, Tatyana Konovalova, Qiongqiong Zhou
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-8lxxs
 
Category: Materials Chemistry
,
Working Paper
, Title:

Grouped representation of interatomic distances as a similarity measure for crystal structures

, Authors: Ruizhi Zhang, Sohan Seth, James Cumby
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-9m4jh
 
Category: Catalysis
,
Working Paper
, Title:

Selective hydrodeoxygenation of lignin-derived phenols to aromatics catalyzed by Nb2O5-supported iridium

, Authors: Gabriel Jeantelot, Simen P. Følkner, Johanna I. S. Manegold, Morten G. Ingebrigtsen, Vidar R. Jensen, Erwan Le Roux
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-hmbjr
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

Approaches for enhancing the analysis of chemical space for drug discovery

, Authors: Fernanda I. Saldívar-González, José L. Medina-Franco
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-cn7qr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dipolar Heteronuclear Correlation Solid-State NMR Experiments Between Half-Integer Quadrupolar Nuclei: The Case of 11B-17O

, Authors: Rick Dorn, Alexander Paterson, Ivan Hung, Peter Gor'kov, Austin Thompson, Aaron Sadow, Zhehong Gan, Aaron Rossini
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-srqt9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tetrahydroxydiboron-Mediated Palladium-Catalyzed Deoxygenative Transfer Hydrogenation of Aryl Ketones

, Authors: William Spaller, Jennifer Lu, Benjamin Stokes
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-rptlh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Phase-field modelling of molecular dynamics

, Authors: Kairi Masuda
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-mh3rr
 
Category: Materials Science
,
Working Paper
, Title:

Extreme Extensibility in Physically Crosslinked Nanocomposite Hydrogels Leveraging Dynamic Polymer-Nanoparticle Interactions

, Authors: Abigail K. Grosskopf, Joseph L. Mann, Julie Baillet, Hector Lopez Hernandez, Anton A. A. Autzen, Anthony C. Yu, Eric A. Appel
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-t1q59
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Making Cytometry of Reaction Rate Constant (CRRC) Applicable to Motile Cells

, Authors: Robel Yosief, Giammarco Nebbioso, Vasilij Koshkin, Yumin Qiu, Chun Peng, Vadim Elisseev, Sergey Krylov
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-gtgzf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quick and Efficient Quantitative Predictions of Androgen Receptor Binding Affinity for Screening Endocrine Disruptor Chemicals Using 2D-QSAR and Chemical Read-Across

, Authors: Arkaprava Banerjee, Priyanka De, Vinay Kumar, Supratik Kar, Kunal Roy
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-gcrjg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Shapeshifting Antibiotics: Bullvalene Linked Vancomycin Dimers are Effective Against Multidrug-Resistant Gram-Positive Bacteria

, Authors: Alessandra Ottonello, Jessica A. Wyllie, Oussama Yahiaoui, Ewan Murray, Paul Williams, Jani R. Bolla, Carol V. Robinson, Thomas Fallon, Tatiana P. Soares da Costa, John E. Moses
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-h2pds
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unified Synthesis of Multiply Arylated Alkanes by Catalytic Deoxygenative Transformation of Diarylketones

, Authors: Miki B Kurosawa, Kenta Kato, Kei Muto, Junichiro Yamaguchi
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-h1860
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of a short ACE2-derived stapled peptide targeting the SARS-CoV-2 Spike protein

, Authors: Lorenzo Calugi, Giulia Sautariello, Elena Lenci, Andrea Trabocchi
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-xpqfh
 
Category: Organic Chemistry
,
Working Paper
, Title:

S,O-Ligand Promoted meta-C–H Arylation of Anisole Derivatives via Palladium/Norbornene Catalysis

, Authors: Verena Sukowski, Manuela van Borselen, Simon Mathew, M. Ángeles Fernández-Ibáñez
Version undefined posted 21 April 2022
Posted
Apr 21, 2022
10.26434/chemrxiv-2022-qvrl4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Detection and correction of delocalization errors for electron- and hole-polarons using density-corrected DFT

, Authors: Bhaskar Rana, Marc Coons, John Herbert
Version undefined posted 22 April 2022
Posted
Apr 22, 2022
10.26434/chemrxiv-2022-sdm9c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Controlled Formation of Emissive Gold Nanoclusters with a Synthetic Self-Assembled Protein Toroid

, Authors: David Bouzada, Ester Polo, Elena López, Yolanda Pérez, Miguel Vázquez López, Aitziber Lopez Cortajarena, Ignacio Alfonso, Pablo del Pino, M. Eugenio Vázquez
Version undefined posted 22 April 2022
Posted
Apr 22, 2022
10.26434/chemrxiv-2022-c5lx8-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and hyperpolarization of 13C and 2H labeled vinyl pyruvate and pyruvate

, Authors: Rainer Herges, Arne Brahms, Andrey Pravdivtsev, Tim Stamp, Frowin Ellermann, Frank Sönnichsen, Jan-Bernd Hövener
Version undefined posted 22 April 2022
Posted
Apr 22, 2022
10.26434/chemrxiv-2022-xttst
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Hydrogen evolution mitigation in iron-chromium redox flow batteries via electrochemical purification of the electrolyte

, Authors: Charles Wan, Kara Rodby, Mike Perry, Yet-Ming Chiang, Fikile Brushett
Version undefined posted 22 April 2022
Posted
Apr 22, 2022
10.26434/chemrxiv-2022-vbtk8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Bioinspired Asymmetric Total Synthesis of Emeriones A–C

, Authors: Sven Jänner, Daniel Isak, Yuli Li, K. N. Houk, Aubry Miller
Version undefined posted 22 April 2022
Posted
Apr 22, 2022
10.26434/chemrxiv-2022-nqn0t-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

An aerial field trial of methane detection technologies at oil and gas production sites

, Authors: Shannon Stokes, Erin Tullos, Linley Morris, Felipe J. Cardoso-Saldaña, Mackenzie Smith, Stephen Conley, Brendan Smith, David T. Allen
Version undefined posted 22 April 2022
Posted
Apr 22, 2022
10.26434/chemrxiv-2022-g2mjt-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

In silico drug repurposing of anticancer drug 5-FU and analogues against SARS-CoV-2 main protease: molecular docking, pharmacokinetics and chemical reactivity

, Authors: Aristote Matondo, Washington Dendera, Bienfait K. Isamura, Koto-te-Nyiwa Ngbolua, Hilaire V.S. Mambo, Mayaliwa Muzomwe, Virima Mudogo
Version undefined posted 22 April 2022
Posted
Apr 22, 2022
10.26434/chemrxiv-2021-gk1gt-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Entanglement of electrons and nuclei during ultrafast excitation: A most compact representation of the molecular wave function

, Authors: Francoise Remacle, Martin Blavier, Natalia Gelfand, Raphael D. Levine
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-81pdc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reductive anti-dimagnesiation and dialumination of alkynes: Synthesis and reactions of trans-1,2-dimetalloalkenes

, Authors: Fumiya Takahashi, Takashi Kurogi, Hideki Yorimitsu
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-h72gz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Link-INVENT: Generative Linker Design with Reinforcement Learning

, Authors: Jeff Guo, Franziska Knuth, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-qkx9f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modification of the Basic Dilution Equation for the Programming of Serial Dilutions

, Authors: Babu Bassa, Rao Uppu
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2021-lrqnx-v2
 
Category: Catalysis
,
Working Paper
, Title:

Revising Message Passing Graph Neural Networks for Catalyst Design

, Authors: Ruslan Lukin, Maxim Faleev, Rostislav Grigorev
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-jgd2t
 
Category: Catalysis
,
Working Paper
, Title:

Highly Diastereo- and Branched-Selective Rearrangement of Substituted N-Alloc-N-Allyl Ynamides via Pd-Auto-Tandem Catalysis

, Authors: Matthew Cook, Oliver Jackson, Ksenia Stankevich
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-wxqb2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoactivated Formal [3 + 2] Cycloaddition of N-Aryl Cycloprop-ylamines

, Authors: Louis Barriault, Montserrat Zidan
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-tq6zk
 
Category: Physical Chemistry
,
Working Paper
, Title:

Highly Conducting Single-Molecule Topological Insulators Based on Mono- and Di-Radical Cations

, Authors: Liang Li, Jonathan Low, Jan Wilhelm, Guanming Liao, Suman Gunasekaran, Claudia Prindle, Rachel Starr, Dorothea Golze, Colin Nuckolls, Michael Steigerwald, Ferdinand Evers, Luis Campos, Xiaodong Yin, Latha Venkataraman
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-qz9xr
 
Category: Catalysis
,
Working Paper
, Title:

Investigation of the structure of atomically dispersed NiNx sites in Ni, N-doped carbon electrocatalysts by 61Ni Mössbauer Spectroscopy and Simulations

, Authors: David M. Koshy, Md Delowar Hossain, Ryo MASUDA, Yoshitaka Yoda, Leland B. Gee, Kabir Abiose, Huaxin Gong, Ryan C. Davis, Makoto Seto, Alessandro Gallo, Christopher Hahn, Michal Bajdich, Zhenan Bao, Thomas Jaramillo
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-hz7wc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Polyester-Tethered Near-Infrared Fluorophores Confined in Colloidal Nanoparticles: Tunable Excitonic Coupling and Biomedical Applications

, Authors: Mingfeng Wang, Cangjie Yang, Wei Zhang, Xin Pang, Fan Xiao, Sandeep Kumar Kalva, Yipeng Zhang, Manojit Pramanik, Leilei Tian, Gang Liu
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-8s68d
 
Category: Materials Chemistry
,
Working Paper
, Title:

Extracting Structural Motifs from Pair Distribution Function Data of Nanostructures using Explainable Machine Learning

, Authors: Andy S. Anker, Emil T. S. Kjær, Mikkel Juelsholt, Troels Lindahl Christiansen, Susanne Linn Skjærvø, Mads Ry Vogel Jørgensen, Innokenty Kantor, Daniel Risskov Sørensen, Simon J. L. Billinge, Raghavendra Selvan, Kirsten Marie Ørnsbjerg Jensen
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-v1vfx
 
Category: Catalysis
,
Working Paper
, Title:

In-Liquid Plasma Modified Nickel Foam: NiOOH/NiFeOOH Active Site Multiplication for Electrocatalytic Alcohol, Aldehyde, and Water Oxidation

, Authors: J. Niklas Hausmann, Pramod V. Menezes, Gonela Vijaykumar, Konstantin Laun, Thomas Diemant, Ingo Zebger, Timo Jacob, Matthias Driess, Prashanth W. Menezes
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-kxkt3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Lipid Isobaric Mass Tags via Aziridination for Probing Isomeric Structures and Accurate Quantification

, Authors: Tingyuan Yang, Shuli Tang, Syuan-Ting Kuo, Dallas Freitas, Madison Edwards, Xin Yan
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-f3n93
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diversity Oriented Clicking: Synthesis of beta-Substituted Alkenyl Sulfonyl Fluorides as Covalent Human Neutrophil Elastase Inhibitors

, Authors: Yunfei Cheng, Gencheng Li, Christopher J. Smedley, Marie-Claire Giel, Seiya Kitamura, Jordan L. Woehl, Giulia Bianco, Stefano Forli, Joshua A. Homer, John R. Cappiello, Dennis W. Wolan, John E. Moses, K. Barry Sharpless
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-4dc71
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

N-Aryl-2-iso-butylmercaptoacetamides: the discovery of highly potent and selective inhibitors of Pseudomonas aeruginosa virulence factor LasB and Clostridium histolyticum virulence factor ColH

, Authors: Katrin Voos, Samir Yahiaoui, Jelena Konstantinović, Esther Schönauer, Alaa Alhayek, Asfandyar Sikandar, Khadidja Si Chaib, Tizian Ramspoth, Katharina Rox, Jörg Haupenthal, Jesko Köhnke, Hans Brandstetter, Christian Ducho, Anna Hirsch
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-fjrqr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Permutation-Invariant-Polynomial Neural-Network-based Δ-Machine Learn-ing Approach: A Case for the HO2 Self-reaction and its Dynamics Study

, Authors: Yang Liu, Jun Li
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-q929g-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Impacts of orthophosphate-polyphosphate blends on the dissolution and transformation of lead (II) carbonate

, Authors: Javier Locsin, Benjamin F. Trueman, Evelyne Doré, Aaron Bleasedale-Pollowy, Graham A. Gagnon
Version undefined posted 25 April 2022
Posted
Apr 25, 2022
10.26434/chemrxiv-2022-2g0j3-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of halogen ring-disubstituted 2-methoxyethyl phenylcyanoacrylates

, Authors: Ehab Abdelhamid, Hussein Abourahma, Julia K. Bellino, Joshua S.M. Bowser, Lourdes De Anda, Richard E. DeMaria, Erika M. Galeczka, Madeline B. Martin, Abdulrafey Nasir, Alexis A. Pawlak, Ashley Pezza, Rachel I. Quade, Anna B. Schell, Valerie Tafoya, Bhavi D. Vashi, Sabah I. Vikaruddin, Sophia L. Zygowski, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-kkj1w
 
Category: Catalysis
,
Working Paper
, Title:

A Sterically Tuned Directing Auxiliary Promotes Catalytic 1,2-Carbofluorination of Alkenyl Carbonyl Compounds

, Authors: Zhonglin Liu, Lucas Oxtoby, Zi-Qi Li, Nana Kim, Geraint Davies, Keary Engle
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-t2zb4
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

CelloZIFPaper: Cellulose-ZIF Hybrid Paper for Heavy Metal Removal and Electrochemical Sensing

, Authors: Hani Nasser Abdelhamid, Dimitrios Georgouvelas, Ulrica Edlund, Aji Mathew
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-gwdxf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Capturing the recognition dynamics of para-sulfonato- calix[4]arenes by cytochrome c: towards a quantitative free energy assessment

, Authors: Alessio Bartocci, Gilberto Pereira, Marco Cecchini, Elise Dumont
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-548f4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Unexpected isomerization of oxetane-carboxylic acids

, Authors: Bohdan Chalyk, Anastasiia Grynyova, Kateryna Filimonova, Tymofii Rudenko, Dmitry Dibchak, Pavel Mykhailiuk
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-mn3h3
 
Category: Physical Chemistry
,
Working Paper
, Title:

SpeedMixing: Rapid Synthesis and Discovery of Model Pharmaceutical Cocrystals without Milling or Grinding Media

, Authors: Yong Teoh, Ghada Ayoub, Igor Huskic, Hatem Titi, Christopher Nickels, Brad Herrmann, Tomislav Friscic
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-dgdfr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Stereospecific Cyclizations of Homoallylic Silanols

, Authors: SHYAM SATHYAMOORTHI, Anand Shinde, Ranjeet Dhokale, Joel Mague
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-3wcj0-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Site-selective ion intercalation controls spectral response in electrochromic hexagonal tungsten oxide nanocrystals

, Authors: Benjamin Zydlewski, Hsin-Che Lu, Hugo Celio, Delia Milliron
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-dbplk-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Impact of Nanoparticle Size and Surface Chemistry on Peptoid Self-Assembly

, Authors: Madison Monahan, Micaela Homer, Shuai Zhang, Renyu Zheng, Chun-Long Chen, James DeYoreo, Brandi Cossairt
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-x30vr-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

, Authors: Lane Votapka, Andrew Stokely, Anupam Ojha, Rommie Amaro
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2021-pplfs-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric syntheses of (+)- and (–)-collybolide enable reevaluation of kappa-opioid receptor agonism

, Authors: Sophia Shevick, Stephan Freeman, Guanghu Tong, Robin Russo, Laura Bohn, Ryan Shenvi
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2021-rtxqf-v3
 
Category: Physical Chemistry
,
Review
, Title:

Optical manipulation in conjunction with photochemical/photothermal responses of materials

, Authors: Kenji Setoura, Syoji Ito
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-whnbj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nickel-catalyzed 1,4-rearrangement of an aryl Group in aryl N-benzylimidates via C–O and C–H bond cleavage

, Authors: Satoshi Ogawa, Mamoru Tobisu
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-rf4s5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Renewed «Isoxazoline Route» for the Synthesis of Densely Functionalized Ketones

, Authors: Pavel Ushakov, Sema Ioffe, Alexey Sukhorukov
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-zxtfw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Decarbonylative Reductive Coupling of Aromatic Esters by Nickel and Palladium Catalyst

, Authors: Yunfei Peng, Ryota Isshiki, Kei Muto, Junichiro Yamaguchi
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-s0sxl
 
Category: Catalysis
,
Working Paper
, Title:

Directed Evolution of Flavin-Dependent Halogenases for Atroposelective Halogenation of 3-Aryl-4(3H)-quinazolinones via Kinetic or Dynamic Kinetic Resolution

, Authors: Harrison M. Snodgrass, Dibyendu Mondal, Jared Lewis
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-b3n3j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Benchmark of Density Functional Theory Methods for the Study of Organic Polysulfides

, Authors: Jyoti Sharma, Pier Alexandre Champagne
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-r7fgp
 
Category: Nanoscience
,
Working Paper
, Title:

State Filling and Stimulated Emission by Colloidal InP/ZnSe Core/Shell Quantum Dots

, Authors: Filipe Sousa Velosa, Hannes Van Avermaet, Pieter Schiettecatte, Leila Mingabudinova, Pieter Geiregat, Zeger Hens
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-6mxrv
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Teaching undergraduate physical chemistry lab with kinetic analysis of COVID-19 in the United States

, Authors: Dylan Smith, Kristin Lauro, Dymond Kelly, Joel Fish, Emma Lintelman, David McEwen, Corrin Smith, Max Stecz, Tharushi Ambagaspitiya, Jixin Chen
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-3jv2h
 
Category: Organic Chemistry
,
Working Paper
, Title:

Driving Aspirational Process Mass Intensity Using SMART-PMI and Innovative Chemistry

, Authors: Edward Sherer, Ansuman Bagchi, Birgit Kosjek, Kevin Maloney, Zhengwei Peng, Sandra Robaire, Robert Sheridan, Essam Metwally, Louis-Charles Campeau
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2021-1tn9k-v2
 
Category: Catalysis
,
Working Paper
, Title:

Enzyme-like reactivity for increasing selectivity in CO2 electrochemical reduction

, Authors: Adarsh Koovakattil Surendran, Guilherme L. Tripodi, Eva Pluharova, Aleksandr Y. Pereverzev, Jeroen P. J. Bruekers, Johannes A. A. W. Elemans, Evert Jan Meijer, Jana Roithova
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-0dkm2
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Iodide-mediated Anodic Amide Coupling

, Authors: Luca Grossmann, Vera Beier, Lea Duttenhofer, Laura Lennartz, Till Opatz
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-rbcm3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Temporal stimulus patterns drive differentiation of a synthetic coacervate

, Authors: Ryou Kubota, Shogo Torigoe, Itaru Hamachi
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-bp028
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Wastewater-Based Epidemiology for monitoring community derived antimicrobials and resistance genes: a one-year longitudinal study

, Authors: Natalie Sims, Andrew Kannan, Elizabeth Holton, Kishore Jagadeesan, Leonardos Mageiros, Richard Standerwick, Tim Craft, Ruth Barden, Edward Feil, Barbara Kasprzyk-Hordern
Version undefined posted 26 April 2022
Posted
Apr 26, 2022
10.26434/chemrxiv-2022-7cl0h
 
Category: Physical Chemistry
,
Working Paper
, Title:

A consistent picture of phosphate–divalent cation binding from models with implicit and explicit electronic polarization

, Authors: Julie Puyo, Marie Juillé, Jérôme Hénin, Carine Clavaguéra, Elise Duboué-Dijon
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-cjqqb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Symmetry-Driven Total Synthesis of Myrioneurinol

, Authors: Jake M. Aquilina, Myles W. Smith
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-4bf85
 
Category: Materials Chemistry
,
Working Paper
, Title:

Co-Immobilization of Enzymes and Aptamers to create Self-Regenerating Ultrafiltration Membranes for Toxin Removal

, Authors: Misael A. Romero-Reyes, Kristen Patterson, Jennifer Heemstra
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-hf3gd
 
Category: Physical Chemistry
,
Working Paper
, Title:

Conical shape fluctuations determine the rate of ion-evaporation and the emitted cluster-size distribution from multiple-charged droplets

, Authors: Victor Kwan, Styliani Consta
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-20m2q-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Glycidyl Silanes Enable Regioselective Hydrosilylation of Internal Propargyl Alcohols and Direct Transformation into Activated Silanes for Further Chemical Transformation

, Authors: Akihiro Sugawara, Soya Koremura, Yusuke Sasano, Haruhisa Kikuchi
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-3dsm2-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Halide Perovskites as Disposable Epitaxial Templates for the Phase-Selective Synthesis of Lead Sulfochloride Nanocrystals

, Authors: Stefano Toso, Muhammad Imran, Enrico Mugnaioli, Anna Moliterni, Rocco Caliandro, Nadine J. Schrenker, Andrea Pianetti, Juliette Zito, Francesco Zaccaria, Ye Wu, Mauro Gemmi, Cinzia Giannini, Sergio Brovelli, Ivan Infante, Sara Bals, Liberato Manna
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-h2g6d
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification and Utilization of a Chemical Probe to Interrogate the Roles of PIKfyve in the Lifecycle of β-Coronaviruses

, Authors: David H. Drewry, Frances M. Potjewyd, Jeffrey L. Smith, Rebekah J. Dickmander, Armin Bayati, Stefanie Howell, Sharon A. Taft-Benz, Mohammad Anwar Hossain, Mark T. Heise, Peter S. McPherson, Nathaniel J. Moorman, Alison D. Axtman
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-bj274
 
Category: Materials Chemistry
,
Working Paper
, Title:

Microcrystals as amplifiers to learn about the facet- and point de-fect-dependent lability and stabilization of hybrid perovskite semi-conductors against humidity and light

, Authors: Ulrich Bahnmüller, Yasar Krysiak, Sonja Locmelis, Sebastian Polarz
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-gq8vj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Umbrella Sampling Simulations Simultaneously Measure Switch Peptide Binding and Hydrophobic Patch Opening Free Energies in Cardiac Troponin

, Authors: Austin Cool, Steffen Lindert
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-xglq9
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of novel hydroxy, methyl and methoxy ring-trisubstituted phenylcyanoacrylates

, Authors: Mariah A. Byk, Althia J. Coyoc, Mariah S. Flowers, Werhawet Gebremeskel, Bogdan Gontar, Jose Gonzalez Jr, Patrick J. Hartrich, Anna C. Howell, Sara M. Rocus, William S. Schjerven, Gregory B Kharas
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-cwdm2
 
Category: Energy
,
Working Paper
, Title:

Gas impurity in calcination atmosphere governing electrochemical properties of LiNi0.8Mn0.1Co0.1O2 cathode material for lithium ion batteries

, Authors: Sanghoon Kim, Ronghui Wang, Guillaume de Verthamon, Francis Briand, Laurent Prost
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-1xt5m
 
Category: Organic Chemistry
,
Working Paper
, Title:

The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: cata-condensed Polybenzenoid Hydrocarbons

, Authors: Alexandra Wahab, Lara Pfuderer, Eno Paenurk, Renana Gershoni-Poranne
Version undefined posted 27 April 2022
Posted
Apr 27, 2022
10.26434/chemrxiv-2022-2l1m9
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Stochastic ice nucleation governs the freezing process of biopharmaceuticals in vials

, Authors: Leif-Thore Deck, David Richard Ochsenbein, Marco Mazzotti
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-gnwhf
 
Category: Materials Science
,
Working Paper
, Title:

Homoepitaxial Diamond Grown in a Liquid Metal Solvent

, Authors: Yan Gong, Da Luo, Myeonggi Choe, Chohee Hyun, Chunhui Wang, Meihui Wang, Kyung Seong Won, Tae Joo Shin, Zonghoon Lee, Da Zhan, Rodney Ruoff
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-q8ppf
 
Category: Physical Chemistry
,
Working Paper
, Title:

Understanding the effect of an amorphous surface on the ultrafast dynamics of a heterogeneous photoinduced reaction: CD3I photoinduced reaction on amorphous cerium oxide films

, Authors: Md Afjal Khan Pathan, Aakash Gupta, Mihai E. Vaida
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-7m5vp
 
Category: Materials Science
,
Working Paper
, Title:

Liquid Crystal-Templated Porous Microparticles via Photopolymerisation of Temperature-Induced Droplets in a Binary Liquid Mixture

, Authors: Mehzabin Patel, Alberto Alvarez-Fernandez, Maximiliano Jara Fornerod, Anand Pallipurath Radhakrishnan, Alaric Taylor, Sing Teng Chua, Silvia Vignolini, Benjamin Schmidt-Hansberg, Alexander Iles, Stefan Guldin
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-fqvpf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Hanging-droplet sample preparation improves sensitivity of spatial proteomics

, Authors: Yumi Kwon, Paul Piehowski, Rui Zhao, Ryan Sontag, Ronald Moore, Kristin Burnum-Johnson, Richard Smith, Weijun Qian, Ryan Kelly, Ying Zhu
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-34klf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Investigation of the dissipative properties of Au-Ag nanostructures through Electron Energy Loss Spectroscopy

, Authors: Subham Kumar Saha, Pritha Mondal, Samartha A. Channagiri, Rekha Mahadevu, Navyashree Vasudeva, Pavithra Bellare, N. Ravishankar, Anshu Pandey
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-m7lb4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Simulation of energy-resolved mass spectrometry distributions from surface-induced dissociation

, Authors: Justin Seffernick, SM Bargeen Turzo, Sophie Harvey, Yongseok Kim, Árpád Somogyi, Shir Marciano, Vicki Wysocki, Steffen Lindert
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-75cjp
 
Category: Catalysis
,
Working Paper
, Title:

Ni-Catalyzed Enantioselective Dialkyl Carbinol Synthesis via Decarboxylative Cross Coupling: Development, Scope, and Applications

, Authors: yang gao, benxiang zhang, laura levy, haijun zhang, chi he, phil baran
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-xlddl
 
Category: Catalysis
,
Working Paper
, Title:

Exchange Coupling Determines Metal-Dependent Efficiency for Iron- and Cobalt-Catalyzed Photochemical CO2 Reduction

, Authors: Patricia De La Torre, Jeffrey Derrick, Andrew Snider, Peter Smith, Matthias Loipersberger, Martin Head-Gordon, Christopher Chang
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-hss5f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Therapeutic Potency of Mono and Diprenylated Acetophenone: A Case Study of in-vivo Antimalarial Evaluation

, Authors: Sodeeq Babalola, Hayatudeen Muhammad, Abdullah Idris, Asmau Hamza, Nosa Igie, Isaiah Odeyemi, Aliyu Musa, Amina Olorukooba
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-8zl4x
 
Category: Polymer Science
,
Working Paper
, Title:

Impact of Polymer Rigidity on Thermoresponsive Luminescence and Electron Spin Resonance of Polyester-Tethered Single Radicals

, Authors: Liman Hou, Hongxue Xu, Xuanyu Zhang, Rui Chen, Zhaoyu Zhang, Mingfeng Wang
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-b8xj8
 
Category: Polymer Science
,
Working Paper
, Title:

DNA Sequence and Length Dictate the Assembly of Nucleic Acid Block Copolymers

, Authors: Felix Rizzuto, Michael Dore, Muhammad Ghufran Rafique, Xin Luo, Hanadi Sleiman
Version undefined posted 28 April 2022
Posted
Apr 28, 2022
10.26434/chemrxiv-2022-1r7rm
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and styrene copolymerization of halogen ring-trisubstituted 2-methoxyethyl phenylcyanoacrylates

, Authors: Zipporah Y. Kaffey, Tyler J. McKenna, Angelina B. Moore, Abigail T. Noble, Simoni Patel, Ana S. Rivera, Joshua Sapinsley, Elena G. Sasso, Paige Sevald, Kay A.K. Smith, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-qc76k
 
Category: Organic Chemistry
,
Working Paper
, Title:

Fluoro-bicyclo[1.1.1]pentanes

, Authors: Roman Bychek, Pavel Mykhailiuk
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-8b85l
 
Category: Energy
,
Working Paper
, Title:

Degradation of quinone-based flow battery electrolytes: Effect of functional groups on the reaction mechanism

, Authors: Surajit Nandi, Leonardo Evaristo de Sousa, Tejs Vegge, Piotr de Silva
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-f8j3l
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SARS-Cov-2 Delta Variant Decreases Nanobody Binding and ACE2 Blocking Effectivity

, Authors: Mert Golcuk, Aysima Hacisuleyman, Sema Zeynep Yilmaz, Elhan Taka, Ahmet Yildiz, Mert Gur
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2021-r2q6z-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Integrated multi-material portable 3D-printed platform for electrochemical detection of dopamine and glucose.

, Authors: Roger Domingo-Roca, Alexander R. Macdonald, Stuart Hannah, Damion K. Corrigan
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-2fz82
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Versatile DIY Route for Incorporation of a Wide Range of Electrode Materials into Rotating Ring Disk Electrodes

, Authors: Joshua Tully, Zhaoyan Zhang, Irina Terrero Rodríguez, Lee Butcher, Julie Macpherson
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-x5wgq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Free Metallophosphines: Extremely Electron-Rich Phosphorus Superbases that are Electronically and Sterically Tunable

, Authors: Rui Wei, Shaoying Ju, Liu Leo Liu
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-kzvcj-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of -Tosyloxylated gem-Difluoroalkanes via Elusive [2,3]-Sulfonyloxy Migration

, Authors: Honggen Wang, Fang-Hai Tu, Yi Wang, Zhan Li, Shuang Yang, Yin Li, Dong-Hang Tan, Qingjiang Li, Hui Gao
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2021-xl67g-v3
 
Category: Catalysis
,
Working Paper
, Title:

Hydrogen Bonding Effect on the Oxygen Binding and Activa-tion in Cobalt(III)-peroxo Complexes

, Authors: Rob Bakker, Abhinav Bairagi, Guilherme L. Tripodi, Aleksandr Y. Pereverzev, Jana Roithova
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-f0rvl
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Fluorescence-based Measurement of the Lewis Acidities of Lanthanide Triflates in Solution

, Authors: Paul Demay-Drouhard, Joshua Gaffen, Christopher Caputo, Thomas Baumgartner
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-zprf5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations

, Authors: Sigbjørn L. Bore, Pablo M. Piaggi, Roberto Car, Francesco Paesani
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-30cdf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The importance of a charge transfer descriptor for the screening of electrocatalysts at the example of CO2 reduction.

, Authors: Stefan Ringe
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-hvf9g
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ligand Fluorination to Mitigate the Raman Relaxation of Dy(III) Single-Molecule Magnets: A Combined Terahertz, Far-IR and Vibronic Barrier Model Study

, Authors: Yan Ma, Yuan-Qi Zhai, Qian-Cheng Luo, You-Song Ding, Yan-Zhen Zheng
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-t74fg
 
Category: Organic Chemistry
,
Working Paper
, Title:

IUPAC Specification for the FAIR Management of Spectroscopic Data in Chemistry (IUPAC FAIRSpec) - Guiding Principles

, Authors: Robert Hanson, Damien Jeannerat, Mark Archibald, Ian Bruno, Stuart Chalk, Antony Davies, Robert Lancashire, Jeffrey Lang, Henry Rzepa
Version undefined posted 29 April 2022
Posted
Apr 29, 2022
10.26434/chemrxiv-2022-t783k
 
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