Skip to main content Accessibility information
We use cookies to distinguish you from other users and to provide you with a better experience on our websites. Close this message to accept cookies or find out how to manage your cookie settings. Learn more about our Privacy Notice... [opens in a new tab]
Cambridge Open Engage home
What is Cambridge Open Engage?
ChemRxiv Home
How to Submit
Browse
About
News [opens in a new tab]

Archive May 2021

2023
Jan
Feb
Mar
Apr
May
Jun
Jul
Aug
Sep
Oct
Nov
Dec
Category: Catalysis
,
Working Paper
, Title:

The Role of Structural Flexibility in Plasmon-Driven Coupling Reactions: Kinetic Limitations in the Dimerization of Nitro-Benzenes

, Authors: Wouter Koopman, Evgenii Titov, Radwan Mohamed Sarhan, Tina Gaebel, Robin Schürmann, Amr Mostafa, Sergio Kogikoski jr., Aleksandar Milosavljevic, Felix Stete, Ferenc Liebig, Clemens N. Z. Schmitt, Joachim Koetz, Ilko Bald, Peter Saalfrank, Matias Bargheer
Posted
May 03, 2021
10.26434/chemrxiv.14512050.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Total Synthesis of (+)-Spiroindimicin A via Asymmetric Palladium-Catalyzed Spirocyclization

, Authors: Zhen Zhang, Sneha Ray, Leah Imlay, Lauren Callaghan, Hanspeter Niederstrasser, Prema Latha Mallipeddi, Bruce A. Posner, Dawn Wetzel, Margaret Phillips, Myles Smith
Posted
May 03, 2021
10.26434/chemrxiv.14515014.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thiol-Ene Click Inspired Late-Stage Modification of Long-Chain Polyurethane Dendrimers

, Authors: Dhruba Poudel, Richard Taylor
Posted
May 03, 2021
10.26434/chemrxiv.14515539.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An Investigation of Five Component [3+2] Self-Assembled Cage Formation Using amidinium...carboxylate Hydrogen Bonds

, Authors: Chriso Thomas, Emer Foyle, Samuel Walker, Nicholas White
Posted
May 03, 2021
10.26434/chemrxiv.14515845.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

On the Thermodynamic Control of Ring Opening of 4-Substituted 1,3,3-Tris-Carbethoxycyclobutene and the Role of the C-3 Substituent in Masking the Kinetic Torquoselectivity. An alternate reaction pathway

, Authors: Veejendra Yadav, Dasari L V K Prasad, Arpita Yadav, Maddali L N Rao
Posted
May 03, 2021
10.26434/chemrxiv.7791146.v5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Interference and Spin Filtering Effects in Photo-responsive Endoperoxide Based Single Molecular Device

, Authors: Ashima Bajaj, Rishu Khurana, Md. Ehesan Ali
Posted
May 03, 2021
10.26434/chemrxiv.14518860.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Clip-off Chemistry: Synthesis by Programmed Disassembly of Reticular Materials

, Authors: Yunhui Yang, Anna Broto-Ribas, Borja Ortín-Rubio, Inhar Imaz, Felipe Gándara, arnau carne-sanchez, Vincent Guillerm, Sergio Jurado, Félix Busqué, Judith Juanhuix, Daniel Maspoch
Posted
May 03, 2021
10.26434/chemrxiv.14518632.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using ATR-FTIR Spectra and Convolutional Neural Networks for Characterizing Mixed Plastic Waste

, Authors: Shengli Jiang, Zhuo Xu, Medhavi Kamran, Stas Zinchik, Sidike Paheding, Armando McDonald, Ezra Bar-Ziv, Victor Zavala
Posted
May 03, 2021
10.26434/chemrxiv.14495388.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Unified Hamiltonian Formalism of Jahn-Teller and Pseudo-Jahn-Teller Problems in Axial Symmetries

, Authors: James Brown, Robert Lang, Tao Zeng
Posted
May 03, 2021
10.26434/chemrxiv.14519073.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparison of Numerical and Analytical Approaches for Simulating Purely Sinusoidal Voltammetry

, Authors: Henry Lloyd-Laney, Martin Robinson, Alison Parkin, David Gavaghan
Posted
May 03, 2021
10.26434/chemrxiv.14519445.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Experimental Toolbox for Structure-Based Hit Discovery for P. Aeruginosa FabF, a Promising Target for Antibiotics

, Authors: Ludvik Olai Espeland, Charis Georgiou, Raphael Klein, Hemalatha Bhukya, Bengt Erik Haug, Jarl Underhaug, Prathama S. Mainkar, Ruth Brenk
Posted
May 03, 2021
10.26434/chemrxiv.14519037.v1
 
Category: Catalysis
,
Working Paper
, Title:

On the Amine-Catalyzed Suzuki-Miyaura Coupling Using a Catalysis-Based Fluorometric Method

, Authors: Jincy K. Vinod, Annelise K. Wanner, Elizabeth James, Kazunori Koide
Posted
May 03, 2021
10.26434/chemrxiv.14423579.v2
 
Category: Materials Science
,
Working Paper
, Title:

DFT-Based Approach Enables Deliberate Tuning of Alloy Nanostructures Plasmonic Properties

, Authors: Matej Bubaš, J. Sancho Parramon
Posted
May 03, 2021
10.26434/chemrxiv.14519448.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

MAYGEN - an Open-Source Chemical Structure Generator for Constitutional Isomers Based on the Orderly Generation Principle

, Authors: Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck
Posted
May 03, 2021
10.26434/chemrxiv.14497959.v2
 
Category: Catalysis
,
Working Paper
, Title:

An Atomistic View of Electrodics at the Platinum Surface

, Authors: Sumit Bawari, Tharangattu Narayanan, Jagannath Mondal, Narayanan Tharangattu Narayanan
Posted
May 03, 2021
10.26434/chemrxiv.14519880.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Benchmarking London dispersion corrected density functional theory for noncovalent ion-pi interactions

, Authors: Sebastian Spicher, Eike Caldeweyher, Andreas Hansen, Stefan Grimme
Posted
May 03, 2021
10.26434/chemrxiv.13497135.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Vinyl-fluorene Molecular Wires for Voltage Imaging with Enhanced Sensitivity and Reduced Phototoxicity

, Authors: Steven Boggess, Shivaani Gandhi, Evan Miller
Posted
May 03, 2021
10.26434/chemrxiv.14522526.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Automated Mechanism Generation Using Linear Scaling Relationships and Sensitivity Analyses Applied to Catalytic Partial Oxidation of Methane

, Authors: Emily Mazeau, Priyanka Satpute, Katrin Blondal, Franklin Goldsmith, Richard West
Posted
May 03, 2021
10.26434/chemrxiv.13536893.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

All Hands on Deck: Accelerating Ab Initio Thermochemistry via Wavefunction Approximations

, Authors: Sambit Kumar Das, Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
Posted
May 03, 2021
10.26434/chemrxiv.14524890.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Theoretical Approach to Demystify the Role of Copper Salts and O2 in the Mechanism of C-N Bond Cleavage and Nitrogen Transfer

, Authors: Boyli Ghosh, Ambar Banerjee, Lisa Roy, Rounak Nath, Rabindra Nath Manna Manna, Ankan Paul
Posted
May 03, 2021
10.26434/chemrxiv.14524977.v1
 
Category: Catalysis
,
Working Paper
, Title:

Downstream Paradigm in Enamine Catalysis: Comment on “On Stereocontrol in Organocatalytic α-Chlorinations of Aldehydes”

, Authors: Jordi Bures, Alan Armstrong, Donna Blackmond
Posted
May 03, 2021
10.26434/chemrxiv.14519733.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of the Trans-Syn-Trans Perhydrobenzo[f]chromene Ring System

, Authors: Amjad Ayad Qatran AlKhdhairawi, Syahrul Imran, Nurhuda Manshoor, Geoffrey A. Cordell, Narendra Babu Shivanagere Nagojappa, Jean-Frédéric Weber, Amjad Ayad Qatran Al-Khdhairawi
Posted
May 04, 2021
10.26434/chemrxiv.14525430.v1
 
Category: Catalysis
,
Working Paper
, Title:

Interaction of CO with Gold in an Electrochemical Environment

, Authors: Sudarshan Vijay, Thomas Vagn Hogg, Johan Ehlers, Henrik Høgh Kristoffersen, Yu Katayama, Yang Shao-Horn, Ib Chorkendorff, Karen Chan, Brian Seger
Posted
May 04, 2021
10.26434/chemrxiv.13138988.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of a Cobalt(III) Corrole with an Sbound DMSO Ligand

, Authors: Nicolás I. Neuman, Arijit Singha Hazari, Julia Beerhues, Fabio Doctorovich, Santiago E. Vaillard, Biprajit Sarkar
Posted
May 04, 2021
10.26434/chemrxiv.14527020.v1
 
Category: Materials Science
,
Working Paper
, Title:

Surfactant-free Aqueous Fabrication of Macroporous Silicone Monoliths for Flexible Thermal Insulation

, Authors: Gen Hayase
Posted
May 04, 2021
10.26434/chemrxiv.14207252.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of the Radicaloid Character of Polyaromatic Hydrocarbon Couplers on Magnetic Exchange Interactions

, Authors: Prabhleen Kaur, Md. Ehesan Ali
Posted
May 05, 2021
10.26434/chemrxiv.14527185.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Topology Automated Force-Field Interactions (TAFFI): A Framework for Developing Transferable Force-Fields

, Authors: bumjoon seo, Zih-Yu Lin, Qiyuan Zhao, Michael Webb, Brett Savoie
Posted
May 05, 2021
10.26434/chemrxiv.14527299.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)

, Authors: Yoshio Nishimoto
Posted
May 05, 2021
10.26434/chemrxiv.14197457.v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Simulating Chalcogen Bonding Using Molecular Mechanics: A Pseudoatom Approach to Model Ebselen.

, Authors: Thomas Fellowes, JONATHAN WHITE
Posted
May 05, 2021
10.26434/chemrxiv.12345434.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Temperature Dependence of Fundamental Photophysical Properties of [Eu(MeOH-d4)9]3+ Solvates and [Eu.DOTA(MeOH-d4)]- Complexes

, Authors: Nicolaj Kofod, Lea Gundorff Nielsen, Thomas Just Sørensen
Posted
May 05, 2021
10.26434/chemrxiv.14096603.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Comparative docking of SARS-CoV-2 receptors antagonists from repurposing drugs

, Authors: Micael Davi Lima de Oliveira, Kelson Mota Teixeira de Oliveira
Posted
May 05, 2021
10.26434/chemrxiv.12044538.v5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Peptoid-Based Reprogrammable Template for Cell-Permeable Inhibitors of Protein–Protein Interactions

, Authors: Yasuhiro Fukuda, Marin Yokomine, Daisuke Kuroda, Kouhei Tsumoto, Jumpei Morimoto, Shinsuke Sando
Posted
May 05, 2021
10.26434/chemrxiv.14528625.v1
 
Category: Polymer Science
,
Working Paper
, Title:

A New Look into 4-(2,3-Dihydro-1,3-Dimethyl-1H-Benzimidazol-2-Yl)-N,N-Dimethylbenzenamine (DMBI-H) N-Type Dopant: Not so Stable After All, but It Does Not Necessarily Matter

, Authors: Francesca Pallini, Sara Mattiello, Marco Cassinelli, Pietro Rossi, Sara Mecca, Mauro Sassi, Guglielmo Lanzani, Mario Caironi, Luca Beverina
Posted
May 05, 2021
10.26434/chemrxiv.14528826.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Magnetic Archimedean Tessellations in Metal-Organic Frameworks

, Authors: Hua Chen, Laura Voigt, Mariusz Kubus, Dmytro Mihrin, Susanne Mossin, René Wugt Larsen, Søren Kegnæs, Stergios Piligkos, Kasper Pedersen
Posted
May 05, 2021
10.26434/chemrxiv.14529090.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Incorporation of [Cp*Rh] and [Cp*Ir] Species into Heterobimetallic Complexes via Protonolysis Reactivity and Dioximato Chelation

, Authors: Amit Kumar, Daniel King, Victor W. Day, James Blakemore
Posted
May 05, 2021
10.26434/chemrxiv.14529315.v1
 
Category: Energy
,
Working Paper
, Title:

Aggregation-Induced Radical of Donor-Acceptor Organic Semiconductors

, Authors: Zhongxin Chen, Yuan Li, Weiya Zhu, zejun wang, Wenqiang Li, Miao Zeng, fei huang, LI YUAN
Posted
May 05, 2021
10.26434/chemrxiv.14529483.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets

, Authors: Maristella Alessio, Anna Krylov
Posted
May 05, 2021
10.26434/chemrxiv.14529585.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Predicting Octanol/water Partition Coefficients Using Molecular Simulation for the SAMPL7 Challenge: Comparing the Use of Neat and Water Saturated 1-Octanol

, Authors: Spencer J. Sabatino, Andrew Paluch
Posted
May 05, 2021
10.26434/chemrxiv.14529861.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exploring and Mapping Chemical Space with Molecular Assembly Trees

, Authors: Yu Liu, Cole Mathis, stuart Marshall, Michał Dariusz Bajczyk, Liam Wilbraham, Leroy Cronin
Posted
May 05, 2021
10.26434/chemrxiv.13476597.v2
 
Category: Catalysis
,
Working Paper
, Title:

How to Extract Adsorption Energies, Adsorbate-adsorbate Interaction Parameters, and Saturation Coverages from Temperature Programmed Desorption Experiments

, Authors: Sudarshan Vijay, Henrik Høgh Kristoffersen, Yu Katayama, Yang Shao-Horn, Ib Chorkendorff, Brian Seger, Karen Chan
Posted
May 05, 2021
10.26434/chemrxiv.14525496.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Impact of Ligand Field Symmetry on Molecular Qubit Coherence

, Authors: Nathanael Kazmierczak, Ruben Mirzoyan, Ryan Hadt
Posted
May 05, 2021
10.26434/chemrxiv.14531694.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Single-Step Asymmetric Phosphodiester Synthesis from Alcohols with Phosphoenolpyruvate Phosphodiester

, Authors: Kohei Fujiyoshi, Shigehiro Kawashima, Kenzo Yamatsugu, Motomu Kanai
Posted
May 05, 2021
10.26434/chemrxiv.14531847.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Proofreading Experimentally Assigned Stereochemistry Through Q2MM Predictions in Pd-Catalyzed Allylic Aminations

, Authors: Jessica Wahlers, Jèssica Margalef, Eric Hansen, Armita Bayesteh, Paul Helquist, Montserrat Diéguez, Oscar Pàmies, Olaf Wiest, Per-Ola Norrby
Posted
May 06, 2021
10.26434/chemrxiv.14534388.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorescent Amino Acid Initiated De Novo Cyclic Peptides for the Label-Free Assessment of Cell Permeability

, Authors: Yuteng Wu, Teresa Bertran Domingo, James Rowley, Ewen D. D. Calder, Dhira Joshi, Louise Walport
Posted
May 06, 2021
10.26434/chemrxiv.14534688.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Inquiry-Based Labs Using Paper Microfluidic Devices: The MICRO Project

, Authors: Rachel Roller, Saichon Sumantakul, Michelle Tran, Andrea Van Wyk, Jessica Zinna, Destiny Donelson, Sarah Finnegan, Gregory Foley, Olivia Frechette, Jessica Gaetgens, Jiani Jing, Katheryn Rinaolo, Renée Cole, Marya Lieberman, Vincent Remcho, Kimberley Frederick
Posted
May 06, 2021
10.26434/chemrxiv.14535279.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The Effect of Added Ligands on the Reactions of [Ni(COD)(dppf)] with Alkyl Halides: Halide Abstraction can be Reversible

, Authors: Megan Greaves, Thomas O. Ronson, Feliu Maseras, David Nelson
Posted
May 06, 2021
10.26434/chemrxiv.14535315.v1
 
Category: Catalysis
,
Working Paper
, Title:

Activating Power of the Phosphopantetheine Arm in α-Oxoamine Synthase Catalysis

, Authors: Sarah Ackenhusen, Ye Wang, Stephanie W. Chun, Alison Narayan
Posted
May 06, 2021
10.26434/chemrxiv.14535282.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Room-Temperature Phosphorescence of a Supercooled Liquid: Kinetic Stabilization by Desymmetrization

, Authors: Mao Komura, Takuji Ogawa, Yosuke Tani
Posted
May 06, 2021
10.26434/chemrxiv.14527002.v1
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

A Multi-Point Feed Increases Macromixing Rate by an Order of Magnitude in Simulated Multi-Impeller Vessels

, Authors: Pauli Losoi, Jukka Konttinen, Ville Santala
Posted
May 06, 2021
10.26434/chemrxiv.14535750.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Lipid Transporters: From Bacteria, Protozoa, Fungi and Plants, to Mice and Men

, Authors: Satish Malwal, Kyung-Hwa Baek, Trong-Nhat Phan, Hyeryon Lee, Zhu-Hong Li, Silvia N. J. Moreno, Joo Hwan No, Eric Oldfield
Posted
May 06, 2021
10.26434/chemrxiv.14538267.v1
 
Category: Catalysis
,
Working Paper
, Title:

Observation and Rationalization of Nitrogen Oxidation Enabled Only by Coupled Plasma and Catalyst

, Authors: Hanyu Ma, Rakesh Sharma, Stefan Welzel, M.C.M. van de Sanden, Michail Tsampas, William F. Schneider
Posted
May 06, 2021
10.26434/chemrxiv.14538426.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Five vs Six Membered-Ring PAH Products from Reaction of o- Methylphenyl Radical and two C3H4 Isomers

, Authors: Oisin Shiels, Matthew Prendergast, John Savee, David Osborn, C. A. Taatjes, Stephen Blanksby, Gabriel da Silva, Adam Trevitt
Posted
May 06, 2021
10.26434/chemrxiv.14538516.v1
 
Category: Materials Science
,
Working Paper
, Title:

Tunable Boc Modification of Lignin and Its Impact on Microbial Degradation Rate

, Authors: Liuqun Gu, Meifeng Wang, Hui Li, Kai Ni Teh, Yiqun Li, Ye Liu
Posted
May 06, 2021
10.26434/chemrxiv.7257212.v4
 
Category: Materials Science
,
Working Paper
, Title:

4n+2=6n?

, Authors: Aristides Zdetsis
Posted
May 06, 2021
10.26434/chemrxiv.13513731.v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Nutritional Analysis of Biovalorisaton of Homogeneous Food Processing By-products

, Authors: Winnie Faustinelie, Ken Chi Lik Lee
Posted
May 06, 2021
10.26434/chemrxiv.14540178.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Ca4Sb2O and Ca4Bi2O: Two Promising Mixed-Anion Thermoelectrics

, Authors: Warda Rahim, Jonathan Skelton, David Scanlon
Posted
May 06, 2021
10.26434/chemrxiv.14541801.v1
 
Category: Materials Science
,
Working Paper
, Title:

The Mechanism of Bending in Co-Crystals of Caffeine and 4-Chloro-3-Nitrobenzoic Acid

, Authors: Amy J. Thompson, Jason Price, John McMurtrie, Jack Clegg
Posted
May 07, 2021
10.26434/chemrxiv.14532033.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Solving the Wigner Equation with Signed Particles Monte Carlo for Chemically Relevant Potentials

, Authors: Yu Wang, Lena Simine
Posted
May 07, 2021
10.26434/chemrxiv.14540742.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

De Novo Sequencing of Antibody Light Chain Proteoforms from Patients with Multiple Myeloma

, Authors: Mathieu Dupré, Magalie Duchateau, Rebecca Sternke-Hoffmann, Amelie Boquoi, Christian Malosse, Roland Fenk, Rainer Haas, Alexander Buell, Martial Rey, Julia Chamot-Rooke
Posted
May 07, 2021
10.26434/chemrxiv.14541711.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Modular Integration of Hydrogel Neural Interfaces

, Authors: Anthony Tabet, Marc-Joseph Antonini, Atharva Sahasrabudhe, Jimin Park, Dekel Rosenfeld, Florian Koehler, Hyunwoo Yuk, Samuel Hanson, Jordan A. Stinson, Melissa Stok, Xuanhe Zhao, Chun Wang, Polina Anikeeva
Posted
May 07, 2021
10.26434/chemrxiv.14541432.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Self-sustained Marangoni Flows Driven by Chemical Reactions

, Authors: Anne-Déborah C. Nguindjel, Peter A. Korevaar
Posted
May 07, 2021
10.26434/chemrxiv.14535930.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Syntheses of the C19 Diterpenoid Alkaloids (–)-Talatisamine, (–)-Liljestrandisine, and (–)-Liljestrandinine by a Fragment Coupling Approach

, Authors: Alice Wong, Nicholas Fastuca, Victor Mak, Jeff Kerkovius, Susan Stevenson, Sarah Reisman
Posted
May 07, 2021
10.26434/chemrxiv.14517063.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the Estimation of the Molecular Inaccessible Volume and the Molecular Accessible Surface of a Ligand in Protein Ligand Systems

, Authors: Konstantinos Konstantinidis, Ioannis Karakasiliοtis, Kostas Anagnostopoulos, Georgios Boulougouris
Posted
May 07, 2021
10.26434/chemrxiv.14458962.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Water vapor induced self-assembly of islands/honeycomb structure by secondary phase separation in polystyrene solution with bimodal molecular weight distribution

, Authors: Maciej Łojkowski, Adrian Chlanda, Emilia Choińska, Wojciech Swieszkowski
Posted
May 07, 2021
10.26434/chemrxiv.14054033.v7
 
Category: Organic Chemistry
,
Working Paper
, Title:

Quantitative Heterodimerization of Aromatic Peptides through Host-Enhanced Polar–π Interactions for On-Resin Recognition

, Authors: Xiaoyi Chen, Zehuan Huang, Guanglu Wu, Kamil Sokłolowski, Katherine King, Jade McCune, Oren Scherman
Posted
May 07, 2021
10.26434/chemrxiv.14538345.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cyclohexanohemicucurbit[8]uril forms inclusion complexes with heterocycles and removes sulfuric guests from water via solid-phase extraction

, Authors: Tatsiana Shalima, Kamini A. Mishra, Sandra Kaabel, Lukas Ustrnul, Simona Bartkova, Kaia Tõnsuaadu, Ivo Heinmaa, Riina Aav
Posted
May 07, 2021
10.26434/chemrxiv.14458854.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Twisted [N]Cycloparaphenylenes by Alkene Insertion

, Authors: Tomoaki Terabayashi, Eiichi Kayahara, Yoshiyuki Mizuhata, Norihiro Tokitoh, Toru Nishinaga, Tatsuhisa Kato, Shigeru Yamago
Posted
May 07, 2021
10.26434/chemrxiv.14547384.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Probabilistic Random Forest Improves Bioactivity Predictions Close to the Classification Threshold by Taking into Account Experimental Uncertainty

, Authors: Lewis Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian Barrett, Andreas Bender, Ola Engkvist
Posted
May 07, 2021
10.26434/chemrxiv.14544291.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Chitosan Nanocrystals Synthesis via Aging and Application Towards Alginate Hydrogels for Sustainable Drug Release

, Authors: Tony Jin, Tracy Liu, Shuaibing Jiang, Vladimir Michaelis, David Kurdyla, Brittney A. Klein, Edmond Lam, Jianyu Liu, Audrey Moores
Posted
May 07, 2021
10.26434/chemrxiv.14541909.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Operation Mechanism of Organic Electrochemical Transistors as Redox Chemical Transducers

, Authors: Siew Ting Melissa Tan, Scott Tom Keene, Alexander Giovannitti, Armantas Melianas, Maximilian Moser, Iain McCulloch, Alberto Salleo
Posted
May 07, 2021
10.26434/chemrxiv.14546946.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Nitrogen-Substitution in the Flapping Wings of Cyclooctatetraene-Fused Molecules

, Authors: Kensuke Suga, Takuya Yamakado, Shohei Saito
Posted
May 07, 2021
10.26434/chemrxiv.14547396.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Biocatalytic Synthesis of Non-Standard Amino Acids by a Decarboxylative Aldol Reaction

, Authors: Jonathan Ellis, Meghan Campbell, Prasanth Kumar, Craig Bingman, Andrew Buller, Eric Geunes
Posted
May 07, 2021
10.26434/chemrxiv.14544666.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Scalable 18F Processing Conditions for Copper-Mediated Radiofluorination Chemistry Facilitate "Design of Experiments" (DoE) Optimization Studies and Afford an Improved Synthesis of [18F]Olaparib.

, Authors: Gregory D. Bowden, Nantanat Chailanggar, Bernd J. Pichler, Andreas Maurer
Posted
May 07, 2021
10.26434/chemrxiv.14547342.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Sulphur and Molybdenum Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics

, Authors: Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo
Posted
May 07, 2021
10.26434/chemrxiv.14546841.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Activating Room-Temperature Phosphorescence of Organic Luminophores via External Heavy-Atom Effect and Rigidity of Ionic Polymer Matrix

, Authors: Xiang Ma, Zi-Ang Yan, Xiaohan Lin, Siyu Sun, He Tian
Posted
May 07, 2021
10.26434/chemrxiv.14544639.v1
 
Category: Catalysis
,
Working Paper
, Title:

Coherent Acoustic Interferometry During the Photo-Driven Oxygen Evolution Reaction Associates Strain Fields with the Reactive Oxygen Intermediate

, Authors: Suryansh Singh, Hanna Lyle, Luca D'Amario, Elena Magnano, Ilya Vinogradov, Tanja Cuk
Posted
May 07, 2021
10.26434/chemrxiv.14550912.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Discovery of the Class I Antimicrobial Lasso Peptide Arcumycin

, Authors: Lydia Stariha, Dewey G. McCafferty
Posted
May 10, 2021
10.26434/chemrxiv.14544213.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Internal Conversion of the Anionic GFP Chromophore: In and Out of the I-twisted S1/S0 Conical Intersection Seam

, Authors: Nanna Holmgaard List, Chey Marcel Jones, Todd J. Martínez
Posted
May 10, 2021
10.26434/chemrxiv.14544555.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Coumarin Luciferins and Mutant Luciferases for Robust Multicomponent Bioluminescence Imaging

, Authors: Zi Yao, Donald Caldwell, Anna Love, Bethany Kolbaba-Kartchner, Jeremy Mills, Martin Schnermann, Jennifer Prescher
Posted
May 10, 2021
10.26434/chemrxiv.14544630.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting Enzymatic Reactions with a Molecular Transformer

, Authors: David Kreutter, Philippe Schwaller, Jean-Louis Reymond
Posted
May 10, 2021
10.26434/chemrxiv.13161359.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Unified Framework for Photophysical Rate Calculations in TADF Molecules

, Authors: Leonardo Evaristo de Sousa, Piotr de Silva
Posted
May 10, 2021
10.26434/chemrxiv.14545968.v1
 
Category: Energy
,
Working Paper
, Title:

The Role of Oxygenic Groups and Sp3 Carbon Hybridization in Activated Graphite Electrodes for Vanadium Redox Flow Batteries

, Authors: Ali Hassan, Asnake Sahele Haile, Theodore Tzedakis, Heine Anton Hansen, Piotr de Silva
Posted
May 10, 2021
10.26434/chemrxiv.14546847.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Combining Evolutionary Conservation and Quantum Topological Analyses to Determine QM Subsystems for Biomolecular QM/MM Simulations

, Authors: Mark A. Hix, Emmett M. Leddin, G. Andres Cisneros
Posted
May 10, 2021
10.26434/chemrxiv.14343137.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Resolving the Ultrafast Dynamics of the Anionic Green Fluorescent Protein Chromophore in Water

, Authors: Chey Jones, Nanna Holmgaard List, Todd J. Martínez
Posted
May 10, 2021
10.26434/chemrxiv.14551206.v1
 
Category: Chemical Education
,
Working Paper
, Title:

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

, Authors: Stefan Seritan, Yuanheng Wang, Jason E. Ford, alessio Valentini, Tom Gold, Todd J. Martínez
Posted
May 10, 2021
10.26434/chemrxiv.14551266.v1
 
Category: Catalysis
,
Working Paper
, Title:

Rate-enhancing Single Amino Acid Mutation for Hydrolases: A Statistical Profiling

, Authors: Bailu Yan, Xinchun Ran, Yaoyukun Jiang, Sarah K. Torrence, Li Yuan, Qianzhen Shao, Zhongyue Yang
Posted
May 10, 2021
10.26434/chemrxiv.14551332.v1
 
Category: Energy
,
Working Paper
, Title:

Optimizing Nannochloropsis Growing Conditions for Biodiesel Production Through Analysis of Lipid Content

, Authors: Steven Liu, Devon Renock
Posted
May 10, 2021
10.26434/chemrxiv.14551329.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Blood-Brain Barrier Permeable 2-Phenylbenzothiazolyl Iridi-um Complexes as Inhibitors and Probes of Aβ Aggregation

, Authors: Yiran Huang, Hanah Na, Liang Sun, Karna Terpstra, Kai Gui, Zhengxin Yu, Liviu M. Mirica
Posted
May 10, 2021
10.26434/chemrxiv.13606034.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photoinduced Copper-Catalyzed Asymmetric C-O Cross-Coupling

, Authors: Jun Chen, Yu-Jie Liang, Peng-Zi Wang, Guo-Qing Li, Bin Zhang, Hao Qian, Xiao-Die Huan, Wei Guan, Wen-Jing Xiao, Jia-Rong Chen
Posted
May 10, 2021
10.26434/chemrxiv.14546901.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Ultrafast Crystallization of Ordered Mesoporous Metal Oxides and Carbon in Seconds

, Authors: Leyan Wang, Geok Leng Seah, Yun Li, Wei Han Tu, Edward W. Corcoran, Adam K. Usadi, Jonathan M. McConnachie, Hock Guan Ong, Kwan Tan
Posted
May 10, 2021
10.26434/chemrxiv.14554257.v1
 
Category: Energy
,
Working Paper
, Title:

Chemical Tuning of NaSICON Surfaces for Fast-Charging Na Metal Solid-State Batteries

, Authors: Edouard Querel, Ieuan Seymour, Andrea Cavallaro, Qianli Ma, Frank Tietz, Ainara Aguadero
Posted
May 10, 2021
10.26434/chemrxiv.14535966.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Exploiting the Limits of Divergency Scaffolds in Natural Product Synthesis: The Case Study of Sesquiterpenoids

, Authors: Vera P. Demertzidou, Alexandros Zografos
Posted
May 10, 2021
10.26434/chemrxiv.14554794.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

CAVIAR: a method for automatic cavity detection, description and decomposition into subcavities

, Authors: Jean-Rémy Marchand, Bernard Pirard, Peter Ertl, Finton Sirockin
Posted
May 10, 2021
10.26434/chemrxiv.12806819.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

, Authors: Sebastian Ehlert, Marcel Stahn, Sebastian Spicher, Stefan Grimme
Posted
May 10, 2021
10.26434/chemrxiv.14555355.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Autonomous Exploration and Identification of High Performing Adsorbents using Active Learning

, Authors: Gael Donval, Calum Hand, James Hook, Emiko Dupont, Malena Sabate Landman, Malina Freitag, Matthew Lennox, Tina Düren
Posted
May 10, 2021
10.26434/chemrxiv.14555706.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Residential Cooking-Related PM2.5: Spatial-Temporal Variations Under Various Intervention Scenarios

, Authors: Jianbang Xiang, Jiayuan Hao, Elena Austin, Jeff Shirai, Edmund Seto
Posted
May 10, 2021
10.26434/chemrxiv.14525898.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Towards Reproducible Enzyme Modeling with Isothermal Titration Calorimetry

, Authors: Felix Ott, Kersten S. Rabe, Christof M Niemeyer, Gudrun Gygli
Posted
May 10, 2021
10.26434/chemrxiv.14555874.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stk: An Extendable Python Framework for Automated Molecular and Supramolecular Structure Assembly and Discovery

, Authors: Lukas Turcani, Andrew Tarzia, Filip Szczypiński, Kim Jelfs
Posted
May 10, 2021
10.26434/chemrxiv.14179022.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Chirality-Matched Catalyst-Controlled Macrocyclization Reactions

, Authors: Jaeyeon Hwang, Brandon Q. Mercado, Scott Miller
Posted
May 10, 2021
10.26434/chemrxiv.14556006.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reducing Crystal Structure Overprediction of Ibuprofen with Large Scale Molecular Dynamics Simulations

, Authors: Nicholas Francia, Louise Price, Matteo Salvalaglio
Posted
May 10, 2021
10.26434/chemrxiv.14556072.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Azo Coupling-Based Chemoproteomic Approach to Systematically Profile the Tyrosine Reactivity in the Human Proteome

, Authors: Fangxu Sun, Suttipong Suttapitugsakul, Ronghu Wu
Posted
May 10, 2021
10.26434/chemrxiv.14556180.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Transcriptional Repressor Orphan Nuclear Receptor TLX Is Responsive to Caffeine and Istradefylline

, Authors: Giuseppe Faudone, Whitney Kilu, Xiaomin Ni, Apirat Chaikuad, Sridhar Sreeramulu, Pascal Heitel, Harald Schwalbe, Stefan Knapp, Manfred Schubert-Zsilavecz, Jan Heering, Daniel Merk
Posted
May 10, 2021
10.26434/chemrxiv.14558121.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Coherent Phonon Disruption and Lock-In During a Photoinduced Charge-Density-Wave Phase Transition

, Authors: Spencer A. Reisbick, Yichao Zhang, Jialiang Chen, Paige Engen, David Flannigan
Posted
May 10, 2021
10.26434/chemrxiv.14357342.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Report on an NIH Workshop on Ultralarge Chemistry Databases

, Authors: Wendy Warr
Posted
May 10, 2021
10.26434/chemrxiv.14554803.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Benzothiazole Carboxylate Diester Bifunctional Chelators for 64Cu PET Imaging in Alzheimer’s Disease

, Authors: Yujue Wang, Truc T. Huynh, Nilantha Bandara, Hong-Jun Cho, Buck E. Rogers, Liviu M. Mirica
Posted
May 11, 2021
10.26434/chemrxiv.14191862.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Unavoidable Failure of Point Charge Descriptions of Electronic Density Changes for Out-of-Plane Distortions

, Authors: Wagner Richter, Leonardo J. Duarte, Roy E. Bruns
Posted
May 11, 2021
10.26434/chemrxiv.14555532.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Evaluation of Virucidal Activity of Residual Quaternary Ammonium-treated Surfaces on SARS-CoV-2

, Authors: Alexander Caschera, JULIE MCAULEY, Youry Kim, DAMIAN PURCELL, Jasper Rymenants, Daniel Foucher
Posted
May 11, 2021
10.26434/chemrxiv.14555796.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cu-Based Turn-on Fluorescent Sensors for Cu-rich Amyloid β Aggregates

, Authors: Yiran Huang, Liang Sun, Liviu M. Mirica
Posted
May 11, 2021
10.26434/chemrxiv.14191865.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Optical Spectroscopy of Crystal Nucleation One Nucleus at a Time

, Authors: Oscar Urquidi, Johanna Brazard, Natalie LeMessurier, Lena Simine, Takuji Adachi
Posted
May 11, 2021
10.26434/chemrxiv.14317649.v2
 
Category: Catalysis
,
Working Paper
, Title:

Breaking C–C Bonds via Electrochemically Mediated Hydrogen Atom Transfer Reactions

, Authors: Bing Yan, Changxia Shi, Gregg T. Beckham, Eugene Y.-X. Chen, Yuriy Román-Leshkov
Posted
May 11, 2021
10.26434/chemrxiv.14525619.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Mapping Wave Packet Bifurcation at a Conical Intersection in CH3I by Attosecond XUV Transient Absorption Spectroscopy

, Authors: Kristina Chang, Han Wang, Sonia Marggi Poullain, David Prendergast, Daniel Neumark, Stephen Leone
Posted
May 11, 2021
10.26434/chemrxiv.14560731.v1
 
Category: Materials Science
,
Working Paper
, Title:

Multichromophore Molecular Design for Efficient Thermally Activated Delayed Fluorescence Emitters with Near-Unity Photoluminescence Quantum Yields

, Authors: Dongyang Chen, Yu Kusakabe, Yongxia Ren, Dianming Sun, P Rajamalli, Yoshimasa Wada, Katsuaki Suzuki, Hironori Kaji, Eli Zysman-Colman
Posted
May 11, 2021
10.26434/chemrxiv.14560860.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

LigGPT: Molecular Generation using a Transformer-Decoder Model

, Authors: Viraj Bagal, Rishal Aggarwal, P. K. Vinod, U. Deva Priyakumar
Posted
May 11, 2021
10.26434/chemrxiv.14561901.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Barrier-Lowering Effects of Baird Antiaromaticity in Photoinduced Proton-Coupled Electron Transfer (PCET) Reactions

, Authors: Lucas Karas, Chia-Hua Wu, Judy Wu
Posted
May 11, 2021
10.26434/chemrxiv.14562069.v1
 
Category: Catalysis
,
Working Paper
, Title:

Versatile 3D-Printed Micro-Reference Electrodes for Aqueous and Non-Aqueous Solutions

, Authors: Fabian M. Schütt, Sven J. Zeller, Maximilian J. Eckl, Felix M. Matzik, Maren-Kathrin Heubach, Geng Tanja, Johannes M. Hermann, Matthias Uhl, Ludwig A. Kibler, Albert Engstfeld, Timo Jacob
Posted
May 11, 2021
10.26434/chemrxiv.14546412.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Highly Stable 1,2-Dicarbonyl Radical Cations Derived from N-Heterocyclic Carbenes

, Authors: Youngsuk Kim, Jung Eun Byeon, Gu Yoon Jeong, Seoung Su Kim, Hayoung Song, Eunsung Lee
Posted
May 11, 2021
10.26434/chemrxiv.12732011.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Accelerating the Discovery of the Beyond Rule of Five Compounds That Have High Affinities Toward SARS-CoV-2 Spike RBD

, Authors: Abd Al-Aziz Abu-Saleh, Arpita Yadav, Raymond A. Poirier
Posted
May 11, 2021
10.26434/chemrxiv.14130353.v2
 
Category: Catalysis
,
Working Paper
, Title:

Late-Stage β-C(sp3)–H Deuteration of Carboxylic Acids

, Authors: Alexander Uttry, Sourjya Mal, Manuel van Gemmeren
Posted
May 11, 2021
10.26434/chemrxiv.14537865.v2
 
Category: Materials Science
,
Working Paper
, Title:

Area Selective Deposition of Iron Films Using Temperature Sensitive Masking Materials and Plasma Electrons as Reducing Agents

, Authors: Hama Nadhom, Yusheng Yuan, Polla Rouf, Niclas Solin, Henrik Pedersen
Posted
May 11, 2021
10.26434/chemrxiv.14386547.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Biomimetic Total Synthesis of (+)-Chloropupukeananin, (–)-Chloropupukeanolide D, and Chloropestolides

, Authors: Takahiro Suzuki, Soichiro Watanabe, Wataru Ikeda, Susumu Kobayashi, Keiji Tanino
Posted
May 11, 2021
10.26434/chemrxiv.14221748.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Distance and Potential Dependence of Charge Transport Through the P700 Reaction Center of Photosystem I

, Authors: Manuel López Ortiz, Ricardo A Zamora, Marina Inés Giannotti, Chen Hu, Roberta Croce, Pau Gorostiza, Manuel López-Ortiz
Posted
May 11, 2021
10.26434/chemrxiv.14556048.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Stability and Optical Absorption of a Comprehensive Virtual Library of Minimal Eumelanin Oligomer Models

, Authors: jun wang, Lluís Blancafort
Posted
May 11, 2021
10.26434/chemrxiv.14528664.v2
 
Category: Catalysis
,
Working Paper
, Title:

High-yield Aromatic Monomers and Pure Cellulose Production by Oxidative Catalytic Fractionation of Lignocellulose in the presence of CuO Nanoparticles

, Authors: Yuting Zhu, Yuhe Liao, Luying Lu, Wei Lv, Jing Liu, Xiangbo Song, Jingcheng Wu, Xiaoping Wu, Lei Li, Chenguang Wang, Longlong Ma, Bert F. Sels
Posted
May 11, 2021
10.26434/chemrxiv.14558814.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Surface Pitting on Nanofibrous Matrix as an Ultra- Sensitive Indicator for Enzymatic Hydrolysis of Crystalline Cellulose

, Authors: Mikiko Tsudome, Mikako Tachioka, Miwako Tsuda, Yoshihiro Takaki, Shigeru Deguchi
Posted
May 11, 2021
10.26434/chemrxiv.14562654.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Occurrence and Distribution of Pharmaceuticals and their Transformation Products in Luxembourgish Surface Waters

, Authors: Randolph Singh, Adelene Lai, Jessy Krier, Todor Kondić, Philippe Diderich, Emma Schymanski
Posted
May 11, 2021
10.26434/chemrxiv.14564301.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

On-Chip Fabrication and In-Flow 3D-Printing of Cell-Laden Microgel Constructs: From Chip to Scaffold Materials in One Integral Process

, Authors: Stephan Förster, Jürgen Groll, Benjamin Reineke, Stephan Hauschild, Ilona Paulus, Jonas Hazur, Madita Vollmer, Gültekin Tamgüney, Aldo Boccacini
Posted
May 11, 2021
10.26434/chemrxiv.14564508.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Acoustofluidic Medium Exchange for Preparation of Electrocompetent Bacteria Using Channel Wall Trapping

, Authors: Michael Gerlt, Peter Ruppen, Moritz Leuthner, Sven Panke, Jürg Dual
Posted
May 11, 2021
10.26434/chemrxiv.14564529.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Coding Synthetic Chemistry Strategies into Bacterial Designer Cells

, Authors: Yu-Chang Liu, Zhong-Liu Wu, Jan Deska
Posted
May 11, 2021
10.26434/chemrxiv.14564919.v1
 
Category: Catalysis
,
Working Paper
, Title:

A Study of Two-Dimensional Single Atom-Supported MXenes as Hydrogen Evolution Reaction Catalysts Using DFT and Machine Learning

, Authors: HONGXING LIANG, Min Xu, Edouard Asselin
Posted
May 11, 2021
10.26434/chemrxiv.14566656.v1
 
Category: Catalysis
,
Working Paper
, Title:

N-Heterocyclic Iod(az)olium Salts - Potent Halogen Bond Donors in Organocatalysis

, Authors: Andreas Boelke, Thomas Kuczmera, Enno Lork, Boris Nachtsheim
Posted
May 11, 2021
10.26434/chemrxiv.14567472.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Active Knowledge Extraction from Cyclic Voltammetry

, Authors: Kiran Vaddi, Olga Wodo
Posted
May 12, 2021
10.26434/chemrxiv.14569035.v1
 
Category: Catalysis
,
Working Paper
, Title:

Promotion of C-S Bond Scission over Solid Catalytic Sulfides by Aromatics and Nitrogen Heterocycles

, Authors: Edgar M. Morales-Valencia, Omar J. Vargas-Montañez, Pablo Alexander Monroy-García, Lina Avendaño, Eduard Arley Quintero-Quintero, Camila Elder-Bueno, Aidé Yojana Santiago Guerrero, Víctor Gabriel Baldovino Medrano
Posted
May 12, 2021
10.26434/chemrxiv.14569008.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Charge Density and Hydrophobicity-Dominated Regimes in the Phase Behavior of Complex Coacervates

, Authors: Jun Huang, Jennifer Laaser
Posted
May 12, 2021
10.26434/chemrxiv.14569461.v1
 
Category: Materials Science
,
Working Paper
, Title:

High Shear in Situ Exfoliation of 2D Gallium Oxide Sheets from Centrifugally Derived Thin Films of Liquid Gallium

, Authors: Kasturi Vimalanathan, Timotheos Palmer, Zoe Gardner, Irene Ling, Soraya Rahpeima, Sait Elmas, Qiang Sun, Jason R. Gascooke, Christopher T Gibson, Jin Zou, Mats R. Anderson, Nadim Darwish, Colin Raston
Posted
May 12, 2021
10.26434/chemrxiv.14571573.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Enzymatic C-N Bond Formation via Aerobic Nitroso Ene Reactions

, Authors: Jan Deska, Christina Jäger
Posted
May 12, 2021
10.26434/chemrxiv.14562048.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

De Novo Design with Deep Generative Models Based on 3D Similarity Scoring

, Authors: Kostas Papadopoulos, Kathryn A. Giblin, Jon Paul Janet, Atanas Patronov, Ola Engkvist
Posted
May 12, 2021
10.26434/chemrxiv.14572050.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

New Potential Drug Candidates Against SARS-CoV-2 Using Generative Model

, Authors: Madhusudan Verma
Posted
May 12, 2021
10.26434/chemrxiv.12228362.v7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Atomic Structure-free Representation of Active Motifs for Expedited Catalyst Discovery

, Authors: Dong Hyeon Mok, Seoin Back
Posted
May 12, 2021
10.26434/chemrxiv.14560581.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cross-coupling Reactions of Monosubstituted Tetrazines

, Authors: Lukas Hoff, Simon Schnell, Andrea Tomio, Anthony Linden, Karl Gademann
Posted
May 12, 2021
10.26434/chemrxiv.14555151.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ti(OiPr)4-Enabled Dual Photoredox and Nickel-Catalyzed Arylation and Alkenylation of Cyclopropanols

, Authors: Nastassia A. Varabyeva, Maryia V. Barysevich, Yauhen Aniskevich, Alaksiej Hurski
Posted
May 12, 2021
10.26434/chemrxiv.14573148.v1
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Linking Mechanistic Analysis of Catalytic Reactivity Cliffs to Ligand Classification

, Authors: Samuel Newman-Stonebraker, Sleight Smith, Julia Borowski, Ellyn Peters, Tobias Gensch, Heather Johnson, Matthew Sigman, Abigail Doyle
Posted
May 12, 2021
10.26434/chemrxiv.14388557.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Self-Immolative Molecular Beacon for Amplified Nucleic Acid Detection

, Authors: Magdalena Roth, Oliver Seitz
Posted
May 12, 2021
10.26434/chemrxiv.14573712.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Template Instrumentation for "Accurate Constant via Transient Incomplete Separation" (ACTIS)

, Authors: Jean-Luc Rukundo, Sven Kochmann, Tong Ye Wang, Nikita A. Ivanov, J.C. Yves Le Blanc, Boris I. Gorin, Sergey N. Krylov
Posted
May 12, 2021
10.26434/chemrxiv.14574315.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Teaching and Learning Materials on the Quasi-Steady-State Approximation and the Partial-Equilibrium Approximation

, Authors: Agnès Pellissier-Tanon, Gabriel Morgado, Ludovic Jullien, Annie Lemarchand
Posted
May 13, 2021
10.26434/chemrxiv.14572935.v1
 
Category: Catalysis
,
Working Paper
, Title:

Unlocking the Accessibility of Alkyl Radicals from Boronic Acids through Hydrogen-bond Assisted Organophotoredox Activation

, Authors: Prabhat Ranjan, Serena Pillitteri, Guglielmo Coppola, Monica Oliva, Erik V. Van der Eycken, Upendra K. Sharma
Posted
May 13, 2021
10.26434/chemrxiv.14575500.v1
 
Category: Energy
,
Working Paper
, Title:

Influence of Reduced Na Vacancy Concentrations in the Sodium Superionic Conductors Na11+xSn2P1−xMxS12 (M = Sn, Ge)

, Authors: Marvin Kraft, Lara Gronych, Theodosios Famprikis, Wolfgang Zeier
Posted
May 13, 2021
10.26434/chemrxiv.14576802.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Material Screening for Gas Sensing using an Electronic Nose: Gas Sorption Thermodynamic and Kinetic Considerations

, Authors: Ashwin Kumar Rajagopalan, Camille Petit
Posted
May 13, 2021
10.26434/chemrxiv.14578497.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Limited-Resource Preparable Chitosan Magnetic Particles for Extracting Amplification-Ready Zeptomole-Range Nucleic Acid from Complex Biofluid

, Authors: Sayantan Tripathy, Arunansu Talukdar, Goutam Pramanik, P. V. Rajesh, Souradyuti Ghosh
Posted
May 13, 2021
10.26434/chemrxiv.14579127.v1
 
Category: Catalysis
,
Working Paper
, Title:

Continuous Flow Z-stereoselective Olefin Metathesis: Development and Applications in the Synthesis of Pheromones and Macrocyclic Odorant Molecules

, Authors: Jennifer Morvan, Tom McBride, Idriss Curbet, Sophie Colombel-Rouen, Thierry Roisnel, Christophe Crévisy, Duncan L. Browne, Marc MAUDUIT
Posted
May 13, 2021
10.26434/chemrxiv.14579133.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Data-Driven Catalyst Optimization for Stereodivergent Asymmetric Synthesis of α-Allyl Carboxylic Acids by Iridium/boron Hybrid Catalysis

, Authors: Hongyu Chen, Shigeru Yamaguchi, Yuya Morita, Hiroyasu Nakao, Xiangning Zhai, Yohei Shimizu, Harunobu Mitsunuma, Motomu Kanai
Posted
May 13, 2021
10.26434/chemrxiv.14579169.v1
 
Category: Catalysis
,
Working Paper
, Title:

Cross Sphere Electrode Reaction: the Case of Hydroxyl Desorption during the Oxygen Reduction Reaction on Pt(111) in Alkaline Media

, Authors: Yuke Li, Zhi-Feng Liu
Posted
May 13, 2021
10.26434/chemrxiv.14579232.v1
 
Category: Energy
,
Working Paper
, Title:

Insights into the electric double-layer capacitance of two-dimensional electrically conductive metal-organic frameworks

, Authors: Jamie W. Gittins, Chloe J. Balhatchet, Yuan Chen, Cheng Liu, David G. Madden, Sylvia Britto, Matthias Golomb, Aron Walsh, David Fairen-Jimenez, Sian Dutton, Alexander C. Forse
Posted
May 13, 2021
10.26434/chemrxiv.14345681.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A comprehensive non-targeted analysis study of the prenatal exposome

, Authors: Dimitri Abrahamsson, Aolin Wang, Ting Jiang, Miaomiao Wang, Aditya Siddharth, Rachel Morello-Frosch, June-Soo Park, Marina Sirota, Tracey J. Woodruff, Dimitri Panagopoulos Abrahamsson
Posted
May 13, 2021
10.26434/chemrxiv.13093457.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Chemistry for Molecules at Extreme Pressure on Graphical Processing Units: Implementation of Extreme Pressure Polarizable Continuum Model

, Authors: Ariel Gale, Eugen Hruska, Fang Liu
Posted
May 13, 2021
10.26434/chemrxiv.14538576.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Amidation of Esters via Ball Milling

, Authors: William I. Nicholson, Fabien Barreteau, Jamie Leitch, Riley Payne, Ian Priestley, Edouard Godineau, Claudio Battilocchio, Duncan Browne
Posted
May 13, 2021
10.26434/chemrxiv.14556153.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Trapping an Unusual Pentacoordinate Carbon Atom in a Neutral Trialuminum Complex

, Authors: Nery Villegas-Escobar, Javier Martínez, Ricardo A. Matute, Sebastian Saltarini, constantin G. daniluc, Lutz. H. Gade, Rene S. Rojas
Posted
May 13, 2021
10.26434/chemrxiv.14552553.v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Mixed Chirality α-Helix in a Stapled Bicyclic and a Linear Antimicrobial Peptide Revealed by X-Ray Crystallography

, Authors: stéphane Baeriswyl, Hippolyte Personne, Ivan Di Bonaventura, Thilo Köhler, Christian van Delden, Achim Stocker, Sacha Javor, Jean-Louis Reymond
Posted
May 13, 2021
10.26434/chemrxiv.14052293.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features

, Authors: Shree Sowndarya S. V., Peter St. John, Robert Paton
Posted
May 13, 2021
10.26434/chemrxiv.14585934.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

DoE Optimization Empowers the Automated Preparation of Enantiomerically Pure [18F]Talazoparib and its In Vivo Evaluation as a PARP Radiotracer.

, Authors: Gregory D. Bowden, Sophie Stotz, Johannes Kinzler, Christian Geibel, Michael Laemmerhofer, Bernd J. Pichler, Andreas Maurer
Posted
May 13, 2021
10.26434/chemrxiv.14587401.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

COVID-19: The CaMKII_Like System of S Protein Drives Membrane Fusion and Induces Syncytial Multinucleated Giant Cells

, Authors: liu wenzhong, Li hualan
Posted
May 13, 2021
10.26434/chemrxiv.14587656.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Screening of Influenza a (H1N1) Neuraminidase Inhibitor for Kabasura Kudineer, Nilavembu Kudineer and the Novel Formulation JACOM

, Authors: SHREE DEVI MS, SATHIYARAJESWARAN P, Mohanasrinivasan V, SUBATHRADEVI C, Ramaswamy RS, Kadarkarai Kanakavalli, Dr SHREE DEVI
Posted
May 14, 2021
10.26434/chemrxiv.14579535.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

L-MolGAN: An improved implicit generative model for large molecular graphs

, Authors: Yutaka Tsujimoto, Satoru Hiwa, Yushi Nakamura, Yohei Oe, Tomoyuki Hiroyasu
Posted
May 17, 2021
10.26434/chemrxiv.14569545.v3
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

The Key Role of the Latent N-H Group in Milstein's Catalyst for Ester Hydrogenation

, Authors: John Pham, Cole Jarczyk, Eamon Reynolds, Sophie Kelly, Thao Kim, Tianyi He, Jason Keith, Anthony Chianese
Posted
May 17, 2021
10.26434/chemrxiv.13618988.v2
 
Category: Catalysis
,
Working Paper
, Title:

Exchange Functionals and Basis Set Comparisons for Theoretical Studies of ZnO Nonoclusters

, Authors: Duwage Perera, jayendran Rasaiah
Posted
May 17, 2021
10.26434/chemrxiv.14593740.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Switchable Sensor for Cu2+ and Zn2+ Based on Xanthene Moietymaking a Path for a Complex Molecular Encryption System Based on Color and Fluorescent Change

, Authors: Amar Raj, Ankur Gupta
Posted
May 17, 2021
10.26434/chemrxiv.14594568.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improving Density Functional Prediction of Molecular Thermochemical Properties with a Machine-Learning-Corrected Generalized Gradient Approximation

, Authors: Jingchun Wang, DaDi Zhang, Rui-Xue Xu, ChiYung Yam, GuanHua Chen, Xiao Zheng
Posted
May 17, 2021
10.26434/chemrxiv.14595321.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Activation Energy and NBO Interaction Approaches to Torquoselectivity and its Dependence on the Conformational Profile of the Substituent

, Authors: Veejendra Yadav
Posted
May 17, 2021
10.26434/chemrxiv.13502571.v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tuning Electronic Structure and Optical Properties of Li@cyclo[18]carbon Complex via Switching Doping Position of Lithium Atom

, Authors: Zeyu Liu, Xia Wang, Tian Lu, Aihua Yuan, Xiufen Yan
Posted
May 18, 2021
10.26434/chemrxiv.14601168.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Z-Matrix template-based substitution approach for enumeration of 3D molecular structures

, Authors: Wanutcha Lorpaiboon, Taweetham Limpanuparb
Posted
May 18, 2021
10.26434/chemrxiv.14571546.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Electron-Deficient Heteroacenes that Contain Two Boron Atoms: Near-Infrared Fluorescence Based on a Push–Pull Effect

, Authors: Masato Ito,, Mika Sakai, Naoki Ando, Shigehiro Yamaguchi
Posted
May 18, 2021
10.26434/chemrxiv.14578320.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Gold Nanoclusters as Nano-Antibiotic Auranofin Analogues

, Authors: William Ndugire, N. G. Hasitha Raviranga, Jingzhe Lao, Olof Ramstrom, Mingdi Yan
Posted
May 18, 2021
10.26434/chemrxiv.14582913.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Magnetic control over the fractal dimension of supramolecular rod networks

, Authors: Vincent Marichez, Akihiro Sato, Peter Dunne, Jorge Leira-Iglesias, Georges Formon, Michaela Schicho, Isja de Feijter, Pascal Hébraud, Matthieu Bailleul, Pol Besenius, M. Venkatesan, J.M.D. Coey, E.W. (Bert) Meijer, Thomas Hermans
Posted
May 18, 2021
10.26434/chemrxiv.12762269.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Image2SMILES: Transformer-based Molecular Optical Recognition Engine

, Authors: Ivan Khokhlov, Lev Krasnov, Maxim Fedorov, Sergey Sosnin
Posted
May 18, 2021
10.26434/chemrxiv.14602716.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermodynamics and Kinetics in Antibody Resistance of the 501Y.V2 SARS-CoV-2 Variant

, Authors: Son Tung Ngo, Trung Hai Nguyen, Duc-Hung Pham, Nguyen Thanh Tung, Pham Cam Nam
Posted
May 18, 2021
10.26434/chemrxiv.14377361.v4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Profound Unravelling of Equilibrium Thermodynamics and Arrhenius First-Order Kinetics in Relation to Metal Hydride Desorption Reactions

, Authors: Roland Hermann Pawelke
Posted
May 19, 2021
10.26434/chemrxiv.10031972.v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Transition State Theory Perspective on the Relation of Reversible Metal Hydride First-Order Kinetics to Equilibrium Thermodynamics

, Authors: Roland Hermann Pawelke
Posted
May 19, 2021
10.26434/chemrxiv.13514467.v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Glass Surface as Strong Base, ‘Green’ Heterogeneous Catalyst and Degradation Reagent

, Authors: Yangjie Li, Kai-Hung Huang, Nicolás Morato, R. Graham Cooks
Posted
May 19, 2021
10.26434/chemrxiv.14607771.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Learning Structure Activity Relationship (SAR) of the Wittig Reaction from Genetically-Encoded Substrates

, Authors: Kejia Yan, Vivian Triana, Sunil Vasu Kalmady, Kwami Aku-Dominguez, Sharyar Memon, Alex Brown, Russell Greiner, Ratmir Derda
Posted
May 19, 2021
10.26434/chemrxiv.14609670.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Manufacturing of Liposomes: A Direct Comparison of Extrusion and Microfluidics Protocols

, Authors: Mahmoud Tarek Sanad, Claudio Alter, Pascal Detampel, Tomaz Einfalt, Jörg Huwyler
Posted
May 19, 2021
10.26434/chemrxiv.14604921.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Fly” Characterization of YbIII:ErIII Co-Doped Upconversion Nanoparticle Nonlinear Optical Response from Single-Particle Trajectories

, Authors: Isabela Cavalcante, María Claudia Marchi, Fernando Sigoli, Paulo Cesar de Sousa Filho, Beatriz C. Barja, RENE NOME
Posted
May 19, 2021
10.26434/chemrxiv.14609985.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

APP-C31 Is an Intracellular Promoter of Amyloid-Beta Aggregation and Toxicity

, Authors: Eunju Nam, Jiyong Park, Yuxi Lin, Hyunsu Do, Jinju Han, Young Ho Lee, Mu-Hyun Baik, Mi Hee Lim
Posted
May 19, 2021
10.26434/chemrxiv.14610261.v1
 
Category: Materials Science
,
Working Paper
, Title:

Phase Diagram and Cation Dynamics of Mixed MA1-xFAxPbBr3 Hybrid Perovskites

, Authors: Mantas Simenas, Sergejus Balčiūnas, Sarunas Svirskas, Martynas Kinka, Maciej Ptak, Vidmantas Kalendra, Anna Gągor, Daria Szewczyk, Adam Sieradzki, Robertas Grigalaitis, Aron Walsh, Mirosław Mączka, Jūras Banys
Posted
May 19, 2021
10.26434/chemrxiv.14588997.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Molecular Mechanisms of Aroma Persistence: From Noncovalent Interactions Between Aroma Compounds and Oral Mucosa to Metabolization of Aroma Compounds by Saliva and Oral Cells

, Authors: Carolina Muñoz-Gonzalez, Marine Brulé, Christophe Martin, Gilles Feron, Francis Canon, CAROLINA MUNOZ
Posted
May 19, 2021
10.26434/chemrxiv.14595606.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Key Interacting Residues Between RBD of SARS-CoV-2 and ACE2 Receptor: Combination of Molecular Dynamic Simulation and Density Functional Calculation

, Authors: Bahaa Jawad, Puja Adhikari, Rudolf Podgornik, Wai-Yim Ching
Posted
May 19, 2021
10.26434/chemrxiv.14582484.v1
 
Category: Energy
,
Working Paper
, Title:

In Situ Probing Potassium-ion Intercalation-induced Amorphization in Crystalline Iron Phosphate Cathode Materials

, Authors: bertan ozdogru, Younghwan Cha, Vijay Murugesan, Min-Kyu Song, ozgur capraz
Posted
May 19, 2021
10.26434/chemrxiv.14579259.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Control of Nucleophile Chemoselectivity in Cyanobactin YcaO Heterocyclases PatD and TruD

, Authors: Wenjia Gu, Yiwu Zheng, Taras Pogorelov, Satish K. Nair, Eric W. Schmidt
Posted
May 19, 2021
10.26434/chemrxiv.14594562.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Framework for Quantifying Uncertainty in DFT Energy Corrections

, Authors: Amanda Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin Persson
Posted
May 19, 2021
10.26434/chemrxiv.14593476.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Excited State Mechanisms in Crystalline Carbazole: The Role of Aggregation and Isomeric Defects

, Authors: Federico J. Hernández, Rachel Crespo Otero
Posted
May 19, 2021
10.26434/chemrxiv.14575992.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Directed Signaling Cascades in Monodisperse Artificial Eukaryotic Cells

, Authors: Sunidhi Shetty, Naresh Yandrapalli, Kerstin Pinkwart, Dorothee Krafft, Tanja Vidaković-Koch, Ivan Ivanov, Tom Robinson
Posted
May 19, 2021
10.26434/chemrxiv.14593518.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Uncovering Redox Non-Innocent H-Bonding in Cu(I)-Diazene Complexes

, Authors: Evan Gardner, Sean C. Marguet, Caitlyn Cobb, Dominic Pham, Jeffery A. Bertke, Hannah S. Shafaat, Timothy H. Warren
Posted
May 19, 2021
10.26434/chemrxiv.14604483.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Direct Conversion from Carbon Dioxide to Luminescent Poly(β-alkoxyacrylate)s via Multicomponent Tandem Polymerization-Induced Emission

, Authors: Bo Song, Xiangyi Li, Anjun Qin, Ben Zhong Tang
Posted
May 19, 2021
10.26434/chemrxiv.14601729.v1
 
Category: Energy
,
Working Paper
, Title:

On the Lithium Distribution in Halide Superionic Argyrodites by Halide Incorporation in Li7−xPS6−xClx

, Authors: Ajay Gautam, Michael Ghidiu, Emmanuelle Suard, Marvin Kraft, Wolfgang Zeier
Posted
May 20, 2021
10.26434/chemrxiv.14607411.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Proteochemometric Models Using Multiple Sequence Alignments and a Subword Segmented Masked Language Model

, Authors: Héléna Alexandra Gaspar, Mohamed Ahmed, Thomas Edlich, Benedek Fabian, Zsolt Varszegi, Marwin Segler, Joshua Meyers, Marco Fiscato
Posted
May 20, 2021
10.26434/chemrxiv.14604720.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

High-throughput Computational Evaluation of Low Symmetry Pd2L4 Cages to Aid in System Design

, Authors: Andrew Tarzia, James Lewis, Kim Jelfs
Posted
May 20, 2021
10.26434/chemrxiv.14604294.v1
 
Category: Materials Science
,
Working Paper
, Title:

Thermal Expansion of Metal–Organic Framework Crystal–Glass Composites

, Authors: Christopher Ashling, Giulio I. Lampronti, Thomas J. F. Southern, Rachel Evans, Thomas Bennett
Posted
May 20, 2021
10.26434/chemrxiv.14597670.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Development of the First Covalent Monopolar Spindle Kinase 1 (MPS1/TTK) Inhibitor

, Authors: Ricardo Serafim, André Santiago, Caio dos Reis, Jessica Takarada, Priscila Mezzomo, Katlin Massirer, Martin P. Schwalm, Mark Kudolo, Stefan Gerstenecker, Apirat Chaikuad, Stefan Knapp, Stefan Laufer, Rafael Counago, Matthias Gehringer
Posted
May 20, 2021
10.26434/chemrxiv.14601264.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Arylazo-1,2,3-Triazoles: “Clicked” Photoswitches for Versatile Functionalization and Electronic Decoupling

, Authors: Dong Fang, Zhao-Yang Zhang, Tao LI
Posted
May 20, 2021
10.26434/chemrxiv.14604168.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reverse Regioselectivity in Reductive Ring Opening of Epoxide Enabled by Zirconocene and Photoredox Catalysis

, Authors: Junichiro Yamaguchi, Eisuke Ota, Marina Hirao, Kazuhiro Aida, Aiko Funabashi, Natsuhiko Sugimura
Posted
May 20, 2021
10.26434/chemrxiv.14605392.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Combined Paper-Based Substrates for Electrochemical Detection of Copper Ions in Serum

, Authors: Antonella Miglione, Stefano Cinti
Posted
May 20, 2021
10.26434/chemrxiv.14610600.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvation-Induced Onsager Reaction Field Rather than Double Layer Field Controls CO2 Reduction on Gold

, Authors: quansong zhu, Spencer Wallentine, Ganghua Deng, L. Robert Baker
Posted
May 20, 2021
10.26434/chemrxiv.14410655.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Bulky PNP Ligands Blocking Metal-Ligand Cooperation Allow for Isolation of Ru(0), and Lead to Catalytically Active Ru Complexes in Acceptorless Alcohol Dehydrogenation

, Authors: Shubham Deolka, Robert R. Fayzullin, Eugene Khaskin
Posted
May 20, 2021
10.26434/chemrxiv.14612262.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

3D Dense Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions

, Authors: Ankur Gupta, Krishnan Raghavachari
Posted
May 20, 2021
10.26434/chemrxiv.14612352.v1
 
Category: Nanoscience
,
Working Paper
, Title:

A Chemical Approach to 2D-2D Heterostructures Beyond Van Der Waals: High-Throughput On-Device Covalent Connection of MoS2 and Graphene

, Authors: Manuel Vázquez Sulleiro, Aysegul Develioglu, Ramiro Quirós-Ovies, Natalia Martín Sabanés, I. Jénnifer Gómez, Mariano Vera-Hidalgo, Víctor Sebastián, Jesús Santamaría, Enrique Burzurí, Emilio Pérez
Posted
May 20, 2021
10.26434/chemrxiv.14614032.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cluster Models of FeMoco with Sulfide and Carbyne Ligands: Effect of Interstitial Atom in Nitrogenase Active Site

, Authors: Linh Le, Gwendolyn Bailey, Anna Scott, Theodor Agapie
Posted
May 20, 2021
10.26434/chemrxiv.14614152.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Diffusion of CH4 and N2 in Barium-Exchanged Reduced Pore Zorite (Ba-RPZ) and Zeolite 4A

, Authors: Nicholas S. Wilkins, James A. Sawada, Arvind Rajendran
Posted
May 20, 2021
10.26434/chemrxiv.14526642.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Relay Dual Catalysis: Photoredox and NHC-Catalyzed Cross-Double C-H Functionalizations of Aldehydes and Alkenes

, Authors: MIng-Shang Liu, Lin Min, Bi-Hong Chen, Wei Shu
Posted
May 20, 2021
10.26434/chemrxiv.14601327.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Correcting Frost Diagram Misconceptions Using Interactive Frost Diagrams

, Authors: Kaitlyn Dutton, Mark C. Lipke
Posted
May 20, 2021
10.26434/chemrxiv.14602803.v1
 
Category: Energy
,
Working Paper
, Title:

Investigating “Lean” Electrodeposited Lithium and Sodium Metal for Hybrid Ion/Metal Carbon Composite Anodes

, Authors: David Kautz, Lei Tao, Linqin Mu, Muhammad Mominur Rahman, Chunguang Kuai, Zhifeng Zheng, Feng Lin
Posted
May 20, 2021
10.26434/chemrxiv.14614809.v1
 
Category: Chemical Education
,
Working Paper
, Title:

Chemistry and Racism: A Special Topics Course for Students Taking General Chemistry at Barnard College in Fall 2020

, Authors: Lauren Babb, Rachel Austin
Posted
May 21, 2021
10.26434/chemrxiv.14600136.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Profiling of Glycosphingolipids with SCDase Digestion and HPLC-FLD-MS

, Authors: Radhika Chakraberty, Bela Reiz, Christopher Cairo
Posted
May 21, 2021
10.26434/chemrxiv.14621181.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Radical Chain Monoalkylation of Pyridines

, Authors: Samuel Rieder, Camilo Meléndez, Kleni Mulliri, Philippe Renaud
Posted
May 21, 2021
10.26434/chemrxiv.14518038.v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Alternating substrate/ligand-metal coordination enables a low-energy pathway for C-O bond cleavage in the electrocatalytic reduction of carbon dioxide

, Authors: Hemlata Agarwala, Xiaoyu Chen, Julien R. Lyonnet, Ben A Johnson, Mårten Ahlquist, Sascha Ott
Posted
May 21, 2021
10.26434/chemrxiv.14035625.v2
 
Category: Materials Science
,
Working Paper
, Title:

Naturally Derived Organic Dyes for LED Lightings of High Color Rendering and Fidelity Index

, Authors: Yunping Huang, Theodore A. Cohen, Christine K. Luscombe
Posted
May 21, 2021
10.26434/chemrxiv.14607963.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Chemical Calculations of Lithium-Ion Battery Electrolyte and Interphase Species

, Authors: Evan Walter Clark Spotte-Smith, Samuel Blau, Xiaowei Xie, Hetal Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Persson
Posted
May 21, 2021
10.26434/chemrxiv.14226542.v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of Compound Synthesis Accessibility Based on Reaction Knowledge Graph

, Authors: Baiqing Li, Hongming Chen
Posted
May 21, 2021
10.26434/chemrxiv.14608296.v1
 
Category: Energy
,
Working Paper
, Title:

Life Cycle Assessment of Direct Air Carbon Capture and Storage with Low-Carbon Energy Sources

, Authors: Tom Terlouw, Karin Treyer, christian bauer, Marco Mazzotti
Posted
May 21, 2021
10.26434/chemrxiv.14346182.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Direction-Dependent Properties in Inverted Carbon Nitride Colloidal Glasses with Gradient Porosity

, Authors: Jochen Bahner, Lukas Dobler, Marvin Frisch, Lars Vogelsang, Helmut Cölfen, Sebastian Polarz
Posted
May 21, 2021
10.26434/chemrxiv.14616636.v1
 
Category: Energy
,
Working Paper
, Title:

Poly(ethylene Glycol-Block-2-Ethyl-2-Oxazoline) as Cathode Binder in Lithium-Sulfur Batteries

, Authors: Yu-Chuan Chien, Hohyoun Jang, Daniel Brandell, Matthew Lacey
Posted
May 21, 2021
10.26434/chemrxiv.14611908.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Role of Lewis Acids in Preventing the Degradation of Dithioester-Dormant Species in the RAFT Polymerization of Acrylamides in Methanol to Enable the Successful Dual Control of Molecular Weight and Tacticity

, Authors: Yuji Imamura, Shigeru Yamago
Posted
May 21, 2021
10.26434/chemrxiv.14622915.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Rh2(II)-Catalyzed Intermolecular N-Aryl Aziridination of Olefins using Nonactivated N-Atom Precursors

, Authors: Wrickban Mazumdar, Tianning Deng, Yuki Yoshinaga, Pooja B. Patel, Dana Malo, Tala Malo, Donald Wink, Tom Driver
Posted
May 24, 2021
10.26434/chemrxiv.14622462.v1
 
Category: Energy
,
Working Paper
, Title:

Open-shell Donors and Closed-shell Acceptors in Organic Solar Cells

, Authors: Zhongxin Chen, Yuan Li, Wenqiang Li, Weiya Zhu, Miao Zeng, Jingwen Wang, Xiaojin Zhang, Xiaobin Peng, Tian Du, Yunfeng Deng, Ren Zhang, Gongqiang Li, Jianhui Hou, fei huang, LI YUAN
Posted
May 24, 2021
10.26434/chemrxiv.14618622.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

(Bio-)Synthesis of the Aquatic Phytotoxin Cyanobacterin – A Paradigm for Furanolide Core Structure Assembly

, Authors: Paul D'Agostino, Catharina Julia Seel, Tanja Gulder, Tobias Gulder
Posted
May 24, 2021
10.26434/chemrxiv.14625774.v1
 
Category: Materials Science
,
Working Paper
, Title:

Cephalopods Inspired Rapid Self-Healing Nanoclay Composite Coatings with Oxygen Barrier and Super-Bubble-Phobic Properties

, Authors: Kengo Manabe, Yasuo Norikane, Emiko Koyama
Posted
May 24, 2021
10.26434/chemrxiv.14625993.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Materials Representation and Transfer Learning for Multi-Property Prediction

, Authors: Shufeng Kong, Dan Guevarra, Carla P. Gomes, John Gregoire
Posted
May 24, 2021
10.26434/chemrxiv.14612307.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Gamma Radiation Induced Contraction of Alkyne Modified Polymer Hydrogels

, Authors: Tobias Brevé, Huanhuan Liu, Antonia Denkova, Rienk Eelkema
Posted
May 24, 2021
10.26434/chemrxiv.14627328.v1
 
Category: Energy
,
Working Paper
, Title:

Chemical Modulation of Local Transition Metal Environment Enables Reversible Oxygen Redox in Mn-Based Layered Cathodes

, Authors: Muhammad Mominur Rahman, Scott McGuigan, Shaofeng Li, Lina Gao, Dong Hou, Zhijie Yang, Zhengrui Xu, Cheng-Jun Sun, Jue Liu, Xiaojing Huang, Xianghui Xiao, Yong Chu, Sami Sainio, Dennis Nordlund, Xueqian Kong, Yijin Liu, Feng Lin
Posted
May 24, 2021
10.26434/chemrxiv.14623908.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Neither Sphere nor Cube - Analyzing the Particle Shape Using Small-Angle Scattering and the Superball Model

, Authors: Dominique Dresen, Asmaa Qdemat, Dominika Zákutná, Erik Wetterskog, Emmanuel Kentzinger, Germán Salazar-Alvarez, Sabrina Disch
Posted
May 24, 2021
10.26434/chemrxiv.14632572.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Elucidation of Charge Contribution in Iridium-Chelated Hydrogen-Bonding Systems

, Authors: Barbora Balonova, Barry Blight
Posted
May 24, 2021
10.26434/chemrxiv.14633295.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Deep Learning Based Scaffold Hopping Strategy for the Design of Kinase Inhibitors

, Authors: Lizhao Hu, Yuyao Yang, Shuangjia Zheng, Jun Xu, Ting Ran, Hongming Chen
Posted
May 24, 2021
10.26434/chemrxiv.14633334.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Citizen-Led Sampling to Monitor Phosphate Levels in Freshwater Environments Using a Simple Paper Microfluidic Device

, Authors: Samantha Richardson, Alexander Iles, Jeanette M. Rotchell, Tim Charlson, Annabel Hanson, Mark Lorch, Nicole Pamme
Posted
May 24, 2021
10.26434/chemrxiv.14626920.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Theoretical Determination of Rate Constants from Excited-States: Application to Benzophenone

, Authors: Katsuyuki Shizu, Hironori Kaji
Posted
May 24, 2021
10.26434/chemrxiv.14635569.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning 3D-Resolved Prediction of Electrolyte Infiltration in Battery Porous Electrodes

, Authors: Abbos Shodiev, Marc Duquesnoy, Oier Arcelus, Mehdi Chouchane, Jianlin Li, Alejandro A. Franco
Posted
May 24, 2021
10.26434/chemrxiv.14635665.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning of Quasiparticle Energies in Molecules and Clusters

, Authors: Onur Çaylak, Björn Baumeier
Posted
May 24, 2021
10.26434/chemrxiv.14635896.v1
 
Category: Catalysis
,
Working Paper
, Title:

The Oxygen Reduction Reaction on Pt: Why Particle Size and Inter-particle Distance Matter

, Authors: Masanori Inaba, Alessandro Zana, Jonathan Quinson, Francesco Bizzotto, Carsten Dosche, Alexandra Dworzak, Mehtap Oezaslan, Søren Bredmose Simonsen, Luise Theil Kuhn, Matthias Arenz
Posted
May 24, 2021
10.26434/chemrxiv.14431001.v2
 
Category: Catalysis
,
Working Paper
, Title:

Elucidating Pt-Based Nanocomposite Catalysts for the Oxygen Reduction Reaction in Rotating Disk Electrode and Gas Diffusion Electrode Measurements

, Authors: Jia Du, Jonathan Quinson, Alessandro Zana, Matthias Arenz
Posted
May 24, 2021
10.26434/chemrxiv.14332901.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

TITANIA: Model Free Interpretation of Residual Dipolar Couplings in the context of Organic Compounds

, Authors: Felix Roth, Volker Schmidts, Christina Thiele
Posted
May 24, 2021
10.26434/chemrxiv.14636070.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Incomplete Data Sets in the Model Free Analysis of Experimental Residual Dipolar Couplings in Small Organic Compounds

, Authors: Felix Roth, Volker Schmidts, Jan Rettig, Christina Thiele
Posted
May 24, 2021
10.26434/chemrxiv.14636316.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Synthesis of Highly-Congested Tetralin-Fused Spirooxindoles with Hydroxyl Group: Net Oxygen Atom Induced Hydride Shift/cyclization Process.

, Authors: Dan Sakai, mizuki machida, Keiji Mori
Posted
May 24, 2021
10.26434/chemrxiv.14616882.v1
 
Category: Materials Science
,
Working Paper
, Title:

Preparation and Evaluation of Novel Bamboo-Polymer Composites

, Authors: Jayanta Ray, Leena Bhowmik
Posted
May 24, 2021
10.26434/chemrxiv.14618913.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Contrasting Effects of Inhibitors Li+ and Be2+ on Catalytic Cycle of Glycogen Synthase Kinase-3β

, Authors: David Reilley, Zaher Arraf, Anastassia N. Alexandrova
Posted
May 24, 2021
10.26434/chemrxiv.14637741.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

RE-SELEX: Restriction Enzyme-Based Evolution of Structure-Switching Aptamer Biosensors

, Authors: Aimee A. Sanford, Alexandra E. Rangel, Trevor A. Feagin, Robert G. Lowery, Hector Argueta-Gonzalez, Jennifer Heemstra
Posted
May 24, 2021
10.26434/chemrxiv.14541216.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Environmentally Sensitive Luminescence Reveals Spatial Confinement, Dynamics and Their Molecular Weight Dependence in a Polymer Glass

, Authors: Stephen Picken, Georgy Filonenko
Posted
May 24, 2021
10.26434/chemrxiv.14637756.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Steric and Electronic Effects of Ligand Substitution on Redox-Active Fe4S4-Based Coordination Polymers

, Authors: Omar Salinas, Jiaze Xie, Robert J. Papoular, Noah E. Horwitz, Erik Elkaim, Alexander S. Filatov, John Anderson
Posted
May 24, 2021
10.26434/chemrxiv.14638032.v1