Archive | ChemRxiv | Cambridge Open Engage

10.26434/chemrxiv.14512050.v1

Posted

May 03, 2021

Zhen Zhang, Sneha Ray, Leah Imlay, Lauren Callaghan, Hanspeter Niederstrasser, Prema Latha Mallipeddi, Bruce A. Posner, Dawn Wetzel, Margaret Phillips, Myles Smith

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

10.26434/chemrxiv.14515014.v1

Posted

May 03, 2021

Dhruba Poudel, Richard Taylor

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

10.26434/chemrxiv.14515539.v1

Posted

May 03, 2021

Chriso Thomas, Emer Foyle, Samuel Walker, Nicholas White

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

10.26434/chemrxiv.14515845.v1

Posted

May 03, 2021

Veejendra Yadav, Dasari L V K Prasad, Arpita Yadav, Maddali L N Rao

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

10.26434/chemrxiv.7791146.v5

Posted

May 03, 2021

Ashima Bajaj, Rishu Khurana, Md. Ehesan Ali

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

10.26434/chemrxiv.14518860.v1

Posted

May 03, 2021

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

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

10.26434/chemrxiv.14518632.v1

Posted

May 03, 2021

Shengli Jiang, Zhuo Xu, Medhavi Kamran, Stas Zinchik, Sidike Paheding, Armando McDonald, Ezra Bar-Ziv, Victor Zavala

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

10.26434/chemrxiv.14495388.v2

Posted

May 03, 2021

James Brown, Robert Lang, Tao Zeng

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

10.26434/chemrxiv.14519073.v1

Posted

May 03, 2021

Henry Lloyd-Laney, Martin Robinson, Alison Parkin, David Gavaghan

Comparison of Numerical and Analytical Approaches for Simulating Purely Sinusoidal Voltammetry

10.26434/chemrxiv.14519445.v1

Posted

May 03, 2021

Ludvik Olai Espeland, Charis Georgiou, Raphael Klein, Hemalatha Bhukya, Bengt Erik Haug, Jarl Underhaug, Prathama S. Mainkar, Ruth Brenk

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

10.26434/chemrxiv.14519037.v1

Posted

May 03, 2021

Jincy K. Vinod, Annelise K. Wanner, Elizabeth James, Kazunori Koide

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

10.26434/chemrxiv.14423579.v2

Posted

May 03, 2021

Matej Bubaš, J. Sancho Parramon

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

10.26434/chemrxiv.14519448.v1

Posted

May 03, 2021

Mehmet Aziz Yirik, Maria Sorokina, Christoph Steinbeck

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

10.26434/chemrxiv.14497959.v2

Posted

May 03, 2021

Sumit Bawari, Tharangattu Narayanan, Jagannath Mondal, Narayanan Tharangattu Narayanan

An Atomistic View of Electrodics at the Platinum Surface

10.26434/chemrxiv.14519880.v1

Posted

May 03, 2021

Sebastian Spicher, Eike Caldeweyher, Andreas Hansen, Stefan Grimme

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

10.26434/chemrxiv.13497135.v3

Posted

May 03, 2021

Steven Boggess, Shivaani Gandhi, Evan Miller

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

10.26434/chemrxiv.14522526.v1

Posted

May 03, 2021

Emily Mazeau, Priyanka Satpute, Katrin Blondal, Franklin Goldsmith, Richard West

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

10.26434/chemrxiv.13536893.v2

Posted

May 03, 2021

Sambit Kumar Das, Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan

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

10.26434/chemrxiv.14524890.v1

Posted

May 03, 2021

Boyli Ghosh, Ambar Banerjee, Lisa Roy, Rounak Nath, Rabindra Nath Manna Manna, Ankan Paul

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

10.26434/chemrxiv.14524977.v1

Posted

May 03, 2021

Jordi Bures, Alan Armstrong, Donna Blackmond

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

10.26434/chemrxiv.14519733.v1

Posted

May 03, 2021

Amjad Ayad Qatran AlKhdhairawi, Syahrul Imran, Nurhuda Manshoor, Geoffrey A. Cordell, Narendra Babu Shivanagere Nagojappa, Jean-Frédéric Weber, Amjad Ayad Qatran Al-Khdhairawi

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

10.26434/chemrxiv.14525430.v1

Posted

May 04, 2021

Sudarshan Vijay, Thomas Vagn Hogg, Johan Ehlers, Henrik Høgh Kristoffersen, Yu Katayama, Yang Shao-Horn, Ib Chorkendorff, Karen Chan, Brian Seger

Interaction of CO with Gold in an Electrochemical Environment

10.26434/chemrxiv.13138988.v2

Posted

May 04, 2021

Nicolás I. Neuman, Arijit Singha Hazari, Julia Beerhues, Fabio Doctorovich, Santiago E. Vaillard, Biprajit Sarkar

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

10.26434/chemrxiv.14527020.v1

Posted

May 04, 2021

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

Gen Hayase

10.26434/chemrxiv.14207252.v3

Posted

May 04, 2021

Prabhleen Kaur, Md. Ehesan Ali

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

10.26434/chemrxiv.14527185.v1

Posted

May 05, 2021

bumjoon seo, Zih-Yu Lin, Qiyuan Zhao, Michael Webb, Brett Savoie

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

10.26434/chemrxiv.14527299.v1

Posted

May 05, 2021

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

Yoshio Nishimoto

10.26434/chemrxiv.14197457.v3

Posted

May 05, 2021

Thomas Fellowes, JONATHAN WHITE

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

10.26434/chemrxiv.12345434.v2

Posted

May 05, 2021

Nicolaj Kofod, Lea Gundorff Nielsen, Thomas Just Sørensen

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

10.26434/chemrxiv.14096603.v3

Posted

May 05, 2021

Micael Davi Lima de Oliveira, Kelson Mota Teixeira de Oliveira

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

10.26434/chemrxiv.12044538.v5

Posted

May 05, 2021

Yasuhiro Fukuda, Marin Yokomine, Daisuke Kuroda, Kouhei Tsumoto, Jumpei Morimoto, Shinsuke Sando

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

10.26434/chemrxiv.14528625.v1

Posted

May 05, 2021

Francesca Pallini, Sara Mattiello, Marco Cassinelli, Pietro Rossi, Sara Mecca, Mauro Sassi, Guglielmo Lanzani, Mario Caironi, Luca Beverina

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

10.26434/chemrxiv.14528826.v1

Posted

May 05, 2021

Hua Chen, Laura Voigt, Mariusz Kubus, Dmytro Mihrin, Susanne Mossin, René Wugt Larsen, Søren Kegnæs, Stergios Piligkos, Kasper Pedersen

Magnetic Archimedean Tessellations in Metal-Organic Frameworks

10.26434/chemrxiv.14529090.v1

Posted

May 05, 2021

Amit Kumar, Daniel King, Victor W. Day, James Blakemore

Incorporation of [CpRh] and [CpIr] Species into Heterobimetallic Complexes via Protonolysis Reactivity and Dioximato Chelation

10.26434/chemrxiv.14529315.v1

Posted

May 05, 2021

Zhongxin Chen, Yuan Li, Weiya Zhu, zejun wang, Wenqiang Li, Miao Zeng, fei huang, LI YUAN

Aggregation-Induced Radical of Donor-Acceptor Organic Semiconductors

10.26434/chemrxiv.14529483.v1

Posted

May 05, 2021

Maristella Alessio, Anna Krylov

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

10.26434/chemrxiv.14529585.v1

Posted

May 05, 2021

Spencer J. Sabatino, Andrew Paluch

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

10.26434/chemrxiv.14529861.v1

Posted

May 05, 2021

Yu Liu, Cole Mathis, stuart Marshall, Michał Dariusz Bajczyk, Liam Wilbraham, Leroy Cronin

Exploring and Mapping Chemical Space with Molecular Assembly Trees

10.26434/chemrxiv.13476597.v2

Posted

May 05, 2021

Sudarshan Vijay, Henrik Høgh Kristoffersen, Yu Katayama, Yang Shao-Horn, Ib Chorkendorff, Brian Seger, Karen Chan

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

10.26434/chemrxiv.14525496.v2

Posted

May 05, 2021

Nathanael Kazmierczak, Ruben Mirzoyan, Ryan Hadt

The Impact of Ligand Field Symmetry on Molecular Qubit Coherence

10.26434/chemrxiv.14531694.v1

Posted

May 05, 2021

Kohei Fujiyoshi, Shigehiro Kawashima, Kenzo Yamatsugu, Motomu Kanai

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

10.26434/chemrxiv.14531847.v1

Posted

May 05, 2021

Jessica Wahlers, Jèssica Margalef, Eric Hansen, Armita Bayesteh, Paul Helquist, Montserrat Diéguez, Oscar Pàmies, Olaf Wiest, Per-Ola Norrby

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

10.26434/chemrxiv.14534388.v1

Posted

May 06, 2021

Yuteng Wu, Teresa Bertran Domingo, James Rowley, Ewen D. D. Calder, Dhira Joshi, Louise Walport

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

10.26434/chemrxiv.14534688.v1

Posted

May 06, 2021

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

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

10.26434/chemrxiv.14535279.v1

Posted

May 06, 2021

Megan Greaves, Thomas O. Ronson, Feliu Maseras, David Nelson

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

10.26434/chemrxiv.14535315.v1

Posted

May 06, 2021

Sarah Ackenhusen, Ye Wang, Stephanie W. Chun, Alison Narayan

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

10.26434/chemrxiv.14535282.v1

Posted

May 06, 2021

Mao Komura, Takuji Ogawa, Yosuke Tani

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

10.26434/chemrxiv.14527002.v1

Posted

May 06, 2021

Chemical Engineering and Industrial Chemistry

Pauli Losoi, Jukka Konttinen, Ville Santala

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

10.26434/chemrxiv.14535750.v1

Posted

May 06, 2021

Satish Malwal, Kyung-Hwa Baek, Trong-Nhat Phan, Hyeryon Lee, Zhu-Hong Li, Silvia N. J. Moreno, Joo Hwan No, Eric Oldfield

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

10.26434/chemrxiv.14538267.v1

Posted

May 06, 2021

Hanyu Ma, Rakesh Sharma, Stefan Welzel, M.C.M. van de Sanden, Michail Tsampas, William F. Schneider

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

10.26434/chemrxiv.14538426.v1

Posted

May 06, 2021

Oisin Shiels, Matthew Prendergast, John Savee, David Osborn, C. A. Taatjes, Stephen Blanksby, Gabriel da Silva, Adam Trevitt

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

10.26434/chemrxiv.14538516.v1

Posted

May 06, 2021

Liuqun Gu, Meifeng Wang, Hui Li, Kai Ni Teh, Yiqun Li, Ye Liu

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

10.26434/chemrxiv.7257212.v4

Posted

May 06, 2021

4n+2=6n?

Aristides Zdetsis

10.26434/chemrxiv.13513731.v2

Posted

May 06, 2021

Agriculture and Food Chemistry

Winnie Faustinelie, Ken Chi Lik Lee

Nutritional Analysis of Biovalorisaton of Homogeneous Food Processing By-products

10.26434/chemrxiv.14540178.v1

Posted

May 06, 2021

Warda Rahim, Jonathan Skelton, David Scanlon

Ca4Sb2O and Ca4Bi2O: Two Promising Mixed-Anion Thermoelectrics

10.26434/chemrxiv.14541801.v1

Posted

May 06, 2021

Amy J. Thompson, Jason Price, John McMurtrie, Jack Clegg

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

10.26434/chemrxiv.14532033.v1

Posted

May 07, 2021

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

Yu Wang, Lena Simine

10.26434/chemrxiv.14540742.v1

Posted

May 07, 2021

Mathieu Dupré, Magalie Duchateau, Rebecca Sternke-Hoffmann, Amelie Boquoi, Christian Malosse, Roland Fenk, Rainer Haas, Alexander Buell, Martial Rey, Julia Chamot-Rooke

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

10.26434/chemrxiv.14541711.v1

Posted

May 07, 2021

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

Modular Integration of Hydrogel Neural Interfaces

10.26434/chemrxiv.14541432.v1

Posted

May 07, 2021

Anne-Déborah C. Nguindjel, Peter A. Korevaar

Self-sustained Marangoni Flows Driven by Chemical Reactions

10.26434/chemrxiv.14535930.v1

Posted

May 07, 2021

Alice Wong, Nicholas Fastuca, Victor Mak, Jeff Kerkovius, Susan Stevenson, Sarah Reisman

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

10.26434/chemrxiv.14517063.v2

Posted

May 07, 2021

Konstantinos Konstantinidis, Ioannis Karakasiliοtis, Kostas Anagnostopoulos, Georgios Boulougouris

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

10.26434/chemrxiv.14458962.v2

Posted

May 07, 2021

Maciej Łojkowski, Adrian Chlanda, Emilia Choińska, Wojciech Swieszkowski

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

10.26434/chemrxiv.14054033.v7

Posted

May 07, 2021

Xiaoyi Chen, Zehuan Huang, Guanglu Wu, Kamil Sokłolowski, Katherine King, Jade McCune, Oren Scherman

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

10.26434/chemrxiv.14538345.v1

Posted

May 07, 2021

Tatsiana Shalima, Kamini A. Mishra, Sandra Kaabel, Lukas Ustrnul, Simona Bartkova, Kaia Tõnsuaadu, Ivo Heinmaa, Riina Aav

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

10.26434/chemrxiv.14458854.v2

Posted

May 07, 2021

Tomoaki Terabayashi, Eiichi Kayahara, Yoshiyuki Mizuhata, Norihiro Tokitoh, Toru Nishinaga, Tatsuhisa Kato, Shigeru Yamago

Synthesis of Twisted [N]Cycloparaphenylenes by Alkene Insertion

10.26434/chemrxiv.14547384.v1

Posted

May 07, 2021

Lewis Mervin, Maria-Anna Trapotsi, Avid M. Afzal, Ian Barrett, Andreas Bender, Ola Engkvist

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

10.26434/chemrxiv.14544291.v1

Posted

May 07, 2021

Tony Jin, Tracy Liu, Shuaibing Jiang, Vladimir Michaelis, David Kurdyla, Brittney A. Klein, Edmond Lam, Jianyu Liu, Audrey Moores

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

10.26434/chemrxiv.14541909.v1

Posted

May 07, 2021

Siew Ting Melissa Tan, Scott Tom Keene, Alexander Giovannitti, Armantas Melianas, Maximilian Moser, Iain McCulloch, Alberto Salleo

Operation Mechanism of Organic Electrochemical Transistors as Redox Chemical Transducers

10.26434/chemrxiv.14546946.v1

Posted

May 07, 2021

Kensuke Suga, Takuya Yamakado, Shohei Saito

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

10.26434/chemrxiv.14547396.v1

Posted

May 07, 2021

Jonathan Ellis, Meghan Campbell, Prasanth Kumar, Craig Bingman, Andrew Buller, Eric Geunes

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

10.26434/chemrxiv.14544666.v1

Posted

May 07, 2021

Gregory D. Bowden, Nantanat Chailanggar, Bernd J. Pichler, Andreas Maurer

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

10.26434/chemrxiv.14547342.v1

Posted

May 07, 2021

Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo

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

10.26434/chemrxiv.14546841.v1

Posted

May 07, 2021

Xiang Ma, Zi-Ang Yan, Xiaohan Lin, Siyu Sun, He Tian

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

10.26434/chemrxiv.14544639.v1

Posted

May 07, 2021

Suryansh Singh, Hanna Lyle, Luca D'Amario, Elena Magnano, Ilya Vinogradov, Tanja Cuk

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

10.26434/chemrxiv.14550912.v1

Posted

May 07, 2021

Lydia Stariha, Dewey G. McCafferty

Discovery of the Class I Antimicrobial Lasso Peptide Arcumycin

10.26434/chemrxiv.14544213.v1

Posted

May 10, 2021

Nanna Holmgaard List, Chey Marcel Jones, Todd J. Martínez

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

10.26434/chemrxiv.14544555.v1

Posted

May 10, 2021

Zi Yao, Donald Caldwell, Anna Love, Bethany Kolbaba-Kartchner, Jeremy Mills, Martin Schnermann, Jennifer Prescher

Coumarin Luciferins and Mutant Luciferases for Robust Multicomponent Bioluminescence Imaging

10.26434/chemrxiv.14544630.v1

Posted

May 10, 2021

David Kreutter, Philippe Schwaller, Jean-Louis Reymond

Predicting Enzymatic Reactions with a Molecular Transformer

10.26434/chemrxiv.13161359.v2

Posted

May 10, 2021

Leonardo Evaristo de Sousa, Piotr de Silva

A Unified Framework for Photophysical Rate Calculations in TADF Molecules

10.26434/chemrxiv.14545968.v1

Posted

May 10, 2021

Ali Hassan, Asnake Sahele Haile, Theodore Tzedakis, Heine Anton Hansen, Piotr de Silva

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

10.26434/chemrxiv.14546847.v1

Posted

May 10, 2021

Mark A. Hix, Emmett M. Leddin, G. Andres Cisneros

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

10.26434/chemrxiv.14343137.v2

Posted

May 10, 2021

Chey Jones, Nanna Holmgaard List, Todd J. Martínez

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

10.26434/chemrxiv.14551206.v1

Posted

May 10, 2021

Stefan Seritan, Yuanheng Wang, Jason E. Ford, alessio Valentini, Tom Gold, Todd J. Martínez

InteraChem: Virtual Reality Visualizer for Reactive Interactive Molecular Dynamics

10.26434/chemrxiv.14551266.v1

Posted

May 10, 2021

Bailu Yan, Xinchun Ran, Yaoyukun Jiang, Sarah K. Torrence, Li Yuan, Qianzhen Shao, Zhongyue Yang

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

10.26434/chemrxiv.14551332.v1

Posted

May 10, 2021

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

Steven Liu, Devon Renock

10.26434/chemrxiv.14551329.v1

Posted

May 10, 2021

Yiran Huang, Hanah Na, Liang Sun, Karna Terpstra, Kai Gui, Zhengxin Yu, Liviu M. Mirica

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

10.26434/chemrxiv.13606034.v1

Posted

May 10, 2021

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

Photoinduced Copper-Catalyzed Asymmetric C-O Cross-Coupling

10.26434/chemrxiv.14546901.v1

Posted

May 10, 2021

Leyan Wang, Geok Leng Seah, Yun Li, Wei Han Tu, Edward W. Corcoran, Adam K. Usadi, Jonathan M. McConnachie, Hock Guan Ong, Kwan Tan

Ultrafast Crystallization of Ordered Mesoporous Metal Oxides and Carbon in Seconds

10.26434/chemrxiv.14554257.v1

Posted

May 10, 2021

Edouard Querel, Ieuan Seymour, Andrea Cavallaro, Qianli Ma, Frank Tietz, Ainara Aguadero

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

10.26434/chemrxiv.14535966.v2

Posted

May 10, 2021

Vera P. Demertzidou, Alexandros Zografos

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

10.26434/chemrxiv.14554794.v1

Posted

May 10, 2021

Jean-Rémy Marchand, Bernard Pirard, Peter Ertl, Finton Sirockin

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

10.26434/chemrxiv.12806819.v3

Posted

May 10, 2021

Sebastian Ehlert, Marcel Stahn, Sebastian Spicher, Stefan Grimme

A Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods

10.26434/chemrxiv.14555355.v1

Posted

May 10, 2021

Gael Donval, Calum Hand, James Hook, Emiko Dupont, Malena Sabate Landman, Malina Freitag, Matthew Lennox, Tina Düren

Autonomous Exploration and Identification of High Performing Adsorbents using Active Learning

10.26434/chemrxiv.14555706.v1

Posted

May 10, 2021

Jianbang Xiang, Jiayuan Hao, Elena Austin, Jeff Shirai, Edmund Seto

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

10.26434/chemrxiv.14525898.v1

Posted

May 10, 2021

Felix Ott, Kersten S. Rabe, Christof M Niemeyer, Gudrun Gygli

Towards Reproducible Enzyme Modeling with Isothermal Titration Calorimetry

10.26434/chemrxiv.14555874.v1

Posted

May 10, 2021

Lukas Turcani, Andrew Tarzia, Filip Szczypiński, Kim Jelfs

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

10.26434/chemrxiv.14179022.v2

Posted

May 10, 2021

Jaeyeon Hwang, Brandon Q. Mercado, Scott Miller

Chirality-Matched Catalyst-Controlled Macrocyclization Reactions

10.26434/chemrxiv.14556006.v1

Posted

May 10, 2021

Nicholas Francia, Louise Price, Matteo Salvalaglio

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

10.26434/chemrxiv.14556072.v1

Posted

May 10, 2021

Fangxu Sun, Suttipong Suttapitugsakul, Ronghu Wu

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

10.26434/chemrxiv.14556180.v1

Posted

May 10, 2021

Giuseppe Faudone, Whitney Kilu, Xiaomin Ni, Apirat Chaikuad, Sridhar Sreeramulu, Pascal Heitel, Harald Schwalbe, Stefan Knapp, Manfred Schubert-Zsilavecz, Jan Heering, Daniel Merk

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

10.26434/chemrxiv.14558121.v1

Posted

May 10, 2021

Spencer A. Reisbick, Yichao Zhang, Jialiang Chen, Paige Engen, David Flannigan

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

10.26434/chemrxiv.14357342.v2

Posted

May 10, 2021

Report on an NIH Workshop on Ultralarge Chemistry Databases

Wendy Warr

10.26434/chemrxiv.14554803.v1

Posted

May 10, 2021

Yujue Wang, Truc T. Huynh, Nilantha Bandara, Hong-Jun Cho, Buck E. Rogers, Liviu M. Mirica

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

10.26434/chemrxiv.14191862.v1

Posted

May 11, 2021

Wagner Richter, Leonardo J. Duarte, Roy E. Bruns

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

10.26434/chemrxiv.14555532.v1

Posted

May 11, 2021

Alexander Caschera, JULIE MCAULEY, Youry Kim, DAMIAN PURCELL, Jasper Rymenants, Daniel Foucher

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

10.26434/chemrxiv.14555796.v1

Posted

May 11, 2021

Yiran Huang, Liang Sun, Liviu M. Mirica

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

10.26434/chemrxiv.14191865.v1

Posted

May 11, 2021

Oscar Urquidi, Johanna Brazard, Natalie LeMessurier, Lena Simine, Takuji Adachi

Optical Spectroscopy of Crystal Nucleation One Nucleus at a Time

10.26434/chemrxiv.14317649.v2

Posted

May 11, 2021

Bing Yan, Changxia Shi, Gregg T. Beckham, Eugene Y.-X. Chen, Yuriy Román-Leshkov

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

10.26434/chemrxiv.14525619.v1

Posted

May 11, 2021

Kristina Chang, Han Wang, Sonia Marggi Poullain, David Prendergast, Daniel Neumark, Stephen Leone

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

10.26434/chemrxiv.14560731.v1

Posted

May 11, 2021

Dongyang Chen, Yu Kusakabe, Yongxia Ren, Dianming Sun, P Rajamalli, Yoshimasa Wada, Katsuaki Suzuki, Hironori Kaji, Eli Zysman-Colman

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

10.26434/chemrxiv.14560860.v1

Posted

May 11, 2021

Viraj Bagal, Rishal Aggarwal, P. K. Vinod, U. Deva Priyakumar

LigGPT: Molecular Generation using a Transformer-Decoder Model

10.26434/chemrxiv.14561901.v1

Posted

May 11, 2021

Lucas Karas, Chia-Hua Wu, Judy Wu

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

10.26434/chemrxiv.14562069.v1

Posted

May 11, 2021

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

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

10.26434/chemrxiv.14546412.v1

Posted

May 11, 2021

Youngsuk Kim, Jung Eun Byeon, Gu Yoon Jeong, Seoung Su Kim, Hayoung Song, Eunsung Lee

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

10.26434/chemrxiv.12732011.v2

Posted

May 11, 2021

Abd Al-Aziz Abu-Saleh, Arpita Yadav, Raymond A. Poirier

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

10.26434/chemrxiv.14130353.v2

Posted

May 11, 2021

Alexander Uttry, Sourjya Mal, Manuel van Gemmeren

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

10.26434/chemrxiv.14537865.v2

Posted

May 11, 2021

Hama Nadhom, Yusheng Yuan, Polla Rouf, Niclas Solin, Henrik Pedersen

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

10.26434/chemrxiv.14386547.v2

Posted

May 11, 2021

Takahiro Suzuki, Soichiro Watanabe, Wataru Ikeda, Susumu Kobayashi, Keiji Tanino

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

10.26434/chemrxiv.14221748.v2

Posted

May 11, 2021

Manuel López Ortiz, Ricardo A Zamora, Marina Inés Giannotti, Chen Hu, Roberta Croce, Pau Gorostiza, Manuel López-Ortiz

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

10.26434/chemrxiv.14556048.v1

Posted

May 11, 2021

jun wang, Lluís Blancafort

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

10.26434/chemrxiv.14528664.v2

Posted

May 11, 2021

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

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

10.26434/chemrxiv.14558814.v1

Posted

May 11, 2021

Mikiko Tsudome, Mikako Tachioka, Miwako Tsuda, Yoshihiro Takaki, Shigeru Deguchi

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

10.26434/chemrxiv.14562654.v1

Posted

May 11, 2021

Randolph Singh, Adelene Lai, Jessy Krier, Todor Kondić, Philippe Diderich, Emma Schymanski

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

10.26434/chemrxiv.14564301.v1

Posted

May 11, 2021

Stephan Förster, Jürgen Groll, Benjamin Reineke, Stephan Hauschild, Ilona Paulus, Jonas Hazur, Madita Vollmer, Gültekin Tamgüney, Aldo Boccacini

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

10.26434/chemrxiv.14564508.v1

Posted

May 11, 2021

Michael Gerlt, Peter Ruppen, Moritz Leuthner, Sven Panke, Jürg Dual

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

10.26434/chemrxiv.14564529.v1

Posted

May 11, 2021

Yu-Chang Liu, Zhong-Liu Wu, Jan Deska

Coding Synthetic Chemistry Strategies into Bacterial Designer Cells

10.26434/chemrxiv.14564919.v1

Posted

May 11, 2021

HONGXING LIANG, Min Xu, Edouard Asselin

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

10.26434/chemrxiv.14566656.v1

Posted

May 11, 2021

Andreas Boelke, Thomas Kuczmera, Enno Lork, Boris Nachtsheim

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

10.26434/chemrxiv.14567472.v1

Posted

May 11, 2021

Active Knowledge Extraction from Cyclic Voltammetry

Kiran Vaddi, Olga Wodo

10.26434/chemrxiv.14569035.v1

Posted

May 12, 2021

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

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

10.26434/chemrxiv.14569008.v1

Posted

May 12, 2021

Jun Huang, Jennifer Laaser

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

10.26434/chemrxiv.14569461.v1

Posted

May 12, 2021

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

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

10.26434/chemrxiv.14571573.v1

Posted

May 12, 2021

Jan Deska, Christina Jäger

Enzymatic C-N Bond Formation via Aerobic Nitroso Ene Reactions

10.26434/chemrxiv.14562048.v1

Posted

May 12, 2021

Kostas Papadopoulos, Kathryn A. Giblin, Jon Paul Janet, Atanas Patronov, Ola Engkvist

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

10.26434/chemrxiv.14572050.v1

Posted

May 12, 2021

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

Madhusudan Verma

10.26434/chemrxiv.12228362.v7

Posted

May 12, 2021

Dong Hyeon Mok, Seoin Back

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

10.26434/chemrxiv.14560581.v2

Posted

May 12, 2021

Lukas Hoff, Simon Schnell, Andrea Tomio, Anthony Linden, Karl Gademann

Cross-coupling Reactions of Monosubstituted Tetrazines

10.26434/chemrxiv.14555151.v1

Posted

May 12, 2021

Nastassia A. Varabyeva, Maryia V. Barysevich, Yauhen Aniskevich, Alaksiej Hurski

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

10.26434/chemrxiv.14573148.v1

Posted

May 12, 2021

Samuel Newman-Stonebraker, Sleight Smith, Julia Borowski, Ellyn Peters, Tobias Gensch, Heather Johnson, Matthew Sigman, Abigail Doyle

Linking Mechanistic Analysis of Catalytic Reactivity Cliffs to Ligand Classification

10.26434/chemrxiv.14388557.v1

Posted

May 12, 2021

Magdalena Roth, Oliver Seitz

A Self-Immolative Molecular Beacon for Amplified Nucleic Acid Detection

10.26434/chemrxiv.14573712.v1

Posted

May 12, 2021

Jean-Luc Rukundo, Sven Kochmann, Tong Ye Wang, Nikita A. Ivanov, J.C. Yves Le Blanc, Boris I. Gorin, Sergey N. Krylov

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

10.26434/chemrxiv.14574315.v1

Posted

May 12, 2021

Agnès Pellissier-Tanon, Gabriel Morgado, Ludovic Jullien, Annie Lemarchand

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

10.26434/chemrxiv.14572935.v1

Posted

May 13, 2021

Prabhat Ranjan, Serena Pillitteri, Guglielmo Coppola, Monica Oliva, Erik V. Van der Eycken, Upendra K. Sharma

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

10.26434/chemrxiv.14575500.v1

Posted

May 13, 2021

Marvin Kraft, Lara Gronych, Theodosios Famprikis, Wolfgang Zeier

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

10.26434/chemrxiv.14576802.v1

Posted

May 13, 2021

Ashwin Kumar Rajagopalan, Camille Petit

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

10.26434/chemrxiv.14578497.v1

Posted

May 13, 2021

Sayantan Tripathy, Arunansu Talukdar, Goutam Pramanik, P. V. Rajesh, Souradyuti Ghosh

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

10.26434/chemrxiv.14579127.v1

Posted

May 13, 2021

Jennifer Morvan, Tom McBride, Idriss Curbet, Sophie Colombel-Rouen, Thierry Roisnel, Christophe Crévisy, Duncan L. Browne, Marc MAUDUIT

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

10.26434/chemrxiv.14579133.v1

Posted

May 13, 2021

Hongyu Chen, Shigeru Yamaguchi, Yuya Morita, Hiroyasu Nakao, Xiangning Zhai, Yohei Shimizu, Harunobu Mitsunuma, Motomu Kanai

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

10.26434/chemrxiv.14579169.v1

Posted

May 13, 2021

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

Yuke Li, Zhi-Feng Liu

10.26434/chemrxiv.14579232.v1

Posted

May 13, 2021

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

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

10.26434/chemrxiv.14345681.v3

Posted

May 13, 2021

Dimitri Abrahamsson, Aolin Wang, Ting Jiang, Miaomiao Wang, Aditya Siddharth, Rachel Morello-Frosch, June-Soo Park, Marina Sirota, Tracey J. Woodruff, Dimitri Panagopoulos Abrahamsson

A comprehensive non-targeted analysis study of the prenatal exposome

10.26434/chemrxiv.13093457.v2

Posted

May 13, 2021

Ariel Gale, Eugen Hruska, Fang Liu

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

10.26434/chemrxiv.14538576.v2

Posted

May 13, 2021

William I. Nicholson, Fabien Barreteau, Jamie Leitch, Riley Payne, Ian Priestley, Edouard Godineau, Claudio Battilocchio, Duncan Browne

Direct Amidation of Esters via Ball Milling

10.26434/chemrxiv.14556153.v2

Posted

May 13, 2021

Nery Villegas-Escobar, Javier Martínez, Ricardo A. Matute, Sebastian Saltarini, constantin G. daniluc, Lutz. H. Gade, Rene S. Rojas

Trapping an Unusual Pentacoordinate Carbon Atom in a Neutral Trialuminum Complex

10.26434/chemrxiv.14552553.v2

Posted

May 13, 2021

stéphane Baeriswyl, Hippolyte Personne, Ivan Di Bonaventura, Thilo Köhler, Christian van Delden, Achim Stocker, Sacha Javor, Jean-Louis Reymond

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

10.26434/chemrxiv.14052293.v3

Posted

May 13, 2021

Shree Sowndarya S. V., Peter St. John, Robert Paton

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

10.26434/chemrxiv.14585934.v1

Posted

May 13, 2021

Gregory D. Bowden, Sophie Stotz, Johannes Kinzler, Christian Geibel, Michael Laemmerhofer, Bernd J. Pichler, Andreas Maurer

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

10.26434/chemrxiv.14587401.v1

Posted

May 13, 2021

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

liu wenzhong, Li hualan

10.26434/chemrxiv.14587656.v1

Posted

May 13, 2021

SHREE DEVI MS, SATHIYARAJESWARAN P, Mohanasrinivasan V, SUBATHRADEVI C, Ramaswamy RS, Kadarkarai Kanakavalli, Dr SHREE DEVI

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

Version undefined posted 14 May 2021

Posted

May 14, 2021

10.26434/chemrxiv.14579535.v1

Yutaka Tsujimoto, Satoru Hiwa, Yushi Nakamura, Yohei Oe, Tomoyuki Hiroyasu

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

10.26434/chemrxiv.14569545.v3

Posted

May 17, 2021

John Pham, Cole Jarczyk, Eamon Reynolds, Sophie Kelly, Thao Kim, Tianyi He, Jason Keith, Anthony Chianese

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

10.26434/chemrxiv.13618988.v2

Posted

May 17, 2021

Duwage Perera, jayendran Rasaiah

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

10.26434/chemrxiv.14593740.v1

Posted

May 17, 2021

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

Amar Raj, Ankur Gupta

10.26434/chemrxiv.14594568.v1

Posted

May 17, 2021

Jingchun Wang, DaDi Zhang, Rui-Xue Xu, ChiYung Yam, GuanHua Chen, Xiao Zheng

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

10.26434/chemrxiv.14595321.v1

Posted

May 17, 2021

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

Veejendra Yadav

10.26434/chemrxiv.13502571.v3

Posted

May 17, 2021

Zeyu Liu, Xia Wang, Tian Lu, Aihua Yuan, Xiufen Yan

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

10.26434/chemrxiv.14601168.v1

Posted

May 18, 2021

Wanutcha Lorpaiboon, Taweetham Limpanuparb

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

10.26434/chemrxiv.14571546.v1

Posted

May 18, 2021

Masato Ito,, Mika Sakai, Naoki Ando, Shigehiro Yamaguchi

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

10.26434/chemrxiv.14578320.v1

Posted

May 18, 2021

William Ndugire, N. G. Hasitha Raviranga, Jingzhe Lao, Olof Ramstrom, Mingdi Yan

Gold Nanoclusters as Nano-Antibiotic Auranofin Analogues

10.26434/chemrxiv.14582913.v1

Posted

May 18, 2021

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

Magnetic control over the fractal dimension of supramolecular rod networks

10.26434/chemrxiv.12762269.v2

Posted

May 18, 2021

Ivan Khokhlov, Lev Krasnov, Maxim Fedorov, Sergey Sosnin

Image2SMILES: Transformer-based Molecular Optical Recognition Engine

10.26434/chemrxiv.14602716.v1

Posted

May 18, 2021

Son Tung Ngo, Trung Hai Nguyen, Duc-Hung Pham, Nguyen Thanh Tung, Pham Cam Nam

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

10.26434/chemrxiv.14377361.v4

Posted

May 18, 2021

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

Roland Hermann Pawelke

10.26434/chemrxiv.10031972.v3

Posted

May 19, 2021

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

Roland Hermann Pawelke

10.26434/chemrxiv.13514467.v2

Posted

May 19, 2021

Yangjie Li, Kai-Hung Huang, Nicolás Morato, R. Graham Cooks

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

10.26434/chemrxiv.14607771.v1

Posted

May 19, 2021

Kejia Yan, Vivian Triana, Sunil Vasu Kalmady, Kwami Aku-Dominguez, Sharyar Memon, Alex Brown, Russell Greiner, Ratmir Derda

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

10.26434/chemrxiv.14609670.v1

Posted

May 19, 2021

Mahmoud Tarek Sanad, Claudio Alter, Pascal Detampel, Tomaz Einfalt, Jörg Huwyler

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

10.26434/chemrxiv.14604921.v1

Posted

May 19, 2021

Isabela Cavalcante, María Claudia Marchi, Fernando Sigoli, Paulo Cesar de Sousa Filho, Beatriz C. Barja, RENE NOME

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

10.26434/chemrxiv.14609985.v1

Posted

May 19, 2021

Eunju Nam, Jiyong Park, Yuxi Lin, Hyunsu Do, Jinju Han, Young Ho Lee, Mu-Hyun Baik, Mi Hee Lim

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

10.26434/chemrxiv.14610261.v1

Posted

May 19, 2021

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

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

10.26434/chemrxiv.14588997.v1

Posted

May 19, 2021

Carolina Muñoz-Gonzalez, Marine Brulé, Christophe Martin, Gilles Feron, Francis Canon, CAROLINA MUNOZ

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

10.26434/chemrxiv.14595606.v1

Posted

May 19, 2021

Bahaa Jawad, Puja Adhikari, Rudolf Podgornik, Wai-Yim Ching

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

10.26434/chemrxiv.14582484.v1

Posted

May 19, 2021

bertan ozdogru, Younghwan Cha, Vijay Murugesan, Min-Kyu Song, ozgur capraz

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

10.26434/chemrxiv.14579259.v1

Posted

May 19, 2021

Wenjia Gu, Yiwu Zheng, Taras Pogorelov, Satish K. Nair, Eric W. Schmidt

Control of Nucleophile Chemoselectivity in Cyanobactin YcaO Heterocyclases PatD and TruD

10.26434/chemrxiv.14594562.v1

Posted

May 19, 2021

Amanda Wang, Ryan Kingsbury, Matthew McDermott, Matthew Horton, Anubhav Jain, Shyue Ping Ong, Shyam Dwaraknath, Kristin Persson

A Framework for Quantifying Uncertainty in DFT Energy Corrections

10.26434/chemrxiv.14593476.v1

Posted

May 19, 2021

Federico J. Hernández, Rachel Crespo Otero

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

10.26434/chemrxiv.14575992.v1

Posted

May 19, 2021

Sunidhi Shetty, Naresh Yandrapalli, Kerstin Pinkwart, Dorothee Krafft, Tanja Vidaković-Koch, Ivan Ivanov, Tom Robinson

Directed Signaling Cascades in Monodisperse Artificial Eukaryotic Cells

10.26434/chemrxiv.14593518.v1

Posted

May 19, 2021

Evan Gardner, Sean C. Marguet, Caitlyn Cobb, Dominic Pham, Jeffery A. Bertke, Hannah S. Shafaat, Timothy H. Warren

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

10.26434/chemrxiv.14604483.v1

Posted

May 19, 2021

Bo Song, Xiangyi Li, Anjun Qin, Ben Zhong Tang

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

10.26434/chemrxiv.14601729.v1

Posted

May 19, 2021

Ajay Gautam, Michael Ghidiu, Emmanuelle Suard, Marvin Kraft, Wolfgang Zeier

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

10.26434/chemrxiv.14607411.v1

Posted

May 20, 2021

Héléna Alexandra Gaspar, Mohamed Ahmed, Thomas Edlich, Benedek Fabian, Zsolt Varszegi, Marwin Segler, Joshua Meyers, Marco Fiscato

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

10.26434/chemrxiv.14604720.v1

Posted

May 20, 2021

Andrew Tarzia, James Lewis, Kim Jelfs

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

10.26434/chemrxiv.14604294.v1

Posted

May 20, 2021

Christopher Ashling, Giulio I. Lampronti, Thomas J. F. Southern, Rachel Evans, Thomas Bennett

Thermal Expansion of Metal–Organic Framework Crystal–Glass Composites

10.26434/chemrxiv.14597670.v1

Posted

May 20, 2021

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

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

10.26434/chemrxiv.14601264.v1

Posted

May 20, 2021

Dong Fang, Zhao-Yang Zhang, Tao LI

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

10.26434/chemrxiv.14604168.v1

Posted

May 20, 2021

Junichiro Yamaguchi, Eisuke Ota, Marina Hirao, Kazuhiro Aida, Aiko Funabashi, Natsuhiko Sugimura

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

10.26434/chemrxiv.14605392.v1

Posted

May 20, 2021

Antonella Miglione, Stefano Cinti

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

10.26434/chemrxiv.14610600.v1

Posted

May 20, 2021

quansong zhu, Spencer Wallentine, Ganghua Deng, L. Robert Baker

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

10.26434/chemrxiv.14410655.v2

Posted

May 20, 2021

Shubham Deolka, Robert R. Fayzullin, Eugene Khaskin

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

10.26434/chemrxiv.14612262.v1

Posted

May 20, 2021

Ankur Gupta, Krishnan Raghavachari

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

10.26434/chemrxiv.14612352.v1

Posted

May 20, 2021

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

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

10.26434/chemrxiv.14614032.v1

Posted

May 20, 2021

Linh Le, Gwendolyn Bailey, Anna Scott, Theodor Agapie

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

10.26434/chemrxiv.14614152.v1

Posted

May 20, 2021

Nicholas S. Wilkins, James A. Sawada, Arvind Rajendran

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

10.26434/chemrxiv.14526642.v2

Posted

May 20, 2021

MIng-Shang Liu, Lin Min, Bi-Hong Chen, Wei Shu

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

10.26434/chemrxiv.14601327.v1

Posted

May 20, 2021

Kaitlyn Dutton, Mark C. Lipke

Correcting Frost Diagram Misconceptions Using Interactive Frost Diagrams

10.26434/chemrxiv.14602803.v1

Posted

May 20, 2021

David Kautz, Lei Tao, Linqin Mu, Muhammad Mominur Rahman, Chunguang Kuai, Zhifeng Zheng, Feng Lin

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

10.26434/chemrxiv.14614809.v1

Posted

May 20, 2021

Lauren Babb, Rachel Austin

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

10.26434/chemrxiv.14600136.v1

Posted

May 21, 2021

Radhika Chakraberty, Bela Reiz, Christopher Cairo

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

10.26434/chemrxiv.14621181.v1

Posted

May 21, 2021

Samuel Rieder, Camilo Meléndez, Kleni Mulliri, Philippe Renaud

Radical Chain Monoalkylation of Pyridines

10.26434/chemrxiv.14518038.v2

Posted

May 21, 2021

Hemlata Agarwala, Xiaoyu Chen, Julien R. Lyonnet, Ben A Johnson, Mårten Ahlquist, Sascha Ott

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

10.26434/chemrxiv.14035625.v2

Posted

May 21, 2021

Yunping Huang, Theodore A. Cohen, Christine K. Luscombe

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

10.26434/chemrxiv.14607963.v1

Posted

May 21, 2021

Evan Walter Clark Spotte-Smith, Samuel Blau, Xiaowei Xie, Hetal Patel, Mingjian Wen, Brandon Wood, Shyam Dwaraknath, Kristin Persson

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

10.26434/chemrxiv.14226542.v3

Posted

May 21, 2021

Baiqing Li, Hongming Chen

Prediction of Compound Synthesis Accessibility Based on Reaction Knowledge Graph

10.26434/chemrxiv.14608296.v1

Posted

May 21, 2021

Tom Terlouw, Karin Treyer, christian bauer, Marco Mazzotti

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

10.26434/chemrxiv.14346182.v2

Posted

May 21, 2021

Jochen Bahner, Lukas Dobler, Marvin Frisch, Lars Vogelsang, Helmut Cölfen, Sebastian Polarz

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

10.26434/chemrxiv.14616636.v1

Posted

May 21, 2021

Yu-Chuan Chien, Hohyoun Jang, Daniel Brandell, Matthew Lacey

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

10.26434/chemrxiv.14611908.v1

Posted

May 21, 2021

Yuji Imamura, Shigeru Yamago

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

10.26434/chemrxiv.14622915.v1

Posted

May 21, 2021

Wrickban Mazumdar, Tianning Deng, Yuki Yoshinaga, Pooja B. Patel, Dana Malo, Tala Malo, Donald Wink, Tom Driver

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

10.26434/chemrxiv.14622462.v1

Posted

May 24, 2021

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

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

10.26434/chemrxiv.14618622.v1

Posted

May 24, 2021

Paul D'Agostino, Catharina Julia Seel, Tanja Gulder, Tobias Gulder

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

10.26434/chemrxiv.14625774.v1

Posted

May 24, 2021

Kengo Manabe, Yasuo Norikane, Emiko Koyama

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

10.26434/chemrxiv.14625993.v1

Posted

May 24, 2021

Shufeng Kong, Dan Guevarra, Carla P. Gomes, John Gregoire

Materials Representation and Transfer Learning for Multi-Property Prediction

10.26434/chemrxiv.14612307.v1

Posted

May 24, 2021

Tobias Brevé, Huanhuan Liu, Antonia Denkova, Rienk Eelkema

Gamma Radiation Induced Contraction of Alkyne Modified Polymer Hydrogels

10.26434/chemrxiv.14627328.v1

Posted

May 24, 2021

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

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

10.26434/chemrxiv.14623908.v1

Posted

May 24, 2021

Materials Chemistry

Dominique Dresen, Asmaa Qdemat, Dominika Zákutná, Erik Wetterskog, Emmanuel Kentzinger, Germán Salazar-Alvarez, Sabrina Disch

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

10.26434/chemrxiv.14632572.v1

Posted

May 24, 2021

Barbora Balonova, Barry Blight

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

10.26434/chemrxiv.14633295.v1

Posted

May 24, 2021

Lizhao Hu, Yuyao Yang, Shuangjia Zheng, Jun Xu, Ting Ran, Hongming Chen

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

10.26434/chemrxiv.14633334.v1

Posted

May 24, 2021

Samantha Richardson, Alexander Iles, Jeanette M. Rotchell, Tim Charlson, Annabel Hanson, Mark Lorch, Nicole Pamme

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

10.26434/chemrxiv.14626920.v1

Posted

May 24, 2021

Katsuyuki Shizu, Hironori Kaji

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

10.26434/chemrxiv.14635569.v1

Posted

May 24, 2021

Abbos Shodiev, Marc Duquesnoy, Oier Arcelus, Mehdi Chouchane, Jianlin Li, Alejandro A. Franco

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

10.26434/chemrxiv.14635665.v1

Posted

May 24, 2021

Onur Çaylak, Björn Baumeier

Machine Learning of Quasiparticle Energies in Molecules and Clusters

10.26434/chemrxiv.14635896.v1

Posted

May 24, 2021

Masanori Inaba, Alessandro Zana, Jonathan Quinson, Francesco Bizzotto, Carsten Dosche, Alexandra Dworzak, Mehtap Oezaslan, Søren Bredmose Simonsen, Luise Theil Kuhn, Matthias Arenz

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

10.26434/chemrxiv.14431001.v2

Posted

May 24, 2021

Jia Du, Jonathan Quinson, Alessandro Zana, Matthias Arenz

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

10.26434/chemrxiv.14332901.v2

Posted

May 24, 2021

Felix Roth, Volker Schmidts, Christina Thiele

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

10.26434/chemrxiv.14636070.v1

Posted

May 24, 2021

Felix Roth, Volker Schmidts, Jan Rettig, Christina Thiele

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

10.26434/chemrxiv.14636316.v1

Posted

May 24, 2021

Dan Sakai, mizuki machida, Keiji Mori

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

10.26434/chemrxiv.14616882.v1

Posted

May 24, 2021

Jayanta Ray, Leena Bhowmik

Preparation and Evaluation of Novel Bamboo-Polymer Composites

10.26434/chemrxiv.14618913.v1

Posted

May 24, 2021

David Reilley, Zaher Arraf, Anastassia N. Alexandrova

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

10.26434/chemrxiv.14637741.v1

Posted

May 24, 2021

Aimee A. Sanford, Alexandra E. Rangel, Trevor A. Feagin, Robert G. Lowery, Hector Argueta-Gonzalez, Jennifer Heemstra

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

10.26434/chemrxiv.14541216.v2

Posted

May 24, 2021

Stephen Picken, Georgy Filonenko

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

10.26434/chemrxiv.14637756.v1

Posted

May 24, 2021

Omar Salinas, Jiaze Xie, Robert J. Papoular, Noah E. Horwitz, Erik Elkaim, Alexander S. Filatov, John Anderson

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

10.26434/chemrxiv.14638032.v1

Posted

May 24, 2021

Daniel Probst, Matteo Manica, Yves Gaëtan Nana Teukam, Alessandro Castrogiovanni, Federico Paratore, Teodoro Laino

Molecular Transformer-aided Biocatalysed Synthesis Planning

10.26434/chemrxiv.14639007.v1

Posted

May 24, 2021

Zexi Xu, John M. Seddon, Paul Beales, Michael Rappolt, Arwen Tyler

Breaking Isolation to Form New Networks: pH-Triggered Changes in Connectivity Inside Lipid Nanoparticles

10.26434/chemrxiv.14642253.v1

Posted

May 24, 2021

Nicolae C. Iovanac, Robert MacKnight, Brett Savoie

Actively Searching: Inverse Design of Novel Molecules with Simultaneously Optimized Properties

10.26434/chemrxiv.14643360.v1

Posted

May 24, 2021

Raúl Losantos, Jeremy Pecourneau, Maxime Mourer, Stephane Parant, Andreea Pasc, Antonio Monari

Trans-cis Photoisomerization of a Biomimetic Cyclocurcumin Analogue Rationalized by Molecular Modelling

10.26434/chemrxiv.14248550.v3

Posted

May 24, 2021

Kartik Sau, Tamio Ikeshoji, Godwill Mbiti Kanyolo, Titus Masese

Modelling Cationic Diffusion in Nickel-Based Honeycomb Layered Tellurates using Vashishta-Rahman Interatomic Potential and Relevant Insights

10.26434/chemrxiv.13522076.v4

Posted

May 24, 2021

Michael Skinnider, Fei Wang, Daniel Pasin, Russell Greiner, Leonard Foster, Petur Dalsgaard, David S. Wishart

A Deep Generative Model Enables Automated Structure Elucidation of Novel Psychoactive Substances

10.26434/chemrxiv.14644854.v1

Posted

May 24, 2021

501Y.V2 Spike Protein Resists the Antibody in Atomistic Simulations

Son Tung Ngo

10.26434/chemrxiv.14645217.v1

Posted

May 24, 2021

Robert Raddi, Vincent Voelz

Stacking Gaussian Processes to Improve pKa Predictions in the SAMPL7 Challenge

10.26434/chemrxiv.14650302.v1

Posted

May 24, 2021

Sonia Bajo, Maria M. Alcaide, Joaquin López-Serrano, Jesus Campos

Dehydrogenative Double C—H Bond Activation in a Germylene-Rhodium Complex

10.26434/chemrxiv.14624730.v1

Posted

May 24, 2021

Ayham Abazid, Boris Nachtsheim

A Catalytic Highly Enantioselective Synthesis of Spirooxazolines

10.26434/chemrxiv.14648526.v1

Posted

May 25, 2021

Investigating Tunneling Controlled Chemical Reactions Through Ab-Initio Ring Polymer Molecular Dynamics

Xinyang Li, Pengfei Huo

10.26434/chemrxiv.14650326.v1

Posted

May 25, 2021

Rahul Gera, Huib Bakker, Ricardo Franklin, Uriel N. Morzan, Gabriele Falciani, Luca Bergamasco, Indraneel Sen, Silvia Dante, Eliodoro Chiavazzo, Ali Hassanali

On the Emergence of Electric Fields at the Water-C12E6 Surfactant Interface

10.26434/chemrxiv.14661360.v1

Posted

May 25, 2021

Zhenkun Na, Yang Luo, Danica S. Cui, Alexandra Khitun, Stephanie Smelyansky, J. Patrick Loria, Sarah Slavoff

Phosphorylation of the NBDY Microprotein Promotes Dissociation of Biomolecular Condensates

10.26434/chemrxiv.14632611.v1

Posted

May 25, 2021

Ke Ye, Min Hu, Qin-Kun Li, Yi Luo, Jun Jiang, Guozhen Zhang

Cooperative Single-Atom Active Centers for Attenuating Linear Scaling Effect in Nitrogen Reduction Reaction

10.26434/chemrxiv.14377016.v3

Posted

May 25, 2021

A hidden catalysis: metal-, and organocatalyst-free one-pot assembly of chiral aza-tricyclic molecules

Dung Do

10.26434/chemrxiv.12757943.v3

Posted

May 25, 2021

Aleksander Jaworski, Niklas Hedin

Local Energy Decomposition Analysis and Molecular Properties of Encapsulated Methane in Fullerene (CH4@C60)

10.26434/chemrxiv.14661612.v1

Posted

May 25, 2021

Ryan Brown, Thomas N hooper, Feriel Rekroukh, Andrew J. P. White, Paulo J. Costa, Mark Crimmin

Alumination of Aryl Methyl Ethers: Switching Between Sp2 and Sp3 C–O Bond Functionalisation with Pd-Catalysis

10.26434/chemrxiv.14662932.v1

Posted

May 25, 2021

Tatiana Leonova, Christian Ihling, Mohamad Saoud, Robert Rennert, Ludger A. Wessjohann, Andrej Frolov

Does Filter Aided Sample Preparation (FASP) Provide Sufficient Method Linearity for Quantitative Plant Shotgun Proteomics?

10.26434/chemrxiv.14663448.v1

Posted

May 25, 2021

Ya-Nan Duan, Yiqun Zeng, ZhiKai Cui, Jialin Wen, Xumu Zhang

Iron-Catalyzed Homogeneous Hydrogenation with Precise Temperature-Governed Chemoselectivity.

10.26434/chemrxiv.14663454.v1

Posted

May 25, 2021

Yali Hu, Zi-You Tian, wei xiong, HUA LU

Water-Assisted and Protein-Initiated Ring-Opening Polymerization of Proline N-Carboxyanhydride

10.26434/chemrxiv.14663883.v1

Posted

May 25, 2021

Amira L. Shafik, Mohamed Hashem, El Sayed M. Abdel-Bary, Mohamed Hashmed

Rapid Adsorption of Acid Dyes Using Cu(II) Thiourea Modified Cellulose Complex

10.26434/chemrxiv.14664624.v1

Posted

May 25, 2021

Daniel Matheau-Raven, Darren J. Dixon

General α-Amino 1,3,4-Oxadiazole Synthesis via Late-Stage Reductive Functionalization of Tertiary Amides and Lactams

10.26434/chemrxiv.14664672.v1

Posted

May 25, 2021

Mengting Jin, Ondřej Veselý, Christopher Heard, Martin Kubů, Petr Nachtigal, Jiří Čejka, Lukas Grajciar

The Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis

10.26434/chemrxiv.14664789.v1

Posted

May 25, 2021

Dominik Meyer, Jens Friedland, Jannik Schumacher, Robert Güttel

The Periodic Transient Kinetics Method for Investigation of Kinetic Process Dynamics Under Realistic Conditions: Methanation as an Example

10.26434/chemrxiv.14653395.v1

Posted

May 25, 2021

Zi-Qi Li, Omar Apolinar, Ruohan Deng, Keary Engle

Directed Markovnikov Hydroarylation and Hydroalkenylation of Alkenes Under Nickel Catalysis

10.26434/chemrxiv.14639778.v1

Posted

May 25, 2021

Kent Griffith, Fenghua Ding, Steven Flynn

Solid-State NMR of Spin-9/2 Nuclei 115In and 209Bi in Functional Inorganic Complex Oxides

10.26434/chemrxiv.14668503.v1

Posted

May 25, 2021

Vasiliki Chioti, Kirklin L McWhorter, Fei Xu, Philip D Jeffrey, Katherine Davis, Mohammad R Seyedsayamdost

Structural and Functional Analysis of Keratinicyclin Reveals Synergistic Antibiosis with Vancomycin Against Clostridium Difficile

10.26434/chemrxiv.14668545.v1

Posted

May 25, 2021

Satish Malwal, Matthew D. Zimmerman, Nadine Alvarez, Jansy Sarathy, Veronique Dartois, Carol A. Nacy, Eric Oldfield

Structure, in Vivo Detection and Anti-Bacterial Activity of Metabolites of SQ109, an Anti-Infective Drug Candidate

10.26434/chemrxiv.14669118.v1

Posted

May 26, 2021

Michael Strauss, Insu Hwang, Austin Evans, Anusree Natraj, Xavier Aguilar-Enriquez, Ioannina Castano, Emily Roesner, Jang Wook Choi, William Dichtel

Lithium-Conducting Self-Assembled Organic Nanotubes

10.26434/chemrxiv.14669532.v1

Posted

May 26, 2021

Hayoung Song, Eunsung Lee

Theoretical Assessment of Dinitrogen Fixation on Carbon Atom

10.26434/chemrxiv.14669943.v1

Posted

May 26, 2021

Polla Rouf, Justinas Palisaitis, Babak Bakhit, Nathan O'Brien, Henrik Pedersen

In0.5Ga0.5N Layers by Atomic Layer Deposition

10.26434/chemrxiv.14671575.v1

Posted

May 26, 2021

Joshua Apte, Sarah Seraj, Sarah Chambliss, Melanie Hammer, Veronica Southerland, Susan Anenberg, Aaron van Donkelaar, Michael Brauer, Randall Martin

Air Inequality: Global Divergence in Urban Fine Particulate Matter Trends

10.26434/chemrxiv.14671908.v1

Posted

May 26, 2021

Dan-Qing Liu, Minkyung Kang, David Perry, Chang-Hui Chen, Geoff West, Xue Xia, Zachary P.L. Laker, Neil R. Wilson, Marko Melander, Reinhard Maurer, Patrick R. Unwin

Adiabatic versus Non-Adiabatic Electron Transfer at 2D Electrode Materials

10.26434/chemrxiv.14365592.v2

Posted

May 26, 2021

Valeriu Scutelnic, Shota Tsuru, Mátyás Imre Pápai, Zheyue Yang, Michael Epshtein, Tian Xue, Eric Haugen, Yuki Kobayashi, Anna Krylov, Klaus Braagaard Møller, Sonia Coriani, Stephen Leone

X-Ray Transient Absorption Reveals the 1Au (Nπ*) State of Pyrazine in Electronic Relaxation

10.26434/chemrxiv.13714195.v3

Posted

May 26, 2021

Jingchuan Xue, Rico J.E. Derks, William Wwebb, Aries Aisporna, Martin Giera, Gary Siuzdak

Single Quadrupole Multiple Reaction Monitoring Q-MRM enables Quantitative Mass Spectrometry

10.26434/chemrxiv.14102804.v2

Posted

May 26, 2021

Materials Chemistry

Beaugrand Johnny, Camille Alvarado, Marie-Francoise Devaux, Camille Rivard, Sylvie Durand, Hugo Chauvet, Matthieu Réfrégiers, Frédéric Jamme, Fabienne Guillon, Alain Bourmaud, Christophe Baley, Camille Goudenhooft, johnny beaugrand

Evolution of the Flax Cell Wall Composition During Development and After Gravitropism by Synchrotron Fluorescence Imaging

10.26434/chemrxiv.14665911.v1

Posted

May 26, 2021

Maria Storm Thomsen, Ander Østergård Madsen, Thomas Just Sørensen

Crystal Structure and Optical Properties of a Homometallic Heterotrinuclear Europium(III) Complex – a Cationic Eu(III) ion Coordinated by two [Eu(III)DOTA]- Complexes

10.26434/chemrxiv.13567328.v2

Posted

May 26, 2021

Hidefumi Hiura, Atef Shalabney

Vacuum-Field Catalysis: Accelerated Reactions by Vibrational Ultra Strong Coupling

10.26434/chemrxiv.7234721.v5

Posted

May 26, 2021

Fulin Zhang, Ruihua Zhao, Lei Zhu, Yinghua Yu, Saihu Liao, Zhi-Xiang Wang, Xueliang Huang

Catalytic Benzolactamization Through Isonitrile Insertion Enabled 1,4-Palladium Shift

10.26434/chemrxiv.14672136.v1

Posted

May 26, 2021

Hydroxylamine as a Superior Organocatalyst for Morita-Baylis-Hillman Reaction

Veejendra Yadav

10.26434/chemrxiv.14672691.v1

Posted

May 26, 2021

Rohit Modee, Sheena Agarwal, Ashwini Verma, Kavita Joshi, U. Deva Priyakumar

DART: Deep Learning Enabled Topological Interaction Model for Energy Prediction of Metal Clusters and its Application in Identifying Unique Low Energy Isomers

10.26434/chemrxiv.14672682.v1

Posted

May 26, 2021

Si Zhang, David Hahn, Michael R. Shirts, Vincent Voelz

Expanded Ensemble Methods Can Be Used to Accurately Predict Protein-Ligand Relative Binding Free Energies

10.26434/chemrxiv.14665662.v1

Posted

May 26, 2021

Evan Lelong, Jong-Min Suh, Gunhee Kim, David Esteban-Gómez, Marie Cordier, Mi Hee Lim, Rita Delgado, Guy Royal, Carlos Platas-Iglesias, Hélène Bernard, Raphael Tripier, Tripier Raphael

Complexation of C-Functionalized Cyclams with Copper(II) and Zinc(II): Similarities and Changes When Compared to Parent Cyclam Analogues

10.26434/chemrxiv.14675403.v1

Posted

May 26, 2021

Do Young Maeng, V. Faye McNeill

Kinetics of Alkaline Hydrolysis of Synthetic Organic Esters

10.26434/chemrxiv.14675829.v1

Posted

May 26, 2021

Jiabin Huang, Can Huang, Xiaoqing Wu, Qifeng Hou, Guangjun Tian, Jiuzhong Yang, Feng Zhang

Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene

10.26434/chemrxiv.14676096.v1

Posted

May 26, 2021

Zhenbin Wang, Michael Tang, Ang Cao, Karen Chan, Jens Kehlet Nørskov

Insights into Hydrogen Evolution Reaction on 2D Transition Metal Dichalcogenides

10.26434/chemrxiv.14679084.v1

Posted

May 26, 2021

Zhenbin Wang, Ya-Rong Zheng, Joseph H. Montoya, Degenhart Hochfilzer, Ang Cao, Jakob Kibsgaard, Ib Chorkendorff, Jens Kehlet Nørskov

Origins of the Instability of Non-precious HER Catalysts at Open Circuit Potential

10.26434/chemrxiv.14679405.v1

Posted

May 26, 2021

Daniel Wilson, Stephanie Urwin, Eric Yang, Jose Goicoechea

A Cyaphide Transfer Reagent

10.26434/chemrxiv.14680245.v1

Posted

May 27, 2021

Francesco Walenszus, Jack D. Evans, Volodymyr Bon, Friedrich Schwotzer, Irena Senkovska, Stefan Kaskel

Integration of Fluorescent Functionality into Pressure Amplifying Metal-Organic Frameworks

10.26434/chemrxiv.14680335.v1

Posted

May 27, 2021

Christopher Cooze, Wesley McNutt, Markus Schoetz, Bohdan Sosunovych, Svetlana Grigoryan, Rylan Lundgren

Enantioselective a,d-Difunctionalization of Dienes Initiated by Rh-Catalyzed Conjugate Addition

10.26434/chemrxiv.14676528.v1

Posted

May 27, 2021

Materials Chemistry

Adam Sapnik, Christopher W. Ashling, Lauren K. Macreadie, Seok J. Lee, Tim Johnson, Shane G. Telfer, Thomas Bennett

Gas Adsorption Selectivity in Topologically Disordered Metal–Organic Frameworks

10.26434/chemrxiv.14680353.v1

Posted

May 27, 2021

jin choi, Gabriele Laudadio, Edouard Godineau, Phil Baran

Practical and Regioselective Synthesis of C4-Alkylated Pyridines

10.26434/chemrxiv.14650131.v2

Posted

May 27, 2021

Fabrizio Ortu, simon Randall, David J. Moulding, Adam woodward, Karsten Meyer, andrew kerridge, Henry La Pierre, Louise Natrajan

Photoluminescence of Pentavalent Uranyl Amide Complexes

10.26434/chemrxiv.14602632.v2

Posted

May 27, 2021

Thi Le Anh Nguyen, Thi Hoai Nam Doan, Dinh Hieu Truong, Nguyen Thi Ai Nhung, Duong Tuan Quang, Dorra Khiri, Florent Louis, Abderrahman El Bakali, Sonia Taamalli, Duy Quang Dao

Antioxidant and UV-radiation absorption activity of aaptamine derivatives – Potential application for natural organic sunscreens

10.26434/chemrxiv.14493846.v2

Posted

May 27, 2021

Kazushi Noro, Yoshinori Yabuki, Junko Ono, Satoshi Nakamura

Development and Evaluation of the Performance of the Polar Organic Chemical Integrative Sampler for Linear Alkylbenzene Sulfonate

10.26434/chemrxiv.14608164.v2

Posted

May 27, 2021

Ravi Shankar, Sofia Marchesini, Erich A. Muller, Camille Petit

Gas Adsorption in Amorphous Porous Boron Oxynitride: Grand Canonical Monte Carlo Simulations and Experimental Determination

10.26434/chemrxiv.12728738.v3

Posted

May 27, 2021

Charles Winslow, Heui Beom Lee, Mackenzie J. Field, Simon J Teat, Jonathan Rittle

Structure and Reactivity of a High-Spin, Non-Heme Iron(III)-Superoxo Complex Supported by Phosphinimide Ligands

10.26434/chemrxiv.14681229.v1

Posted

May 27, 2021

Taiki Fujita, Mina Yamane, W. M. C. Sameera, Harunobu Mitsunuma, Motomu Kanai

Siloxy Esters as Traceless Activator of Carboxylic Acids: Boron-Catalyzed Chemoselective Asymmetric Aldol Reaction

10.26434/chemrxiv.14683485.v1

Posted

May 27, 2021

Andrew Falkowski, Steven Kauwe, Taylor Sparks

Optimizing Fractional Compositions To Achieve Extraordinary Properties

10.26434/chemrxiv.14680578.v1

Posted

May 28, 2021

Yusuke Masuda, Daichi Ikeshita, Masahiro Murakami

Photocatalytic Cycloaddition Reaction of Triarylphosphines with Alkynes Forming Cyclic Phosphonium Salts

10.26434/chemrxiv.14685381.v1

Posted

May 28, 2021

Seiichiro Izawa, Masahiro Morimoto, Shigeki Naka, Masahiro Hiramoto

Efficient Interfacial Upconversion Enabling Bright Emission with Extremely Low Driving Voltage in Organic Light-Emitting Diodes

10.26434/chemrxiv.14685417.v1

Posted

May 28, 2021

Hiroki Yamagishi, Hayate Saito, Jun Shimokawa, Hideki Yorimitsu

Design, Synthesis, and Implementation of Sodium Silylsilanolates as Silyl Transfer Reagent

10.26434/chemrxiv.14515725.v2

Posted

May 28, 2021

Bayu Ardiansah, Hiroki Tanimoto, Takenori Tomohiro, Tsumoru Morimoto, Kiyomi Kakiuchi

Sulfonium Ion-Promoted Traceless Schmidt Reaction of Alkyl Azides

10.26434/chemrxiv.14672685.v2

Posted

May 28, 2021

Yufei Zhang, Nicholas A. Fitzpatrick, Mrinmoy Das, Ishani Bedre, Hatice G. Yayla, Manjinder S. Lall, Patricia Musacchio

A Photoredox-Catalyzed Approach for Formal Hydride Abstraction to Enable Csp3–H Functionalization with Nucleophilic Partners

10.26434/chemrxiv.14109797.v2

Posted

May 28, 2021

Shiqi Chen, Si Cao, Chaoyang Liu, Baoxu Wang, Xiaorui Ren, Hang Huang, Xi Wang

Transition Metal Free Sandmeyer-Type Reductive Disulfuration of Anilines

10.26434/chemrxiv.14681061.v1

Posted

May 28, 2021

Muratahan Aykol, Joseph H. Montoya, Jens Strabo Hummelshøj

Rational Solid-State Synthesis Routes for Inorganic Materials

10.26434/chemrxiv.13546484.v2

Posted

May 28, 2021

Jeremy Pecourneau, Raul Losantos, Antonio Monari, Stephane Parant, Andreea Pasc, Maxime Mourer

Synthesis and photoswitching properties of bioinspired dissymmetric gamma-pyrone, analogue of cyclocurcumin

10.26434/chemrxiv.14236454.v2

Posted

May 28, 2021

Yuanheng Wang, Jiajun Ren, Zhigang Shuai

Evaluating the Anharmonicity Contributions to the Molecular Excited State Internal Conversion Rates with Finite Temperature TD-DMRG

10.26434/chemrxiv.14356628.v2

Posted

May 28, 2021

Extrapolating DFT Towards the Complete Basis Set Limit: Lessons from the PBE Family of Functionals

Peter Kraus

10.26434/chemrxiv.14661183.v2

Posted

May 28, 2021

Gopal Mudasani, Kalyani Paidikondala, Soňa Gurská, Shambabu Joseph Maddirala, Petr Džubák, Viswanath Das, Rambabu Gundla

C-5 Aryl Substituted Azaspirooxindolinones Derivatives: Synthesis and Biological Evaluation as Potential Inhibitors of Tec Family Kinases

10.26434/chemrxiv.14672094.v2

Posted

May 28, 2021

Agustin Salcedo, Pablo Lustemberg, Ning Rui, Robert M. Palomino, Zongyuan Liu, Slavomir Nemsak, Sanjaya D. Senanayake, José A. Rodriguez, M. V. Ganduglia-Pirovano, Beatriz Irigoyen

Reaction Pathway for Coke-Free Methane Steam Reforming on a Ni/CeO2 Catalyst: Active Sites and Role of Metal-Support Interactions

10.26434/chemrxiv.14686740.v1

Posted

May 28, 2021

Daniel Sheldon, Mark Crimmin

Complete Deconstruction of SF6 by an Aluminium(I) Compound

10.26434/chemrxiv.14687331.v1

Posted

May 28, 2021

Christopher Walker, Garrett Meek, Theodore Fobe, Michael R. Shirts

Using a Coarse-Grained Modeling Framework to Identify Oligomeric Motifs with Tunable Secondary Structure

10.26434/chemrxiv.14687463.v1

Posted

May 28, 2021

Isuri Jayasooriya, Abolghasem (Gus) Bakhoda, Rachel Palmer, Kristi Ng, Nour Khachemoune, Jeffery A. Bertke, Timothy H. Warren

Copper(II) Ketimides in sp3 C-H Amination

10.26434/chemrxiv.14687601.v1

Posted

May 28, 2021

Kazushi Noro, Yoshinori Yabuki, Arisa Banno, Junko Ono, Satoshi Nakamura

Characterization of the Permeation Properties of Membrane Filters and Sorption Properties of Sorbents Used for Polar Organic Chemical Integrative Samplers

10.26434/chemrxiv.14691369.v1

Posted

May 31, 2021

Kazushi Noro, Etiënne L. M. Vermeirssen, Arisa Banno, Junko Ono, Yoshinori Yabuki

Comparative Evaluation of the Polar Organic Chemical Integrative Sampler (POCIS) in Two Types of Validation Systems

10.26434/chemrxiv.14691447.v1

Posted

May 31, 2021

Correlation Between Reduced Mass and Gibbs Energy Change of Reaction

Masatoshi Kawashima

10.26434/chemrxiv.14692026.v1

Posted

May 31, 2021

zhenxiang gao, xinyu wang, Blake Blumenfeld Gaines, Jinbo Bi, minghu song

A Deep Molecular Generative Model Based on Multi-Resolution Graph Variational Autoencoders

10.26434/chemrxiv.14692551.v1

Posted

May 31, 2021

Iulia Emilia Brumboiu, Dirk R. Rehn, Andreas Dreuw, Young Min Rhee, Patrick Norman

Analytical Gradients for Core-Excited States in the Algebraic Diagrammatic Construction (ADC) Framework

10.26434/chemrxiv.14692407.v1

Posted

May 31, 2021

Damien Degoulange, Nicolas Dubouis, Alexis Grimaud

Towards the Understanding of Water-in-Salt Electrolytes: Individual Ion Activities and Liquid Junction Potentials in Highly Concentrated Aqueous Solutions

10.26434/chemrxiv.14695674.v1

Posted

May 31, 2021

Taiqun Yang, Jiafeng Zhou, Bingqian Shan, Lei Li, Chun Zhu, Chaoqun Ma, Guoqing Chen, Kun Zhang, Wu Peng

Hydrated Hydroxide Complex Dominates the AIE Property of Nonconjugated Polymeric Luminophores

10.26434/chemrxiv.14695662.v1

Posted

May 31, 2021

Dulce M. Morales, Javier Villalobos, Mariya A. Kazakova, Jie Xiao, Marcel Risch, Dulce Maria Morales Hernandez

Nafion-Induced Reduction of Manganese and Its Impact on the Electrocatalytic Properties of a Highly Active MnFeNi Oxide for Bifunctional Oxygen Conversion

10.26434/chemrxiv.14696463.v1

Posted

May 31, 2021

Michael Kilgour, Lena Simine

Inside the Black Box: A Physical Basis for the Effectiveness of Deep Generative Models of Amorphous Materials

10.26434/chemrxiv.14696595.v1

Posted

May 31, 2021

Neil Cole-Filipiak, Robert Knepper, Mitchell A. Wood, Krupa Ramasesha

Mode-Selective Vibrational Energy Transfer Dynamics in 1,3,5-Trinitroperhydro-1,3,5-Triazine (RDX) Thin Films

10.26434/chemrxiv.14691426.v1

Posted

May 31, 2021

Panjie Hu, Lingheng Kong, Fen Wang, Xiaolin Zhu, Xingwei Li

Twofold C-H Activation-Based Enantio- and Diastereoselective C-H Arylation Using Diarylacetylenes as Rare Arylating Reagents

10.26434/chemrxiv.14696775.v1

Posted

May 31, 2021

Sebastian Endres, Emil Karaev, Simon Hanio, Jonas Schlauersbach, Christian Kraft, Tim Rasmussen, Robert Luxenhofer, Bettina Böttcher, Lorenz Meinel, Ann-Christin Pöppler

Concentration and Composition Dependent Aggregation of Pluronic- and Poly-(2-Oxazolin)-Efavirenz Formulations in Biorelevant Media

10.26434/chemrxiv.14697234.v1

Posted

May 31, 2021

Matthew Teynor, Windsor Scott, Daniel Ess

Catalysis with a Skip: Dynamically Coupled Addition, Proton Transfer, and Elimination During Au- and Pd-Catalyzed Diol Cyclization

10.26434/chemrxiv.14700045.v1

Posted

May 31, 2021

Chengcheng Rao, Brian Olsen, Erik Luber, Jillian Buriak

Kinetics of Plasmon-Driven Hydrosilylation of Silicon Surfaces: Photogenerated Charges Drive Silicon- Carbon Bond Formation

10.26434/chemrxiv.14700762.v1

Posted

May 31, 2021

Kevin Rivera Cruz, Yingshuo Liu, Taylor L. Soucy, Paul M. Zimmerman, Charles McCrory

Increasing the CO2 Reduction Activity of Cobalt Phthalocyanine by Modulating the σ-donor Strength of Axially Coordinating Ligands

10.26434/chemrxiv.14555841.v2

Posted

May 31, 2021

The Master Key to the Problem of Reversible Chemical Hydrogen Storage is 12 kJ (mol H₂)^-1

Roland Hermann Pawelke

10.26434/chemrxiv.6940379.v11

Posted

May 31, 2021

Chemical Engineering and Industrial Chemistry

A theoretical analysis of the burn-out times of an isothermal particle of coal char under air-firing, gasification and oxyfuel combustion in fluidised beds

Toyin Omojola

10.26434/chemrxiv.14465424.v4

Posted

May 31, 2021

Sopanant Datta, Taweetham Limpanuparb

Steric effects vs. electron delocalization: a new look into stability of diastereomers, conformers and constitutional Isomers