Archive | ChemRxiv | Cambridge Open Engage

Jacqueline L. Warren, Peter Dykeman-Bermingham, Abigail Knight

Controlling amphiphilic polymer folding beyond the primary structure with protein-mimetic di(phenylalanine)

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-z08gz-v2

Venkatesan S. Thimmakondu

Hypervalent Carbon Atoms in a Ferrocene Dication Derivative - [Fe(Si2C5H2)2]2+

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-l3gc0-v2

Bineet Sharma, Yutao Ma, Harrison Hiraki, Brendon Baker, Andrew Ferguson, Allen Liu

Facile Formation of Giant Elastin-like Polypeptide Vesicles as Synthetic Cells

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-8r9jg-v2

Hao Wan, Alexander Bagger, Jan Rossmeisl

Electrochemical Nitric Oxide Reduction on Metal Surfaces

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-zv7dc-v2

Miftahussurur Hamidi Putra, Sebastian Seidenath, Stephan Kupfer, Stefanie Gräfe, Axel Gross

Coupling of photoactive transition metal complexes to a functional polymer matrix

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-2wlll

Frédéric GOBEAUX, CARRIERE David, Frank WIEN, Rajeev DATTANI

SAXS-WAXS monitoring of the amyloid fibril assembly of a hormone peptide analogue upon pH change.

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-rwjpx

Natsuhisa Oka, Mayuka Kanda, Minami Furuzawa, Wakaba Arai, Kaori Ando

Serendipitous One-Step Synthesis of Cyclopentene Derivatives from 5′-Deoxy-5′-Heteroarylsulfonylnucleosides as Nucleoside-Derived Julia–Kocienski Reagents

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-j0rc0

Vasily Artemov, Alexander Ryzhov, Henni Ouerdane, Keith Stevenson

Ionization differences between weak and strong electrolytes: the role of protonic quantum effects as perturbed by dielectric relaxation spectroscopy

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-v9l4m

Abhishek Kumar Gupta, Tomas Matulaitis, David Cordes, Alexandra Slawin, Ifor Samuel, Eli Zysman-Colman

Highly Twisted α-Diketone-Based Thermally Activated Delayed Fluorescence Emitters and their use in Organic Light-Emitting Diodes

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-583cp

Yuanfei Xue, Jia-Ning Wang, Wenxin Hu, Jun Zheng, Yongle Li, Xiaoliang Pan, Yan Mo, Yihan Shao, Lu Wang, Ye Mei

Affordable Ab Initio Path Integral for Thermodynamic Properties via Molecular Dynamics Simulations Using Semiempirical Reference Potential

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-m14db

Mohamed Amedjkouh, Giuseppe Rotunno

Validation of a hemiacetal intermediate during absolute Soai autocatalytic amplification under heterogenous phase

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-ls95s

Patrick TomHon, Mustapha Abdulmojeed, Isaiah Adelabu, Shiraz Nantogma, Mohammad Shah Hafez Kabir, Sören Lehmkuhl, Eduard Y. Chekmenev, Thomas Theis

Temperature Cycling Enables Efficient 13C SABRE-SHEATH Hyperpolarization and Imaging of [1-13C]Pyruvate

Posted

Aug 02, 2021

10.26434/chemrxiv-2021-cpz32

Juan de Pablo, Marc Hillmyer, Jeffrey Buenaflor, Daphne Chan, Josh Mysona, Phil Rauscher, Caitlin Sample, Ludwig Schneider

Sustainable Polymers Square Table Final Report

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-1xjbc

Lucrezia Caselli, Marco Mendozza, Beatrice Muzzi, Alessandra Toti, Costanza Montis, Tommaso Mello, Lorenzo Di Cesare Mannelli, Carla Ghelardini, Claudio Sangregorio, Debora Berti

Lipid cubic mesophases combined with Superparamagnetic Iron Oxide Nanoparticles: a hybrid multifunctional platform with tunable magnetic properties for nanomedical applications

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-ghlw5

WooSeok Jeong, Carlo Alberto Gaggioli, Laura Gagliardi

Active Learning Configuration Interaction for Excited States Calculations of Polycyclic Aromatic Hydrocarbons

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-wsg4q

Hansol Park, Eiman Osman, Christopher Cromwell, Christopher St. Laurent, Yuning Liu, Elena Kitova, John Klassen, Basil Hubbard, Matthew Macauley, Julianne Gibbs

CRISPR-Click Enables Multi-Gene Editing with Modular Synthetic sgRNAs

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-7pdz9

Tobias Burger, Christian Winkler, Irene Dalfen, Christian Slugovc, Sergey Borisov

Porphyrin based metal-organic frameworks with record sensitivity in optical oxygen sensing

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-fr7t7

Milko van der Boom, Naveen Malik, Vivek Singh, Linda Shimon, Lothar Houben, Michal Lahav

Crystals versus Electrochromic Films: Pathway-Dependent Coordination Networks

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-3p8wm

V. S. Sandeep Inakollu, Haibo Yu

Comparative Studies of IR Spectra of Deprotonated Serine with Classical and Thermostated Ring Polymer Molecular Dynamics Simulations

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-b5c49

Surl-Hee Ahn, Anupam Ojha, Rommie Amaro, James McCammon

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamic and kinetic sampling

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-2j2zr-v2

Wonhyeuk Jung, Christopher Dunham, Katie Perrotta, Yu Chen, James Gimzewski, Joseph Loo

ICP-MS Analysis of Mercury in Fish: Exploration of Method Validation, Matrix Effect, and Kinetic Energy Discrimination

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-f7rhr

Shengwen Liu, Chenzhao Li, Michael J. Zachman, Yachao Zeng, Haoran Yu, Boyang Li, Maoyu Wang, Jonathan Braaten, Jiawei Liu, Harry M. Meyer III, Marcos Lucero, A. Jeremy Kropf, Qing Gong, Qiurong Shi, Zhenxing Feng, Guofeng Wang, Deborah J. Myers, Jian Xie, David A. Cullen, Litster Shawn, Gang Wu

Durable and High-Power Iron-Based Cathodes in Competition with Platinum for Proton-Exchange Membrane Fuel Cells

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-2qmbz

Jan Brauer, Elisabeth Quraishi, Lisa Kammer, Till Opatz

Nickel-Mediated Photoreductive Cross Coupling of Carboxylic Acid Derivatives for Ketone Synthesis

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-d3x4g

Jonathan Currie, Jacob. R Dahlberg, Jonas Eriksson, Fritz Schweikart, Gunilla. A Nilsson, Eivor Örnskov

Stability Indicating Ion-Pair Reversed-Phase Liquid Chromatography Method for Modified mRNA

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-mgx9q

Atharva Kelkar, Bradley Dallin, Reid Van Lehn

Identifying Nonadditive Contributions to the Hydrophobicity of Chemically Heterogeneous Surfaces via Dual-Loop Active Learning

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-668s4

Yihuan Zhao, Caixia Fu, Ling Fu, Zhiyun Lu, Xuemei Pu

Data-driven machine learning models for the quick and accurate prediction of thermal stability properties of OLED materials

Posted

Aug 03, 2021

10.26434/chemrxiv-2021-j5pfd-v3

Susobhan Das, Gerrit Vreeman, Upadrasta Ramamurty, Changquan Calvin Sun, Chilla Malla Reddy

On the elasticity of Copper(II)acetylacetonate crystals

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-7jh31

Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter

DockStream: A Docking Wrapper to Enhance De Novo Molecular Design

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-qvhml

Shanshan Guan, Benjamin Bythell

Evidence of Gas-phase Pyranose-to-furanose Isomerization in Protonated Peptidoglycans

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-4krdx

Akhil S. Nair, Biswarup Pathak

Accounting for Dispersion Effects in DFT Framework of Electrocatalysis: A Case Study of Solvent Mediated Oxygen Reduction Reaction

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-4pq0b

Lauren Marbella, Andrew Ells, Richard May

Potassium fluoride and carbonate lead to immediate cell failure in potassium-ion batteries

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-dkkdb

Johannes Morstein, Giovanna Romano, Belinda Hetzler, Ambrose Plante, Caleb Haake, Joshua Levitz, Dirk Trauner

Photoswitchable Serotonins for Optical Control of the 5-HT2A Receptor

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-cq4r6

Luis A. Prieto-Costas, Carla M. Quiñones-Jurgensen, Logan J. Milton, Jose M. Rivera

Screening and quantification of the encapsulation of dyes in supramolecular particles

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-kp8zt

Masakiyo Mukai, Kazunori Nagao, Shigeru Yamaguchi, Hirohisa Ohmiya

Molecular Field Analysis Using Computational-Screening Data in Asymmetric N-Heterocyclic Carbene-Copper Catalysis toward Data-driven in silico Catalyst Optimization

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-k7fwf

Cristian Cavedon, Sebastian Gisbertz, Sarah Vogl, Noah Richter, Stefanie Schrottke, Christian Teutloff, Peter H. Seeberger, Arne Thomas, Bartholomäus Pieber

Photocatalyst-free, visible-light-mediated nickel catalyzed carbon–heteroatom cross-couplings

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-kt2wr

Naohiko Yoshikai, Yoshiya Sekiguchi

Zinc-Catalyzed β-Allylation of Cyclopropanols via Enolized Homoenolate

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-4jlsp

10.26434/chemrxiv-2021-m7456

COVID-19: Attacks Immune Cells and Interferences with Antigen Presentation through MHC-Like Decoy System

liu wenzhong, li hualan

Posted

Aug 04, 2021

Ryunosuke Yoshino, Nobuaki Yasuo, Yohsuke Hagiwara, Takashi Ishida, Daniel Ken Inaoka, Yasushi Amano, Yukihiro Tateishi, Kazuki Ohno, Ichiji Namatame, Tatsuya Niimi, Masaya Orita, Kiyoshi Kita, Yutaka Akiyama, Masakazu Sekijima

Discovering a hidden binding site of spermidine synthase inhibitors for Chagas disease by combining molecular simulations and X-ray crystallography

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-qk2ns

Yi Luo, Saientan Bag, Orysia Zaremba, Jacopo Andreo, Stefan Wuttke, Manuel Tsotsalas, Pascal Friederich

MOF Synthesis Prediction Enabled by Automatic Data Mining and Machine Learning

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-kgd0h

10.26434/chemrxiv-2021-z299p-v3

The Effect of Particle Size on the Optical and Electronic Properties of MgO Nanoparticles

Martijn Zwijnenburg

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-7blj9

Recognition of Aloe vera compounds as potential inhibitors of SARS-CoV-2 NSP-16: Molecular docking approach for drug development

Divya Shaji, Abhinav Das

Posted

Aug 04, 2021

Kevin Maik Jablonka, Michaël Zasso, Luc Patiny, Nicola Marzari, Giovanni Pizzi, Berend Smit, Aliaksandr V. Yakutovich

Connecting lab experiments with computer experiments: Making "routine" simulations routine

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-h3381-v2

Amy Laturski, Jordan Bentley, Joshua Gaffen, Christopher Caputo, Thomas Baumgartner

Probing the Impact of Solvent on Lewis Acid Catalysis via Fluorescent Lewis Adducts

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-lrbts-v2

10.26434/chemrxiv-2021-5d9tt-v2

Gender Distribution and Geography of Highly Cited Papers in ACS Catalysis

Tibor Szilvasi

Posted

Aug 04, 2021

Elisa Bindini, Tanja Lüdtke, Dorleta Otaegui, Marco Möller, Ryma Haddad, Cédric Boissière, Sergio Moya

Mind the Gap! Tailoring Sol-gel Ceramic Mesoporous Coatings on Labile Metal-organic Frameworks through Kinetic Control.

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-cv4sq

Pratibha Srivastava, Ritu Mamgain, Garima Mishra, Manisha Kharade, Ninad Puranik

Natural products and potent analogs: Capacity to interrupt the Spike-human ACE2 complex, Protease, and RdRp targets of COVID-19 replication via molecular docking and MD Simulations

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-5stld

Michael Servis, Biswajit Sadhu, Lynda Soderholm, Aurora Clark

Amphiphile Conformation Impacts Aggregate Morphology and Solution Structure Across Multiple Lengthscales

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-6zndd

Thomas B. H. Schroeder, Joanna Aizenberg

Patterned crystal growth and heat wave generation in hydrogels

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-rjk1v

Samuel Lardy, Valerie Schmidt

Thiol Catalyzed Aerobic Debenzylation of Alcohols and Amines

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-w3q1d

Andrew J Harvie, Surendra K Yadav, John C de Mello

A sensitive and compact optical detector based on lock-in amplification

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-4722v

Andryj Borys, Ella Rice, Gary Nichol, Michael Cowley

The Phospha-Bora-Wittig Reaction

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-hkth2-v2

Ramon Torres-Cavanillas, Isaac Brotons-Alcazár, Alicia Forment-Aliaga, Eugenio Coronado, Marc Morant-Giner, Samuel Mañas-Valero, Martin Cvik

Molecular stabilization of chemically exfoliated bare MnPS3 layers

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-lph4p

Pablo Baudin, Roethlisberger Ursula

A multiple time step algorithm for trajectory surface hopping simulations

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-xk8z4

Richard Surgenor, Xiangqian Liu, William Myers, Martin Smith

Enantioselective synthesis of atropisomeric indoles via iron catalysed oxidative cross-coupling

Posted

Aug 04, 2021

10.26434/chemrxiv-2021-zprv7-v2

Nayon Park, Forrest Eagle, Asher DeLarme, Madison Monahan, Talia LoCurto, Ryan Beck, Xiaosong Li, Brandi Cossairt

Tuning the Interfacial Stoichiometry of InP Core and InP/ZnSe Core/Shell Quantum Dots

Posted

Aug 05, 2021

10.26434/chemrxiv-2021-vsgdl-v2

Raju Kumal, Srikanth Nayak, Wei Bu, Ahmet Uysal

Chemical Potential Driven Reorganization of Anions between Stern and Diffuse Layers at the Air/Water Interface

Posted

Aug 05, 2021

10.26434/chemrxiv-2021-f20gf-v2

Mariano Calcabrini, Dietger Van den Eynden, Sergi Sánchez Ribot, Rohan Pokratath, Jordi Llorca, Jonathan De Roo, Maria Ibáñez

Ligand Conversion in Nanocrystal Synthesis: The Oxidation of Alkylamines to Fatty Acids by Nitrate

Posted

Aug 05, 2021

10.26434/chemrxiv-2021-cn2fr

Serdar Durdagi, Lalehan Oktay, Ece Erdemoglu, Ilayda Tolu, Yesim Yumak, Aysenur Ozcan, Elif Acar, Sehriban Buyukkilic, Alpsu Olkan

Binary-QSAR guided virtual screening of FDA approved drugs and compounds in clinical investigation against SARS-CoV-2 main protease

Posted

Aug 05, 2021

10.26434/chemrxiv-2021-74mkk

Min-Kang Hsieh, Jeffery Klauda

Leaflet Asymmetry Modeling in Lipid Composition of Escherichia coli Cytoplasmic Membrane

Posted

Aug 05, 2021

10.26434/chemrxiv-2021-2tkt2

Christopher H. Hossack, Raymond J. Butcher, Christopher L. Cahill, Claire Besson

Structural Diversity of Lanthanide 3-Nitrotrispyrazolylborates: Tunable Nuclearity and Intra-Ligand Charge Transfer Sensitization of Visible and NIR Ln3+ Emission

Posted

Aug 05, 2021

10.26434/chemrxiv-2021-8b6g9

Simon Boothroyd, Lee-Ping Wang, David Mobley, John Chodera, Michael Shirts

The Open Force Field Evaluator: An automated, efficient, and scalable framework for the estimation of physical properties from molecular simulation

Posted

Aug 05, 2021

10.26434/chemrxiv-2021-jz3zq

10.26434/chemrxiv-2021-ddm5j

Synthesis of Azalurenone Alkaloids by Pd- mediated Intramolecular Oxidative Cyclisation Protocol

Jayanta Kumar Ray

Posted

Aug 05, 2021

Sheena Louisia, Dohyung Kim, Yifan Li, Mengyu Gao, Sunmoon Yu, Peidong Yang

The presence and role of the intermediary CO reservoir in heterogeneous electroreduction of CO2

Posted

Aug 05, 2021

10.26434/chemrxiv-2021-x46f8

Sébastien Depienne, Dimitri Alvarez-Dorta, Mikael Croyal, Ranil Temgoua, Cathy Charlier, david deniaud, Mohammed Boujtita, sebastien gouin

Luminol Anchors Improve the Electrochemical-Tyrosine-Click Labelling of Proteins

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-w3j0f

Wencheng Zhu, Haitao Yu, Yanju Luo, Shunwei Chen, Xujun Zheng

Controllable Antibacterial Activity through Acid-Triggered Molecular Cage Release of Stored Ag+

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-rbblr

10.26434/chemrxiv-2021-v74sm-v3

A simplistic computational procedure for the tunneling splittings caused by the proton transfer

Denis Tikhonov

Posted

Aug 06, 2021

Feng Ni, Ji-Wei Ren, Meng-Nan Tong, Yu-Fen Zhao

Racemization-free synthesis of dipeptide, amide and ester by oxalyl chloride and catalytic triphenylphosphine oxide

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-gvm5c-v2

Adiki Raja Sekhar, Youhei Chitose, Jiří Janoš, Sahar Israeli Dangoor, Andrea Ramundo, Ronit Satchi Fainaro, Petr Slavíček, Petr Klán, Roy Weinstain

Porphyrin as a Versatile Visible-Light-Activatable Organic/Metal Hybrid Photoremovable Protecting Group

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-8s8mr

Eric Hermes, Khachik Sargsyan, Habib Najm, Judit Zádor

Geometry Optimization Speedup Through a Geodesic Approach to Internal Coordinates

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-r1dmp-v3

Changhae Andrew Kim, Troy Van Voorhis

Maximizing TADF via Conformational Optimization

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-x3p63-v2

Changhae Andrew Kim, Nathan D. Ricke, Troy Van Voorhis

Machine Learning Dynamic Correlation in Chemical Kinetics

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-bwcv6-v2

Shin-ichiro Natsuda, Toshiharu Saito, Rei Shirouchi, Yuji Sakamoto, Taiki Takeyama, Yasunari Tamai, Hideo Ohkita

Cascaded energy landscape as a key driver for slow yet efficient charge separation with small energy offset in organic solar cells

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-d6hz1-v2

Takatsugu Kosugi, Masahito Ohue

Quantitative estimate of protein-protein interaction targeting drug-likeness

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-psqq4-v2

Shunya Sugita, Masahito Ohue

Drug-target affinity prediction using applicability domain based on data density

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-hp2p9-v2

Dai-Phat Bui, Minh-Thuan Pham, Hong-Huy Tran, Thanh-Dat Nguyen, Minh Thi Cao, Van Viet Pham

Revisiting the Key Optical and Electrical Characteristics in Reporting Photocatalysis of Semiconductors

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-bs8xg-v2

Nidhi Gour, Vivekshinh Kshtriya, Bharti Koshti, Hanuman Narode, Soumick Naskar

Controlled self-assembly of modified aromatic amino acids

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-p7d0s-v2

Cekdar Vakifahmetoglu, Beyza Hasdemir

Spreadability of Metal Powders for Laser-Powder Bed Fusion via Simple Image Processing Steps

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-spjw4

Michael Doyle, Alexis Gabbey, Wesley McNutt, Rylan Lundgren

Enantioselective Tertiary Electrophile (Hetero)Benzylation: Pd-Catalyzed Substitution of Isoprene Monoxide with Arylacetates

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-24w75

Wei Liu, Maxime Pouvreau, Andrew Stack, Xiaoning Yang, Aurora Clark

The Structure and Dynamics of the NaOH(aq):Gibbsite Interface

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-73q1m

Jin Wen, Sebastian Mai, Leticia Gonzalez

Non-Adiabatic Dynamics Simulations of a Light-Driven Molecular Motor in Solution

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-z3jhf

Raul Losantos, Andreea Pasc, Antonio Monari

Don’t help them to bury the light. The interplay between intersystem crossing and hydrogen transfer in photoexcited curcumin revealed by state-hopping dynamics.

Posted

Aug 06, 2021

10.26434/chemrxiv-2021-313b1

Miao Yu, Georgia Dolios, Lauren Petrick

Reproducible Untargeted Metabolomics Data Analysis Workflow for Exhaustive MS/MS Annotation

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-fxw2c-v2

Yudong Qiu, Daniel Smith, Simon Boothroyd, Hyesu Jang, Jeffrey Wagner, Caitlin C. Bannan, Trevor Gokey, Victoria T. Lim, Chaya Stern, Andrea Rizzi, Xavier Lucas, Bryon Tjanaka, Michael R. Shirts, Michael Gilson, John Chodera, Christopher I. Bayly, David Mobley, Lee-Ping Wang

Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-l070l-v4

Ilias Patmanidis, Riccardo Alessandri, Alex H. de Vries, Siewert J. Marrink

Comparing dimerization free energies and binding modes of small aromatic molecules with different force fields

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-f9vp6-v2

Chemical Education

Rika Kobayashi, Theodorus P. M. Goumans, N. Ole Carstensen, Thomas M. Soini, Nicola Marzari, Iurii Timrov, Samuel Poncé, Edward B. Linscott, Christopher J. Sewell, Giovanni Pizzi, Francisco Ramirez, Marnik Bercx, Sebastiaan P. Huber, Carl S. Adorf, Leopold Talirz

Virtual computational chemistry teaching laboratories – hands-on at a distance

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-vsd4j-v3

Stefan Thumser, Laura Köttner, Nadine Hoffmann, Peter Mayer, Henry Dube

All-Red-Light Photoswitching of Indirubin Controlled by Supramolecular Interactions

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-m1x3t

Fatemah Mukadum, Quan Nguyen, Daniel Adrion, Gabriel Appleby, Rui Chen, Haley Dang, Remco Chang, Roman Garnett, Steven Lopez

Efficient discovery of visible light-activated azoarene photoswitches with long half-lives using active search

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-w32rs

Natalie Boykoff, Prabodhika Mallikaratchy, Jared Lenn, Lina Freage

A bispecific aptamer sensor towards T-cell leukemia detection in the tumor microenvironment

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-2hztc

anand H. Shinde, Nagarjuna Babu Venkata, Punith S., D. S. Sharada

Aluminium Mediated Isocyanide Insertion and Sequential Ring Opening Cyclization (SROC) Strategy: Synthesis of Azole Fused Benzimidazoquinazoline Skeletons

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-jb5m1

Gilian Thomas, Kiera Ronda, Scott McIndoe

A mechanistic investigation of the Pd-catalyzed cross-coupling between N-tosylhydrazones and aryl halides

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-q09gr

Naohiko Yoshikai, Jinkui Chai, Wei Ding, Shingo Ito, Junliang Wu

Ritter-Type Iodo(III)amidation of Unactivated Alkynes for the Stereoselective Synthesis of Multisubstituted Enamides

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-c2ftp

Hang Hu, Jyothsna Padmakumar Bindu, Julia Laskin

Self-supervised Clustering of Mass Spectrometry Imaging Data Using Contrastive Learning

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-h05bk

Atieh Aghajani, Marie-Pierre Santoni, Peyman Mirzaei, Ahmed Mohamed, Mohamed CHEHIMI, Mohamed Jouini

Tuning diazonium modification of gold nanoparticles for fuel cell application

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-cmbr3

Farbod Salahi, Chengbo Yao, Jack Norton, Scott Snyder

A Programmable Synthesis of Diverse Terpene Architectures from Phenols

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-m5q24

Chemical Engineering and Industrial Chemistry

Oleg Semyonov, Dmitry Kogolev, Andrii Trelin, Mekhman Yusubov, Olga Guselnikova, Pavel Postnikov

Synergetic effect of metal-organic framework UiO-66 and silver plasmonic nanoparticles on PET waste support in degradation of nerve agent simulant

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-ft3lc

Connor Frye, Dominic Egger, Errikos Kounalis, Adam Pearce, Yukun Cheng, Ian Tonks

α-Diimine Synthesis via Titanium-Mediated Multicomponent Diimination of Alkynes with C-Nitrosos

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-dmdqr

Dianwei Hou, Christopher Heard

Migration of Zeolite-Encapsulated Pt and Au Under Reducing Atmospheres

Posted

Aug 09, 2021

10.26434/chemrxiv-2021-d6s5c-v2

Jianguo Liu, Jiangmin Sun, Shanshan Lin, Longlong Ma

Using Graphene Encapsulated Ni and Pd Catalysts with Solvent Effect to Achieve Highly Chemo-Selective Hydrogenation of 4-Nitrostyrene to Different Products

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-687lb

Jürgen Köfinger, Gerhard Hummer

Empirical optimization of molecular simulation force fields by Bayesian inference

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-tsbj3-v2

Mingtan Dong, Zhenbing She, Xiong Xiong, Zejiao Luo

Automated analysis of microplastics based on vibrational spectroscopy: Are we measuring the same metrics?

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-hqr34-v3

Maria Fonseca Guzman, Michael Ross

Radiative Contributions Dominate Plasmon Broadening for Post-Transition Metals in the Ultraviolet

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-pk3k7-v5

Xia Wang, Zeyu Liu, Xiufen Yan, Tian Lu, Weiwei Xiong

Bonding character, electron delocalization, and aromaticity of cyclo[18]carbon (C18) precursors, C18-(CO)n (n = 6, 4, and 2): Focusing on the effect of -CO groups

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-01pw7-v2

Jonas Rein, Jonathan M. Meinhardt, Julie L. Hofstra Wahlman, Matthew S. Sigman, Song Lin

An Explosophore-Based Approach Towards the Prediction of Energetic Material Sensitivity Properties

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-16f6w-v2

Gregory Voth, Chenghan Li

Using Constrained Density Functional Theory to Track Proton Transfers and to Sample Their Associated Free Energy Surface

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-qkzn7-v2

Xinqiao Wang, Chuansheng Yao, Yun Zhang, Jiahui Yu, Haoran Qiao, Chengyun Zhang, Yejian Wu, Renren Bai, Hongliang Duan

From Theory to Experiment: Transformer-Based Generation Enables Rapid Discovery of Novel Reactions

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-c192z-v2

Kirill Shmilovich, Sayak Panda, Anna Stouffer, John Tovar, Andrew Ferguson

Hybrid Computational-Experimental Data-Driven Design of Self-Assembling Pi-Conjugated Peptides

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-l42ch

Rakesh Puthenkalathil, Bernd Ensing

Computational study of electron transport in [FeFe] hydrogenase enzymes

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-2vqgs

Elizabeth Delesky, Luis Garcia, Aparna Lobo, Jaqueline Wallat, Garret Miyake, Wil Srubar III

A Bioinspired Threonine-based Antifreeze Protein Mimic with Potent Ice Recrystallization Inhibition Activity

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-h9v9p

Boyu Shi, Jihyeon Gim, Linze Li, Chongmin Wang, Anh Vu, Jason Croy, Michael Thackeray, Eungje Lee

LT-LiMn0.5Ni0.5O2: A Unique Co-Free Cathode for High Energy Li-Ion Cells

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-pjq7f

Marty DeWitt, Mark Babin, Daniel Neumark

High Resolution Photoelectron Spectroscopy of Vibrationally Excited OHˉ

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-kjh23-v3

Mark A. Levenstein, Kristen L. Marhaver, Zachary A. Quinlan, Haley M. Tholen, Lucas Tichy, Joaquín Yus, Ian Lightcap, Linda Wegley Kelly, Gabriel Juarez, Mark J. A. Vermeij, Amy J. Wagoner Johnson

Engineered Substrates Reveal Species-Specific Inorganic Cues for Coral Larval Settlement

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-r1gxj

Yan Jing, Evan Wenbo Zhao, Marc-Antoni Goulet, Meisam Bahari, Eric Fell, Shijian Jin, Ali Davoodi, Erlendur Jónsson, Min Wu, Clare Grey, Roy Gordon, Michael Aziz

Electrochemical Regeneration of Anthraquinones for Lifetime Extension in Flow Batteries

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-x05x1

Larissa Schaper, Julian Keupp, Rochus Schmid

Molecular Dynamics Simulations of the Breathing Phase Transition of MOF Nanocrystallites II: Explicitly Modeling the Pressure Medium

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-zsf8s

Suvajit Koley, Kaylee Cayton, Gisela Gonzalez-Montiel, M. Ramu Yadav, Douglas Orsi, Paul H-Y Cheong, Ryan Altman

Cu(II) Catalyzed Unsymmetrical Di-oxidation of gem-Difluoroalkenes to Generate α,α-Difluorinated-α-Phenoxyketones, an Unstudied Substructure

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-w4mv5

10.26434/chemrxiv-2021-vkkl4

How two molecules self-assemble and what accelerates their assembly

Yuan-Ping Pang

Posted

Aug 10, 2021

Ji-Hyung Han, Eunjin Jwa, Hongjun Lee, Eun Joong Kim, Joo-Youn Nam, Kyo Sik Hwang, Namjo Jeong, Jiyeon Choi, Hanki Kim, Youn-Cheul Jeung, Taek Dong Chung

Direct Seawater Electrolysis via Synergistic Acidification by Inorganic Precipitation and Proton Flux from Bipolar Membrane

Posted

Aug 10, 2021

10.26434/chemrxiv-2021-755dj

A. Lennart Schleper, Kenichi Goushi, Christoph Bannwarth, Bastian Haehnle, Philipp Welscher, Chihaya Adachi, Alexander Kuehne

Hot Exciplexes in U-Shaped TADF Molecules with Emission from Locally Excited States

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-9q8zf-v2

Haozhe Wang, Zhenpeng Yao, Gang Seob Jung, Qichen Song, Marek Hempel, Tomas Palacios, Gang Chen, Markus J. Buehler, Alan Aspuru-Guzik, Jing Kong

Frank-van der Merwe Growth in Bilayer Graphene

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-zgpzd-v2

Sibin Wang, Oleksii Zhelavskyi, Jeonghyo Lee, Alonso J. Arguelles, Yaroslav Khomutnyk, Enoch A. Mensah, Hao Guo, Rami Hourani, Paul M. Zimmerman, Pavel Nagorny

Studies of Catalyst-Controlled Regioselective Acetalization and Its Application to Single-Pot Synthesis of Differentially Protected Saccharides.

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-t98xh-v2

Jason Tang, Igor Tsigelny, Jerry Greenberg, Mark Miller, Valentina Kouznetsova

Potential SARS-CoV-2 Nonstructural Protein 15 (NSP15) Inhibitors: Repurposing FDA-Approved Drugs

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-ht9sx

Kah-Meng Yam, Yongjie Zhang, Na Guo, Hui Deng, Chun Zhang

Two-dimensional Graphitic Metal Carbides: A New Class of Atomically Thin Carbon-based Crystals

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-mk3r6

Earth, Space, and Environmental Chemistry

Ana Jocic, Stefan Breitenbach, Danica Bajuk-Bogdanović, Igor Pašti, Christoph Unterweger, Christian Fürst, Tamara Lazarević-Pašti

Viscose-derived activated carbons fibers as highly efficient adsorbents for dimethoate removal from water

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-s1dtc

Lokpati Mishra, Tusar Bandyopadhyay

Unbinding of hACE2 and Inhibitors from the Receptor Binding Domain of SARS-CoV-2 Spike Protein

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-8ct2v

Stefan Weber, Daniel Zobernig, Berthold Stöger, Luis Veiros, Karl Kirchner

Hydroboration of terminal alkenes and trans-1,2-diboration of terminal alkynes catalyzed by a Mn(I) alkyl complex

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-vcbs9

Sergio Marti, Kemel Arafet, Alessio Lodola, Adrian Mulholland, Katarzyna Swiderek, Vicent Moliner

Impact of warhead modulations on the covalent inhibition of SARS-CoV-2 Mpro explored by QM/MM simulations

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-590p0

Shao-Chi Lee, Che-Ming Hsu, Hsin Kao, Li-Yun Li, Zong-Nan Tsai, Yong-Ting Tsao, Yu-Ling Hsu, Shinje Miñoza, Cheng-chau Chiu, Hsuan-Hung Liao

Studies on the Synthesis of Perfluoroaryl Sulfides and their Application in Desulfurative Nickel-Catalyzed Reductive Cross-Coupling

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-fdd2c

Darrell Gregory, Collin Britten, Keisha Walters, Ömer Özgür Çapraz

Investigating the Impact of Solid-Electrolyte Interface on Dendrite Formation: A Case Study Based on Zinc Metal Electrodes

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-wpjjk

Felicitas Jansen, Philipp Schuster, Markus Lamla, Christian Trautwein, Alexander Kühne

Biodegradable Polyimidazole Particles as Contrast Agents produced by Direct Arylation Polymerization

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-qt38v

10.26434/chemrxiv-2021-snbn0

Resonantly-Enhanced Difference-Frequency Generation in the Core X-ray Absorption of Molecules

Carles Serrat

Posted

Aug 11, 2021

Maria Luisa Faquetti, Francesca Grisoni, Petra Schneider, Gisbert Schneider, Andrea Burden

Off-target profiling of tofacitinib and baricitinib by machine learning: a focus on thrombosis and viral infection.

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-p56dh

Daniel Zell, Cian Kingston, Janis Jermaks, Sleight Smith, Natalie Seeger, Jana Wassmer, Lauren Sirois, Chong Han, Haiming Zhang, Matthew Sigman, Francis Gosselin

Stereoconvergent and -divergent Synthesis of Tetrasubstituted Alkenes by Nickel-Catalyzed Cross-Couplings

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-sb0fn

Nicholas Randell, Renaud Miclette Lamarche, Francesco Tintori, Roman Chernikov, Gregory Welch, Simon Trudel

Photodeposited polyamorphous CuOx hole-transport layers in organic photovoltaics

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-25t0l

Jack G. Haggett, Gun Su Han, Angela R. Moser, Dylan Domaille

Diazaborines Resist H2O2-Mediated Oxidation But React Rapidly with Peroxynitrite in Aqueous Buffer

Posted

Aug 11, 2021

10.26434/chemrxiv-2021-l9zsv

Deb Ranjan Banerjee, Abhisek Jana, Tarun Roy, Sarbajit Layek, Subhash Ghosal

Computational investigation on natural quinazoline alkaloids as potential inhibitors of the main protease (Mpro) of SARS_CoV_2

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-4bkvh

Christian Bengs, Laurynas Dagys, Gamal Moustafa, James Whipham, Mohamed Sabba, Alexey Kiryutin, Konstantin Ivanov, Malcolm Levitt

Nuclear Singlet Relaxation by Chemical Exchange

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-vlbbj

Olivia Cracchiolo, Dean Edun, Vincent Betti, Jacob Goldberg, Arnaldo Serrano

Cross-⍺/β Polymorphism of PSMα3 Fibrils

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-3bllg-v3

Xinhai Zhang, Jun Zhao, Kai Liu, Guangfeng Li, Dong Zhao, Zhaoming Zhao, Junjun Wan, Xue Yang, Ruixue Bai, Yongming Wang, Wei Zhang, Xuzhou Yan

Weldable and Closed-loop Recyclable Monolithic Dynamic Covalent Polymer Aerogels

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-gxp40-v2

Andrew Farrell, Mario González Jiménez, Nikita Tukachev, David A. Turton, Ben A. Russell, Sarah Guinane, Hans Martin Senn, Klaas Wynne

Characterisation of the Boson Peak from the Glass into the Liquid

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-24dct-v2

Bing-Yu Li, Lauren Voets, Ruben Van Lommel, Fien Hoppenbrouwers, Mercedes Alonso, Steven H. L. Verhelst, Wim M. De Borggraeve, Joachim Demaerel

SuFEx-Enabled, Chemoselective Synthesis of Triflates, Triflamides and Triflimidates

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-8wr8x

Deping Hu, Jiawei Peng, Lipeng Chen, Maxim Gelin, Zhenggang Lan

The Spectral Fingerprint of Excited-State Energy Transfer in Dendrimers through Polarization-Sensitive Transient-Absorption Pump-Probe Signals: On-the-Fly Nonadiabatic Dynamics Simulations

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-97fr1

Jiayi Cen, Ioanna Pallikara, Jonathan Skelton

Structural Dynamics and Thermal Transport in Bismuth Chalcogenide Alloys

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-8487n

Sourabh Kumar, Felix Zeller, Tim Stauch

A Two-Step Baro-Mechanical Cycle for Repeated Activation and Deactivation of Mechanophores

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-kvnw6

Chunlin Xu, Chuang Yao, Shaohui Zheng

Effects of lateral-chain thiophene fluorination on morphology and charge transport of BDT-T based small molecule donors: A study with multiscale simulations

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-hrmlj

Foad Tehrani, Khaleel Assaf, Robert Hein, Thomas Nugent, Werner Nau

Supramolecular Catalysis of a Catalysis-Resistant Diels-Alder Reaction: Rapid Dimerization of Cyclopentadiene inside Cucurbit[7]uril

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-k8b06

Andrew J. Greener, Patrycja Ubysz, Will Owens-Ward, George Smith, Adrian C. Whitwood, Michael J. James

Radical–Anion Coupling Through Reagent Design: Hydroxylation of Aryl Halides

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-szmqs

Dariusz Mitoraj, Igor Krivtsov, Chunyu Li, Ashwene Rajagopal, Changbin Im, Christiane Adler, Kerstin Köble, Olena Khainakova, Julian Hniopek, Christof Neumann, Andrey Turchanin, Ivan da Silva, Michael Schmitt, Robert Leiter, Tibor Lehnert, Jürgen Popp, Ute Kaiser, Timo Jacob, Carsten Streb, Benjamin Dietzek, Radim Beranek

A Study in Red: The Overlooked Role of Azo-Moieties in Polymeric Carbon Nitride Photocatalysts with Strongly Extended Optical Absorption

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-ffx98

Rohan Hudson, Alexandra Stuart, Jessica de la Perrelle, David Huang, Tak W. Kee

Nanoparticle–Size–Dependent Singlet Fission and Exciton Dynamics in Amorphous TIPS-Pentacene

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-rznlz

Rachelle M. Choueiri, Stephen W. Tatarchuk, Anna Klinkova, Leanne D. Chen

Mechanism of Ammonia Oxidation to Dinitrogen, Nitrite, and Nitrate on 𝛽-Ni(OH)2 from First-Principles Simulations

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-7z76q

Miao Wang, Jinglan Wen, Yahao Huang, Peng Hu

Selective degradation of styrene-contained plastics catalyzed by iron under visible light

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-mczbs

Suneela Pyreddy, Arpita Poddar, Francesco Carraro, Shakil Ahmed Polash, Chaitali Dekiwadia, Zeyad Nasa, Srinivasa Reddy Telukutla, Paolo Falcaro, Ravi Shukla

ZIF-C as non-viral delivery system for CRISPR/Cas9 mediated hTERT knockdown in cancer cells

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-d3dr8

Andreas S. Schulz, Cornelis A. M. Harteveld, G. Julius Vancso, Jurriaan Huskens, Peter Cloetens, Willem L. Vos

Targeted positioning of quantum dots inside 3D silicon photonic crystals revealed by synchrotron X-ray fluorescence tomography

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-sbpbk

Hyunseok Kim, Jiayu Zhao, Jinhye Bae, Liana M. Klivansky, Eric Dailing, Yi Liu, John R. Cappiello, K. Barry Sharpless, Peng Wu

Chain-Growth SuFEx Polycondensation: Molecular Weight Control and Synthesis of Degradable Polysulfates

Posted

Aug 12, 2021

10.26434/chemrxiv-2021-3qs25-v2

Takashi Niwa, Yuta Uetake, Motoyuki Isoda, Tadashi Takimoto, Miki Nakaoka, Daisuke Hashizume, Hidehiro Sakurai, Takamitsu Hosoya

Lewis acid-mediated Suzuki–Miyaura Cross-Coupling Reaction

Posted

Aug 13, 2021

10.26434/chemrxiv-2021-kmfr5-v3

Maria Khrenova, Fedor Mulashkin, Alexander Nemukhin

Modeling Spectral Tuning in Red Fluorescent Proteins Using the Dipole Moment Variation upon Excitation

Posted

Aug 13, 2021

10.26434/chemrxiv-2021-b1rdn

Earth, Space, and Environmental Chemistry

Rebecca Tanzer-Gruener, Liam Dugan, Mark Bier, Allen Robinson, Albert Presto

Watching Paint Dry: I/VOC Emissions from Architectural Coatings and their Impact on SOA Formation

Posted

Aug 13, 2021

10.26434/chemrxiv-2021-dff7z

Alex Squires, Jacob M. Dean, Benjamin J. Morgan

Aliovalent doping response and impact on ionic conductivity in the antiperovskite solid electrolyte Li3OCl

Posted

Aug 13, 2021

10.26434/chemrxiv-2021-hzrls

Tobias Gensch, Sleight Smith, Thomas Colacot, Yam Timsina, Guolin Xu, Ben Glasspoole, Matthew Sigman

Design and Application of a Screening Set for Monophosphine Lig-ands in Metal Catalysis

Posted

Aug 13, 2021

10.26434/chemrxiv-2021-fgm7v

10.26434/chemrxiv-2021-2s4hl

A Unified Strategy to Access Trans-Syn-Fused Drimane Meroterpe-noids: Chemoenzymatic Total Syntheses of Polysin, N-Acetyl-Polyveoline and the Chrodrimanins

Fuzhuo Li, Hans Renata

Posted

Aug 13, 2021

Xia Wang, Nvdan Hu, Wenlong Kong, Baoan Song, Shengkun Li

Facile and Divergent Optimization of Chromazonarol Enabled the Identification of Simplified Drimane Meroterpenoids as Novel Pharmaceutical Leads

Posted

Aug 13, 2021

10.26434/chemrxiv-2021-6rqb2

Weiming Jiang, Ping Wang, Ken-ichi Otake, Susumu Kitagawa, Yasuto Noda, Kazuyuki Takeda, Kiyonori Takegoshi

Host-Guest Interactions in C2H2/CO2 Discriminative Covalent Organic Framework Probed by Solid-State NMR

Posted

Aug 13, 2021

10.26434/chemrxiv-2021-1drg9

Nickolas Gantzler, Adrian Henle, Praveen Thallapally, Xiaoli Fern, Cory Simon

Non-injective gas sensor arrays: identifying undetectable composition changes

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-d8f3f-v2

Carson Mize, Sara Isbill, Sharani Roy

Insight into subsurface adsorption derived from a lattice-gas model of atomic oxygen on Ag(111)

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-kc81w-v2

Nidhi Gour, Bharti Koshti, Soumick Naskar, Vivekshinh Kshtriya, Hanuman Narode

Controlled aggregation properties of modified single amino acids

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-p8gds

Bartłomiej Kryszak, Konrad Szustakiewicz, Paulina Dzienny, Adam Junka, Justyna Paleczny, Patrycja Szymczyk-Ziółkowska, Viktoria Hoppe, Michał Grzymajło, Arkadiusz Antończak

‘Cookies on a tray’: Superselective Hierarchical Microstructured Poly(L-lactide) Surface As a Decoy For Cells

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-c3zxp

Rakesh Puthenkalathil, Bernd Ensing

QM/MM study of proton transport process in [FeFe] hydrogenase enzyme

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-f2r25

Joseph Zurakowski, Brady Austen, Maeve Dufour, David Nelson, Marcus Drover

Lewis Acid-Promoted Oxidative Addition at a [Ni0(diphosphine)2] Complex: The Critical Role of a Secondary Coordination Sphere

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-t8p0f

Dominique M. Brager, Aaron D. Nicholas, Mark H. Schofield, Christopher L. Cahill

Pb-oxo Interactions in Uranyl Hybrid Materials: a Combined Experimental and Computational Analysis of Bonding and Spectroscopic Properties

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-d1f05

Pablo Ricardo Arantes, Marcelo Depólo Polêto, Conrado Pedebos, Rodrigo Ligabue-Braun

Making it rain: cloud-based molecular simulations for everyone

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-9f2m5

Yi Yu, Yi-Min Jiang, Shao-Fen Wu, Zhaojiang Shi, Jin-Nan Wu, Yaofeng Yuan, Ke-Yin Ye

Electrochemistry Enabled Selective Vicinal Fluorosulfenylation and Fluorosulfoxidation of Alkenes

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-bpgxh

Max Pinheiro Jr, Fuchun Ge, Nicolas Ferré, Pavlo O. Dral, Mario Barbatti

Choosing the right molecular machine learning potential

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-txl5t

Suichi Ebisawa, Msatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, Tetsuya Taketsugu

Natural reaction orbitals

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-l5pck

Jianguo liu, Jiangmin Sun, Shanshan Lin, Longlong Ma

Graphene Encapsulated Ni@N/C Catalyst for Highly Selec- tive Semi-hydrogenation of Terminal Alkynes

Posted

Aug 16, 2021

10.26434/chemrxiv-2021-c3kcp

Sallye Gathmann, M. Alexander Ardagh, Paul Dauenhauer

Catalytic Resonance Theory: Negative Dynamic Surfaces for Programmable Catalysts

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-swdld

David Chen, Chenbiao Xu, Timothy Minton

Effect of Silicone Coating on Atomic Oxygen Reactivity with Carbon Fiber Preform and Phenolic Impregnated Carbon Ablator

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-bqtm9

Lijuan Yu, Duncan Cullen, Mahbod Morshedi, Michelle Coote, Nicholas White

Room temperature hydrolysis of benzamidines and benzamidiniums in weakly basic water

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-rw953

Marco Beaumont, Blaise L. Tardy, Guillermo Reyes, Tetyana V. Koso, Elisabeth Schaubmayr, Paul Jusner, Alistair W. T. King, RAYMOND DAGASTINE, Antje Potthast, Orlando J. Rojas, Thomas Rosenau

Assembling Native Elementary Cellulose Nanofibrils via a Reversible and Regioselective Surface Functionalization

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-3qhbh-v3

Molly Lightowler, Shuting Li, Xiao Ou, Xiaodong Zou, Ming Lu, Hongyi Xu

A 47-year-old misunderstanding: Indomethacin Polymorph δ revealed to be two plastically bendable crystal forms by 3D electron diffraction

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-s9fhf

Péter Fehér, Ádám Madarász, András Stirling

Multiscale Modeling of Electronic Spectra Including Nuclear Quantum Effects

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-dptv4-v2

Jiajun Ren, Yuanheng Wang, Weitang Li, Tong Jiang, Zhigang Shuai

TD-DMRG coupled with n-mode representation potentials for the excited state radiationless decay rate: formalism and application to azulene

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-tnngb

Tingke Rao, Wangchao Yuan, Nivetha Jeyachandran, Azeem Ghulam Nabi, Devis Di Tommaso, Cristina Giordano

Study on the structure vs activity of designed non-precious metal electrocatalysts for CO2 conversion

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-5prsn

Mowei Zhou, Joseph Laureanti, Callum Bell, Mi Kwon, Qingyan Meng, Irina Novikova, Dennis Thomas, Carrie Nicora, Ryan Sontag, Diana Bedgar, Isabelle O’Bryon, Eric Merkley, Bojana Ginovska, John Cort, Laurence Davin, Norman Lewis

De novo Sequencing and Native Mass Spectrometry Reveals Hetero-Association of Dirigent Protein Homologs and Potential Interacting Proteins in Forsythia × intermedia

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-s5qp7

Mamoru Tobisu, Hayato Fujimoto, Momoka Kusano, Takuya Kodama

Three-Component Coupling of Acyl Fluorides, Silyl Enol Ethers, and Alkynes by P(III)/P(V) Catalysis

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-dmdhk

Nidhi Gour, Bharti Koshti, Soumick Naskar, Vivekshinh Kshtriya, Hanuman Narode

Self-assembled Structures Formed by Fmoc modified aliphatic amino acids

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-2930x

Padmika Wadanambi, Uthpali Mannapperuma, Nimanthi Jayathilaka

Molecular docking and ADMET based study to identify potential phytochemical inhibitors for papain-like protease of SARS-CoV-2

Posted

Aug 17, 2021

10.26434/chemrxiv-2021-5j78t

Dongyang Li, Kushal Panchal, Naveen Kumar Vasudevan, Roozbeh Mafi, Li Xi

Effects of molecular design parameters on plasticizer performance in poly(vinyl chloride): a comprehensive molecular simulation study

Posted

Aug 18, 2021

10.26434/chemrxiv-2021-4j8z6

Chemical Education

10.26434/chemrxiv-2021-2vwc1

Organic Lecture: Teaching the Fluidity of Covalent Bonds

Douglass Taber

Posted

Aug 18, 2021

Ratul Bhowmik, Ranajit Nath, Ratna Roy

Screening Of Zinc Database Against Streptococcal Cysteine Protease Enzyme For Identification Of Novel Group A Streptococcus Inhibitors

Posted

Aug 18, 2021

10.26434/chemrxiv-2021-jwlbz

Zhenpei Zhou, Maximilian Springer, Weixiang Geng, Xinyue Zhu, Tianchun Li, Manman Li, Yu Jing, Thomas Heine

Rational design of Two-dimensional Binary Polymers from Hetero Triangulenes for Photocatalytic Water Splitting

Posted

Aug 18, 2021

10.26434/chemrxiv-2021-1w08t

Margarita Shepelenko, Anna Hirsch, Neta Varsano, Lia Addadi, Leeor Kronik, Leslie Leiserowitz

Polymorphism, Structure, and Nucleation of Cholesterol.H2O at Aqueous Interfaces and in Pathological Media: Revisited from a Computational Perspective

Posted

Aug 18, 2021

10.26434/chemrxiv-2021-qbw1t-v2

10.26434/chemrxiv-2021-12p4x-v2

Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design

Yumiao Ma, Zhaohong Wang

Posted

Aug 18, 2021

Joshua M. Carr, Taylor G. Allen, Bryon W. Larson, Iryna G. Davydenko, Raghunath R. Dasari, Stephen Barlow, Seth R. Marder, Obadiah G. Reid, Garry Rumbles

Short and Long-Range Electron Transfer Compete to Determine Free-Charge Yield in Organic Semiconductors

Posted

Aug 18, 2021

10.26434/chemrxiv-2021-mmvwx-v2

Wei Liu, Qiang Wu, Miao Wang, Yahao Huang, Peng Hu

Iron Catalyzed C-C Single Bond Cleavage of Alcohols

Posted

Aug 18, 2021

10.26434/chemrxiv-2021-85brt-v2

Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John Trant

Effect of Mono-Vacant Defects on the Adsorption Properties of Deep Eutectic Solvents onto Hexagonal Boron-Nitride Nanoflakes

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-2h7x5

Yu-Chuan Chien, Daniel Brandell, Matthew J. Lacey

Towards reliable three-electrode cells for lithium–sulfur batteries

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-gznvz

Jayanta Kumar Ray, Suvendu Dhara

Synthesis of Phenanthridine by Palladium Catalyzed Suzuki Coupling and Condensation Reaction

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-vcj33

Pawel Dydio, Lukas Veth, Hanusch Grab, Sebastian Martinez, Cyril Antheaume

Transfer C-H Borylation of Alkenes under Rh(I)-Catalysis: In-sight into the Mechanism, Selectivity-Control & Synthetic Capacity

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-0qqwv

David M. Sanchez, Umberto Raucci, Todd J. Martínez

In Silico Discovery of Multistep Chemistry Initiated by a Conical Intersection: The Challenging Case of Donor Acceptor Stenhouse Adducts

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-g8vm4

Soumen Sinhababu, Maxim Radzhabov, Neal Mankad

Cooperative C-O Bond Activation by a Heterobinuclear Al-Fe Complex Operating by a Radical Pair Mechanism

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-xt242

Yasmine S. Zubi, Kosuke Seki, Ying Li, Andrew Hunt, Bingqing Liu, Benoît Roux, Michael C. Jewett, Jared C. Lewis

Metal-Responsive Regulation of Enzyme Catalysis using Genetically Encoded Chemical Switches

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-9ql74

phil baran, Michał Ociepa, Kyle Knouse, David He, Julien Vantourout, Dillon Flood, Natalia Padial, Jason Chen, Brittany Sanchez, Emily Sturgell, Bin Zheng, Shenjie Qiu, Michael Schmidt, Martin Eastgate

Mild and Chemoselective Phosphorylation of Alcohols Using a PSI-Reagent

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-4ksng

10.26434/chemrxiv-2021-h2110

Nonlinear Correlation between Reduced Mass and Computed Activation Energy

Masatoshi Kawashima

Posted

Aug 19, 2021

Tianyu Huang, Dongdong Zhang, Ge Zhan, Qi Wang, Guomeng Li, Xiangchen Hong, Ziyang Liu, Lian Duan

Boosting the Efficiency and Stability of Blue TADF Emitters by Deuteration

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-hrlf1

Peihong Xiao, Zipeng Shen, Deliang Wang, Yinzhen Pan, Ying Li, Junyi Gong, Lei Wang, Dong Wang, Ben Zhong Tang

Precise Molecular Engineering of Type I Photosensitizers with Near-Infrared Aggregation-Induced Emission for Image-Guided Photodynamic Killing of Multidrug-Resistant Bacteria

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-ltlpw

Patrick Kimber, Pooja Goddard, Iain Wright, Felix Plasser

The role of excited-state character, structural relaxation, and symmetry breaking in enabling delayed fluorescence activity in push-pull chromophores

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-b3jfg

Seyma Alcicek, Piotr Put, Danila Barskiy, Vladimir Kontul, Szymon Pustelny

Zero-field J-Spectroscopy of Urea: Spin-Topology Engineering by Chemical-Exchange

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-9mjvp

Pia Winterwerber, Colette J. Whitfield, David Y. W. Ng, Tanja Weil

Multi-Wavelength Photopolymerization of Stable Poly(Catecholamines)-DNA Origami Nanostructures

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-dvkpb

Luis Martínez-Crespo, Lau Halgreen, Márcio Soares, Igor Marques, Vítor Félix, Hennie Valkenier

Hydrazones in anion transporters: The detrimental effect of a second binding site

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-18gpl-v2

Ioanna Pallikara, Jonathan Skelton

Phase Stability of the Tin Monochalcogenides SnS and SnSe: A Quasi-Harmonic Lattice-Dynamics Study

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-4gc5v-v3

Alasdair Cooper, Megan Greaves, William Donohoe, Paul Burton, Thomas Ronson, Alan Kennedy, David Nelson

Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-0l4lq

Fabio Urbina, Kushal Batra, Kevin Luebke, Jason White, Daniel Matsiev, Lori Olson, Jeremiah Malerich, Maggie Hupcey, Peter Madrid, Sean Ekins

UV-adVISor: Attention-Based Recurrent Neural Networks to Predict UV-Vis Spectra

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-cpxh9

Adrien Sthoer, Sanghamitra Sengupta, Ellen Adams, Robert Corkery, Heather Allen, Eric Tyrode

La3+ and Y3+ interactions with the carboxylic acid moiety at the liquid/vapour interface: identification of binding complexes, charge reversal, and detection limits.

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-28p74

Rai Silva, Humberto Freitas, Njogu Kimani, Cleydson Santos, Samuel Silva da Pita

Natural Products-based drug design from Bahia Semi-Arid region against SARS-CoV-2 Mpro (3Clpro)

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-4j0f0

Benjamin Wigman, Woojin Lee, Wenjing Wei, Ken Houk, Hosea Nelson

Electrochemical Fluorination of Vinyl Boronates Through Donor-Stabilized Vinyl Carbocation Intermediates

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-j5lrx

Hiroaki Hata, Duy Tran, Mohamed Marzouk, Akio Kitao

Binding Free Energy of Protein/Ligand Complexes Calculated using Dissociation Parallel Cascade Selection Molecular Dynamics and Markov State Model

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-51bwf

Agriculture and Food Chemistry

Holger Hoffmann, Lars Andernach, Clemens Kanzler, Franziska S. Hanschen

Novel transformation products from the glucosinolate breakdown products isothiocyanates and thioglucose formed during cooking

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-cvvgp

Lars Herrmann, Ivan Yaremenko, Aysun Çapcı, Julia Struwe, Jan Hodek, Yulia Belyakova, Peter Radulov, Grigoriy Stepanov, Jan Weber, Alexander Terent'ev, Lutz Ackermann, Svetlana Tsogoeva

Artemisinin and Quinoline Hybrid Compounds Inhibit Replication of SARS-CoV-2 In Vitro

Posted

Aug 19, 2021

10.26434/chemrxiv-2021-qlk08

10.26434/chemrxiv-2021-x5sj7

National Institutes of Health (NIH) Workshop on Reaction Informatics

Wendy Warr

Posted

Aug 19, 2021

MD. Ashiqur Rahman, Rumana Akter Rumi

In-Silico Structural prediction and functional annotation of uncharacterized protein Q7TLC7 (Y14_SARS) presence in SARS-COV2

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-phwsx

Ji Liu, Hongliang Lu, David Wei Zhang, Michael Nolan

Self-limiting Nitrogen/Hydrogen Plasma Radical Chemistry in Plasma-Enhanced Atomic Layer Deposition of Cobalt

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-bnmmn

Björn Siekmeyer, Dennis Lübken, Kevin Bajerke, Markus Kalesse

Bioinspired Total Synthesis of (±)-Antroalbocin A enabled by a Photochemical 1,3-Acyl Shift

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-3pd4x

Lukas Friederici, Eric Schneider, Gaëtan Burnens, Thorsten Streibel, Pierre Giusti, Christopher Paul Rüger, Ralf Zimmermann

Comprehensive chemical description of pyrolysis chars from low-density polyethylene (LDPE) by thermal analysis hyphenated to different mass spectrometric approaches

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-2tsd1-v2

Vijay Thakur, Munish Chandel

Sustainability assessment of biodiesel produced from Jatropha curcas using life cycle assessment approach

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-j9v6d

Vendy Fialkova, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov

Lib-INVENT: Reaction Based Generative Scaffold Decoration for in silico Library Design

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-57sv1-v2

Qiang Wen, Maria Chiara di Gregorio, Linda J. W. Shimon, Eugeny V. Alexandrov, Davide M. Proserpio, Milko E. van der Boom, Michal Lahav

Chiral Motifs in Interpenetrated Metal-Organic Frameworks Formed from Achiral Tetrahedral Ligands

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-bf301

Benjamin Klemm, Reece Lewis, Irene Piergentili, Rienk Eelkema

Temporally programmed polymer - solvent interactions using a chemical reaction network

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-jh5jm

Yunzhe Wang, Shanping Liu, Peter Lile, Sam Norwood, Alberto Hernandez, Sukriti Manna, Tim Mueller

Accelerated Prediction of Atomically Precise Cluster Structures Using On-the-fly Machine Learning

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-q3wng

Jason Dutton, Jack Clegg, David Wilson, Tiffany Poynder, Aseel Bakro, Lachlan Sharp-Bucknall

Lewis acid activation of Weiss’ Reagents ([PhI(Pyr)2]2+) with boranes and isolation of [PhI(4-DMAP)]2+

Posted

Aug 20, 2021

10.26434/chemrxiv-2021-rlc37

Rosalyn Falconer, Keelan Byrne, Gary Nichol, Tobias Krämer, Michael Cowley

Reversible Dissociation of a Dialumene

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-6443s

Reyhaneh Toufanian, Xingjian Zhong, Joshua Kays, Alexander Saeboe, Allison Dennis

Correlating ZnSe Quantum Dot Absorption with Particle Size and Concentration

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-m8kbg-v4

Akshansh Mishra, Eyob Meseele Sefene, Assefa Asmare Tsegaw

Process parameter optimization of 6061AA Friction Stir Welded Joints using Supervised Machine Learning Regression-based Algorithms

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-hh7nn

Alexis Fenton, Jr., Fikile Brushett

Using voltammetry augmented with physics-based modeling and Bayesian hypothesis testing to identify analytes in electrolyte solutions

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-nfp3b-v3

Timothy Siegler, Wiley Dunlap-Shohl, Yuhuan Meng, Wylie Kau, Preetham Sunkari, Chang-En Tsai, Zachary Armstrong, Yu-Chia Chen, David Beck, Marina Meila, Hugh Hillhouse

Water-Accelerated Photo-oxidation of CH3NH3PbI3 Perovskite: Mechanism, rate orders, and rate constants

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-30ggh-v2

Daniel Back, Brenda Shaffer, Joyce Loper, Benjamin Philmus

Untargeted identification of alkyne containing natural products using ruthenium catalyzed azide alkyne cycloaddition reactions coupled to LC-MS/MS.

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-hwwr6-v3

Julio Lloret-Fillol, Carla Casadevall, David Pascual, Jordi Aragón, Arnau Call, Alicia Casitas, Irene Casademont-Reig

Light-Driven Reduction of Aromatic Olefins in Aqueous Media Catalysed by Aminopyridine Cobalt Complexes.

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-3hs3t

Debanshu Banerjee, Taylor D. Sparks

Comparing Transfer Learning to Feature Optimization in Microstructure Classification

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-4t24p-v2

Spyridon Divanis, Adrian Frandsen, Tugce Kutlusoy, Jan Rossmeisl

Lifting the discrepancy between experimental results and the theoretical predictions for the catalytic activity of RuO2 (110) towards Oxygen Evolution Reaction

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-pfdcx-v2

Mikkel Juelsholt, Andy Sode Anker, Troels Lindahl Christiansen, Mads Ry Jørgensen, Innokenty Kantor, Daniel Risskov Sørensen, Kirsten Marie Ørnsbjerg Jensen

Size-induced amorphous structure in tungsten oxide nanoparticles

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-4xtg9

Lauren McRae, Rebecca Radomsky, Jacob Pawlik, Daniel Druffel, Jack Sundberg, Matthew Lanetti, Carrie Donley, Kelly White, Scott Warren

Design of semiconducting electrides via electron-metal hybridization: the case of Sc2C

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-t1b6t

Christian J. Imperiale, Philippe B. Green, Minhal Hasham, Mark W.B. Wilson

Ultra-small PbS nanocrystals as sensitizers for red-to-blue triplet-fusion upconversion

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-3qdkh

Tyler Doyon, Prasanth Kumar, Sierra Thien, Maeve Kim, Abigail Stitgen, Abbigail Greiger, Cormac Madigan, Patrick Willoughby, Andrew Buller

Scalable and selective β-hydroxy-α-amino acid synthesis catalyzed by promiscuous L-threonine transaldolase ObiH

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-j0ttp

Koen Vercruysse, Venise Govan

The yellow and the black of synthetic melanins

Posted

Aug 23, 2021

10.26434/chemrxiv-2021-h9dks