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Category: Energy
,
Working Paper
, Title:

Improving Cycle Life Through Fast Formation Using a Super-Concentrated Phosphonium Based Ionic Liquid Electrolyte for Anode-Free and Lithium Metal Batteries

, Authors: Thushan Pathirana, Dmitrii Rakov, Fangfang Chen, Maria Forsyth, Robert Kerr, Patrick C. Howlett, Dmitrii A. Rakov
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14702748.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Application Limits of the Ferrioxalate Actinometer

, Authors: Benjamin Wriedt, Dirk Ziegenbalg
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14702724.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Validating the CHARMM36m Protein Force Field with LJ-PME Reveals Altered Hydrogen Bonding Dynamics under Elevated Pressures

, Authors: You Xu, Jing Huang
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.13653203.v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mixed-Metal Cu-Zn Thiocyanate Coordination Polymers with Melting Behavior, Glass Transition, and Tunable Electronic Properties

, Authors: Chayanit Wechwithayakhlung, Suttipong Wannapaiboon, Sutassana Na-Phattalung, Phisut Narabadeesuphakorn, Similan Tanjindaprateep, Saran Waiprasoet, Satoshi Horike, Pichaya Pattanasattayavong
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14703450.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Density-Based Many-Body Expansion as an Efficient and Accurate Quantum-Chemical Fragmentation Method: Application to Water Clusters

, Authors: Daniel Schmitt-Monreal, Christoph R. Jacob
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14381696.v2
 
Category: Materials Science
,
Working Paper
, Title:

How Do Molecular Motions Affect Structures and Properties at Molecule and Aggregate Levels?

, Authors: Deshuang Tu, Jianyu Zhang, Yunxiao Zhang, Herman H.-Y. Sung, Lijie Liu, Ryan Tsz Kin Kwok, Jacky W. Y. Lam, Ian Duncan Williams, Hong Yan, Ben Zhong Tang, tu deshuang
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14703822.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Nanoscale Model System for the Human Myelin Sheath

, Authors: Matthias Hoffmann, David Haselberger, Tommy Hofmann, Lisa Müller, Kevin Janson, Annette Meister, manabendra das, Carolyn Vargas, Sandro Keller, Panagiotis L. Kastritis, Carla Schmidt, Dariush Hinderberger
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14687151.v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

The Control of pH and Ionic Strength Gradients on the Interaction of Low-Molecular-Weight Organic Acids and Siderophores

, Authors: George Northover, Yiru Mao, MD Hanif, Salvador Blasco, Ramon Vilar, Enrique Garcia-España, Dominik Weiss
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14706036.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Tuning Reactivity of Micellar Nanoreactors by Precise Adjustments of the Amphiphiles and Substrates Hydrophobicity

, Authors: Shahar Tevet, Shreyas Shankar Wagle, Gadi Slor, Roey Amir
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14706009.v1
 
Category: Catalysis
,
Working Paper
, Title:

Bridging Oxidase- and Oxygen Reduction Electro-Catalysis by Model Single-Atom Catalysts

, Authors: Xiangyu Lu, Shanshan Gao, Han Lin, Han Tian, Deliang Xu, Jianlin Shi, lu xiangyu
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14703861.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Bleaching the Record: After 200 Years, Single Crystal X-Ray Crystallography Reveals the Structure and Hydrogen-Bonding Properties of Hypochlorite and Hypobromite Ions in the Solid State

, Authors: Filip Topic, Joseph Marrett, Tristan Borchers, Hatem M. Titi, Christopher J. Barrett, Tomislav Friscic
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14706612.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Nature of Bonding in the Photochemical Addition of Two Ethylenes: C-C Bond Formation in the Excited State?

, Authors: Cristian Guerra, Leandro Ayarde-Henriquez, Mario Duque-Noreña, Carlos Cardenas, Patricia Pérez, Eduardo Chamorro
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14697462.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Photocyclization of Fluorinated Tetraphenylethylenes

, Authors: Zhenglin Zhang, Thien Lieu, Xiqu Wang, Olafs Daugulis, Ognjen Miljanic
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14697399.v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Simplifying and Expanding the Scope of Boron Imidazolate Framework (BIF) Synthesis Using Mechanochemistry

, Authors: Cameron Lennox, Jean-Louis Do, Joshua Crew, Mihails Arhangelskis, Hatem M. Titi, Ashlee J Howarth, Omar K. Farha, Tomislav Friscic
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14707233.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dissociative Electron Attachment in C2H via Electronic Resonances

, Authors: Sahil Gulania, Anna Krylov
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14707581.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Coarse-Grained Molecular Dynamics Simulations of Nanoplastics Interacting with a Hydrophobic Environment in Aqueous Solution

, Authors: Lorenz Dettmann, Oliver Kühn, Ashour A. Ahmed, Oliver Kuehn
Version undefined posted 01 June 2021
Posted
Jun 01, 2021
10.26434/chemrxiv.14709072.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

An Early Warning Monitoring System for Illicit Drug Use at Large Public Events: ‘Close to Real Time’ Trace Residue Analysis of Discarded Drug Packaging Samples

, Authors: Henry West, JOHN FITZGERALD, Katherine Hopkins, Eric Li, Nicolas Clark, Stephanie Tzanetis, Gavin Reid, SHAUN GREENE
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14693016.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural Language Modeling for Molecule Generation

, Authors: Sanjar Adilov
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14700831.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Interfacial Water Many-body Effects Drive Structural Dynamics and Allosteric interactions in SARS-CoV-2 Main Protease Dimerization Interface

, Authors: Dina El Ahdab, Louis Lagardère, Theo Jaffrelot Inizan, Frédéric Célerse, Chengwen Liu, Olivier Adjoua, Luc-Henri Jolly, Nohad Gresh, Zeina Hobaika, Pengyu Ren, Richard G. Maroun, Jean-Philip Piquemal
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14589882.v2
 
Category: Nanoscience
,
Working Paper
, Title:

Characterization of Molecular Belts’ Shape in the Context of Porous Molecular Materials

, Authors: Ismael Gomez, Maciej Haranczyk, Marta Chaves-Salado, Ismael Gómez García
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14706447.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Novel β-Cyclodextrin Functionalized Core-Shell Fe3O4 Magnetic Nanoparticles for the Removal of Toxic Metals from Water

, Authors: Babak Kaboudin, Torabi Momen, Foad Kazemi, Priyanka Ray
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14707251.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of Phase Transition on the Thermal Transport in Isoreticular DUT Materials

, Authors: Penghua Ying, Jin Zhang, Zheng Zhong
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14229134.v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

β-Zeolite Assisted Lignin-First Fractionation in a Flow-Through Reactor

, Authors: Alexei Kramarenko, Deniz Etit, G. Laudadio, Fernanda Neira Dangelo, Alexei Kramarenko Logvynenko
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14161355.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Applicability of Baird’s Rule for In-Plane Aromaticity

, Authors: Yui Masumoto, Naoyuki Toriumi, Taisei Osawa, Atsuya Muranaka, Eiichi Kayahara, Shigeru Yamago, Mamoru Fujitsuka, Tetsuro Majima, Masanobu Uchiyama
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14708859.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Microfluidic Droplet Detection via Region-Based and Single-Pass Convolutional Neural Networks with Comparison to Conventional Image Analysis Methodologies

, Authors: Gregory Rutkowski, Ilgar Azizov, Evan Unmann, Marcin Dudek, Brian Arthur Grimes
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14709477.v1
 
Category: Catalysis
,
Working Paper
, Title:

Photocatalytic Activity of Diverse Organic Radical Anions: Catalyst Discovery Enables Cleavage of Strong C(sp2)–N and C(sp2)–O Bonds

, Authors: Colleen Chernowsky, Alyah Chmiel, Zachary Wickens
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14710398.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study

, Authors: Eleftherios Lambros, Saswata Dasgupta, Etienne Palos, Steven Swee, Jie Hu, Francesco Paesani, Paesani Lab
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14710815.v1
 
Category: Polymer Science
,
Working Paper
, Title:

Sol Gel Technique to Prepare Composite Material of Glass-Dye-Polymers

, Authors: Jayanta Ray, Leena Bhowmik
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14711142.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Stabilization of a Triplet Diradical on a Binuclear palladium(II) Dipyrrindione

, Authors: Clayton J. Curtis, Andrei V. Astashkin, Jeanet Conradie, Abhik Ghosh, Elisa Tomat
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14713974.v1
 
Category: Materials Science
,
Working Paper
, Title:

Inducing Microscale Structural Order in Phage Nanofilament Hydrogels via Macromolecular Crowding with Globular Proteins

, Authors: Azadeh Peivandi, Kyle Jackson, Lei Tian, Leon He, Ahmad Mahmood, Cecile Fradin, Zeinab Hosseinidoust
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14714100.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Origins of Internal Regioselectivity in Copper-Catalyzed Borylation of Terminal Alkynes

, Authors: Takumi Tsushima, Hideya Tanaka, Kazuki Nakanishi, Masaaki Nakamoto, Hiroto Yoshida
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14714838.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

CoreView: Fresh Tissue Biopsy Assessment at the Bedside Using a Millifluidic Imaging Chip

, Authors: David Cooper, Chuqin Huang, Dylan Klavins, Mark Fauver, Matthew Carson, Farzad Fereidouni, Suzanne Dintzis, Csaba Galambos, Eric Seibel
Version undefined posted 02 June 2021
Posted
Jun 02, 2021
10.26434/chemrxiv.14702199.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Designing Asymmetrically Modified Nanochannel Sensors Using Virtual EIS

, Authors: Sivaranjani Devarakonda, Sungu Kim, Baskar Ganapathysubramanian, Pranav Shrotriya
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14714895.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Understanding the Role of R266K Mutation in Cystathionine β-Synthase (CBS) Enzyme: An in Silico Study

, Authors: Aashish Bhatt, Md. Ehesan Ali
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.13567349.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Optimized Halogen Atomic Radii for PBSA Calculations Using Off-Center Point-Charges

, Authors: Andreia Fortuna, Paulo J. Costa
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14018543.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Approximate Models for the Lattice Thermal Conductivity of Alloy Thermoelectrics

, Authors: Jonathan Skelton
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14540358.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Disorder Classification of the Vibrational Spectra of Modern Glasses

, Authors: Zhiwen Pan, Omar Benzine, Shigeki Sawamura, Rene Limbach, Akio Koike, Thomas Bennett, Gerhard Wilde, Walter Schirmacher, Lothar Wondraczek
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14717211.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Integrated Material and Process Evaluation of Metal-Organic Frameworks Database for Energy-efficient SF6/N2 Separation

, Authors: Jaehoon Cha, Seongbin Ga, Seung-Joon LEE, Soomyung Nam, Youn-Sang Bae, Yongchul Chung
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14214398.v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

CSI-LSTM: A Web Server to Predict Protein Secondary Structure Using Bidirectional Long Short Term Memory and NMR Chemical Shifts

, Authors: Zhiwei Miao, Qianqian Wang, Xiongjie Xiao, Linhong Song, Xu Zhang, Conggang Li, Xin Zhou, Bin Jiang, Maili Liu, 滨 蒋
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14717349.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Targetable Conformationally Restricted Cyanines Enable Photon-Count Limited Applications

, Authors: Patrick Eiring, Ryan McLaughlin, Siddharth Matikonda, HAN ZHONGYING, Lennart Grabenhorst, Dominic Helmerich, Mara Meub, Gerti Beliu, Michael Luciano, Venu Bandi, Niels Zijlstra, Zhen-Dan Shi, Rolf Swenson, Philip Tinnefeld, Viktorija Glembockyte, Thorben Cordes, Markus Sauer, Martin Schnermann
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14720883.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning to Predict Diels-Alder Reaction Barriers from the Reactant State Electron Density

, Authors: Santiago Vargas, Matthew Hennefarth, Zhihao Liu, Anastassia N. Alexandrova
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14720892.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Structural Evolution of Pt, Au, and Cu Anodes by Electrolysis up to Contact Glow Discharge Electrolysis in Alkaline Electrolytes

, Authors: Evelyn Artmann, Pramod V. Menezes, Lukas Forschner, Mohamed Elnagar, Ludwig A. Kibler, Timo Jacob, Albert Engstfeld
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14721111.v1
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Semicarbazide Functionalized Flax Fibers for Effective Adsorption of Cr(VI) from Wastewater Samples

, Authors: Magda A. Akl, Mohamed Hashem, Aya G. Mostafa, Mohamed Hashmed
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14721303.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thiazolidine Deprotection by 2-Aminobenzamide-Based Aldehyde Scavenger for One-Pot Multiple Peptide Ligation

, Authors: Koki Nakatsu, Hitoshi Murakami, Gosuke Hayashi, Akimitsu Okamoto
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14721477.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Beads on a Chain (BoC) Fluorescent Oligomeric Materials: Interactions of Conjugated Organic Cross-Linkers with Silsesquioxane Cages

, Authors: Shahrea Mahbub, Sukanya Saha, Ramakrishna Guda, Joseph Furgal
Version undefined posted 03 June 2021
Posted
Jun 03, 2021
10.26434/chemrxiv.14720916.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Data-Driven Prediction of Formation Mechanisms of Lithium Ethylene Monocarbonate with an Automated Reaction Network

, Authors: Xiaowei Xie, Evan Spotte-Smith, Hetal Patel, Samuel Blau, Kristin Persson
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14720844.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural variation of protein-ligand complexes of the first bromodomain of BRD4

, Authors: Ellen Guest, Stephen Pickett, Jonathan Hirst
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14363720.v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Synthesis and Use of Janus SiO2 Nanoparticles for Formulating Model Heavy Oil Macroemulsions

, Authors: D. Fabio Mercado, Luz Marina Ballesteros-Rueda, Cindy C. Lizarazo-Gómez, Brucxen E. Núñez-Rodríguez, Edward Arenas-Calderón, Víctor Gabriel Baldovino Medrano
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14723871.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Practical and Scalable Installation of Neglected S(VI) Functionality with Applications to the Enantiospecific Synthesis of Pharmaceuticals

, Authors: Zachary Shultz, Thomas Scattolin, Lukasz Wojtas, Justin Lopchuk
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14718603.v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Structure Determination, Thermal Stability and Dissolution Rate of δ Indomethacin

, Authors: Iryna Andrusenko, Victoria Hamilton, Arianna E. Lanza, Charlie L. Hall, Enrico Mugnaioli, Jason Potticary, Asma Buanz, Simon Gaisford, Anna Piras, Ylenia Zambito, Simon R. Hall, Mauro Gemmi
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14723658.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

[(VIVO)2MII5] (M = Ni, Co) Anderson Wheels

, Authors: Hector Fraser, Emily Payne, Arup Sarkar, Lucinda Wilson, Dmitri Mitcov, Gary Nichol, Rajaraman Gopalan, Stergios Piligkos, Euan Brechin
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14723907.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Morita-Baylis-Hillman Reaction. A Caveat

, Authors: Veejendra Yadav
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14724228.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Label-Free Plasmonic Biosensor for Rapid, Quantitative, and Highly Sensitive COVID-19 Serology: Implementation and Clinical Validation

, Authors: Olalla Calvo-Lozano, MIquel Sierra, Maria Soler, M.-Carmen Estevez, luis Chiscano-camon, Adolfo Ruiz-Sanmartín, Juan Carlos Ruiz-Rodriguez, Ricard Ferrer, Juan José González-López, Juliana Esperalba, Candela fernandez-naval, leticia Bueno, Rubén López-Aladid, Antoni Torres, Laia Fernández-Barat, Sarah Attoumani, Remi Charrel, Bruno Coutard, Laura M. Lechuga
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14595654.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Potential Dependence of the Ionic Structure at the Ionic Liquid/water Interface Studied Using MD Simulation

, Authors: Kosuke Ishii, Tetsuo Sakka, Naoya Nishi
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14724147.v1
 
Category: Catalysis
,
Working Paper
, Title:

Spectroscopic Investigation of Polyaniline Co Poly Meta Amino Benzene Sulfonic Acid

, Authors: Jayanta Ray, Leena Bhowmik
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14727327.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Singlet Fission in Concentrated TIPS-Pentacene Solutions: The Role of Excimers and Aggregates

, Authors: Miroslav Dvořák, Shyamal Prasad, Cameron Dover, Chelsea Forest, Akasha Kaleem, Rowan W. MacQueen, Anthony J Petty, Roslyn Forecast, John E. Anthony, Murad J. Y. Tayebjee, Asaph N. Widmer-Cooper, Pall Thordarson, Timothy Schmidt
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14727708.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

, Authors: Yifan Wang, Tai-Ying Chen, Dionisios Vlachos
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14727861.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Estimation of Binding Rates and Affinities from Multiensemble Markov Models and Ligand Decoupling

, Authors: Yunhui Ge, Vincent Voelz
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14728206.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Controlling One-Electron vs Two-Electron Pathways in the Multi-Electron Redox Cycle of Nickel Diethyldithiocarbamate

, Authors: Md. Motiur Mazumder, Andricus Burton, Chase Richburg, Soumen Saha, Bryan Cronin, Evert Duin, Byron Farnum
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14725272.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Looking Beyond Adsorption Energies to Understand Interactions at Surface Using Machine Learning

, Authors: Sheena Agarwal, Kavita Joshi, Sheena Agrawal
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14726184.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Close-Stacking of Iron-Oxo-Based Double-Decker Complex on Graphite Surface Achieved High Catalytic CH4 Oxidation Activity Comparable to that of Methane Monooxygenases

, Authors: Yasuyuki Yamada, Kentaro Morita, Takuya Sugiura, Yuka Toyoda, Nozomi Mihara, Masanari Nagasaka, Hikaru Takaya, Kiyohisa Tanaka, Takanori Koitaya, Naoki Nakatani, Hiroko Ariga-Miwa, Satoru Takakusagi, Yutaka Hitomi, Toshiji Kudo, Yuta Tsuji, Kazunari Yoshizawa, Kentaro Tanaka
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14728860.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

SCONES: Self-Consistent Neural Network for Protein Stability Prediction Upon Mutation

, Authors: Yashas Samaga B L, Shampa Raghunathan, U. Deva Priyakumar
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14729445.v1
 
Category: Energy
,
Working Paper
, Title:

Bonding Heterogeneity in Mixed-Anion Compounds Realizes Ultralow Lattice Thermal Conductivity

, Authors: Naoki Sato, Norihide Kuroda, Shun Nakamura, Yukari Katsura, Ikuzo Kanazawa, Kaoru Kimura, Takao Mori
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14730126.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium-Catalyzed Decarbonylative Catellani Reaction

, Authors: Huixiong Dai, Ming-Liang Han, Jun-Jie Chen, Hui Xu, Wei Huang, Yue-Wen Liu, Xing Wang, Min Liu, Zi-Qiong Guo, Zhi-Cong Huang
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14724357.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simultaneous Chiral Resolution of Two Racemic Compounds by Preferential Cocrystallization

, Authors: fuli zhou, Oleksii Shemchuk, Maxime D. Charpentier, Chloé Matheys, laurent collard, Joop H. ter Horst, Tom Leyssens
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14730537.v1
 
Category: Materials Science
,
Working Paper
, Title:

Photodoping and Fast Charge Extraction in Ionic Carbon Nitride Photoanodes

, Authors: Christiane Adler, Shababa Selim, Igor Krivtsov, Chunyu Li, Dariusz Mitoraj, Benjamin Dietzek, James R Durrant, Radim Beranek
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14629437.v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of Drug-Target Binding Kinetics for Flexible Proteins by Comparative Binding Energy Analysis

, Authors: Ariane Nunes Alves, Fabian Ormersbach, Rebecca Wade, Ariane Nunes-Alves
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14208446.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Requirements for Beneficial Electrochemical Restructuring: A Model Study on a Cobalt Oxide in Selected Electrolytes

, Authors: Javier Villalobos, Diego Gonzales-Flores, Roberto Urcuyo, Mavis L. Montero, Götz Schuck, Paul Beyer, Marcel Risch
Version undefined posted 04 June 2021
Posted
Jun 04, 2021
10.26434/chemrxiv.14710419.v2
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Ab-Initio Computational Study on Fe2NiP schreibersite: Bulk and Surface Characterization

, Authors: Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14369618.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Reaction Mechanism of 2-Amido-2-Aminoacetic Acid-Formation from Amides and 2-Iminoacetic Acid: A DFT-study and Wavefunction Analysis

, Authors: Georg Dazinger
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.13347545.v2
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely

, Authors: Mohd. Suhail
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.12550523.v4
 
Category: Organic Chemistry
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Working Paper
, Title:

Impact of Van der Waals interactions on structural and nonlinear optical properties of azobenzene switches

, Authors: carmelo Naim, Frédéric Castet, Eduard Matito
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14731428.v1
 
Category: Catalysis
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Working Paper
, Title:

Heck-Type Coupling of Fused Bicyclic Vinylcyclopropanes: Synthesis of 1,2-Dihydropyridines, 2,3-Dihydro-1H-Azepines, 1,4-Cyclohexadienes, 2H-Pyrans, and 1,3-Butadienes

, Authors: Nikolai Wurzer, Urszula Klimczak, Tobias Babl, Sebastian Fischer, Ricardo A. Angnes, Julia Rehbein, Oliver Reiser
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14731455.v1
 
Category: Materials Science
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Working Paper
, Title:

Improved pH-Controlled Release of Phenformin from Low-Defect Graphene Compared to Graphene Oxide

, Authors: Abdelnour Alhourani, Jan-Lukas Førde, Lutz Eichacker, Lars Herfindal, Hanne Hagland
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14731695.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A Tale of Two Bioconjugations: pH Controlled Divergent Reactivity of Protein A-Oxo Aldehydes in Competing A-Oxo-Mannich and Catalyst-Free Aldol Ligations

, Authors: Tessa Keenan, Richard Spears, Saeed Akkad, Clare Mahon, Natasha E. Hatton, Julia Walton, Amanda Noble, Nick Yates, Christoph G. Baumann, Alison Parkin, Nathalie Signoret, Martin Fascione
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14731779.v1
 
Category: Materials Science
,
Working Paper
, Title:

Ubiquitous Presence of Intermolecular CH…O Hydrogen Bonds in As-Synthesized Zeolite Materials

, Authors: Shadi Al Nahari, Karima Ata, Tzonka Mineva, Bruno Alonso
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14731935.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

From Crystallographic Data to Solution Structure of Photoreceptors: The Case of AppA BLUF Domain

, Authors: Shaima Hashem, Veronica Macaluso, Michele Nottoli, Filippo Lipparini, Lorenzo Cupellini, Benedetta Mennucci
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14731980.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantum Defects in Fluorescent Carbon Nanotubes for Sensing and Mechanistic Studies

, Authors: Alexander Spreinat, Maria Magdalena Dohmen, Jan Lüttgens, Niklas Herrmann, Lars F. Klepzig, Robert Nißler, Sabrina Weber, Florian A. Mann, Jannika Lauth, Sebastian Kruss
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14647527.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Functional Switching of a Native Neuropeptide Through Interactions with Pathogenic Factors in Dementia

, Authors: Jiyeon Han, Eunju Nam, Jiwon Yoon, Tongrui Qian, Yulong Li, Seung-Hee Lee, Mi Hee Lim
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14736882.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

HMPA-Free Generation of Trialkylsilyl Lithium Reagents and Its Application to Synthesis of Silylboronic Esters

, Authors: Shintaro Kamio, Taiki Imagawa, Masaaki Nakamoto, Martin Oestreich, Hiroto Yoshida
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14737362.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Concise and Stereoselective Total Syntheses of Annotinolides C, D, and E

, Authors: Pei Qu, Scott Snyder
Version undefined posted 07 June 2021
Posted
Jun 07, 2021
10.26434/chemrxiv.14738259.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Regioselective Asymmetric Alkynylation of N–Alkyl Pyridiniums

, Authors: Thiago A. Grigolo, Ariana R. Subhit, Joel Smith
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14732130.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Towards a Practical, Non-enzymatic Process for Molnupiravir from Cytidine

, Authors: Vijayagopal Gopalsamuthiram, Appasaheb L. Kadam, Jeffrey Noble, David Snead, Corshai Williams, Timothy F. Jamison, Chris Senanayake, Ajay Yadaw, Sarabindu Roy, Gopal Sirasani, B. Frank Gupton, Justina Burns, Daniel W. Cook, Rodger W. Stringham, Saeed Ahmad, Rudy Krack
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14738109.v1
 
Category: Nanoscience
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Working Paper
, Title:

Simplified Colloidal Method to Produce Nanostructured Au-Ag Films with Superconductivity in the Ambient

, Authors: Subham Kumar Saha, Rekha Mahadevu, Pritha Mondal, Anand Sharma, Navyashree Vasudeva, Anshu Pandey
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14739348.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Combined Ligand and Structure Based Approaches Towards Developing Novel Renin Inhibitors for the Treatment of Hypertension

, Authors: P Ambili Unni, S Sajitha Lulu, Girinath G Pillai
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14739423.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Two Simple and Reliable Metrics of Molecular Planarity: Molecular Planarity Parameter (MPP) and Span of Deviation from Plane (SDP)

, Authors: Tian Lu
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14740344.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Complexions at the Electrolyte/Electrode Interface in Solid Oxide Cells

, Authors: Hanna Türk, Franz-Philipp Schmidt, Thomas Götsch, Frank Girgsdies, Adnan Hammud, Danail Ivanov, Izaak C. Vinke, L.G.J. (Bert) de Haart, Rüdiger-A. Eichel, Karsten Reuter, Robert Schlögl, Axel Knop-Gericke, Christoph Scheurer, Thomas Lunkenbein
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14740425.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Linking Chemical Reaction Intermediates of the Click Reaction to Their Molecular Diffusivity

, Authors: Tian Huang, Bo Li, Huan Wang, Steve Granick
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14740563.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

A Bifunctional Copper Catalyst Enables Ester Reduction with H2: Expanding the Reactivity Space of Nucleophilic Copper Hydrides

, Authors: Birte Zimmermann, Trung Tran Ngoc, Dimitrios-Ioannis Tzaras, Trinadh Kaicharla, Johannes F. Teichert
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14730987.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Ender3 3D Printer Kit Transformed into Open, Programmable Syringe Pump Set

, Authors: Sander Baas, Vittorio Saggiomo
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14718183.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation

, Authors: Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard van Westen
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14685891.v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Quantum Tunneling Mechanisms in Monolayer Graphene Modulated by Multiple Electrostatic Barriers

, Authors: Hassen Dakhlaoui, Walid Belhadj, Bryan Wong
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14703531.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

A Potential Practical Process for Remdesivir

, Authors: Chen Liujuan, Guowei Zhang, Jinguang Liu, Jianye Jiao, Han Lin, Miao Wu, Xin Zhang, Liujuan Chen
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14709351.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Robust, Efficient and Automated Methods for Accurate Prediction of Protein-Ligand Binding Affinities in AMBER Drug Discovery Boost

, Authors: Tai-Sung Lee, Hsu-Chun Tsai, Abir Ganguly, Timothy J Giese, Darrin M. York
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14727573.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Inverse Material Search and Synthesis Verification by Hand Drawings via Transfer Learning and Contour Detection

, Authors: Nikita Serov, Vladimir Vinogradov
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14742840.v1
 
Category: Nanoscience
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Working Paper
, Title:

On-Surface Synthesis of Variable Bandgap Nanoporous Graphene

, Authors: Dingguan Wang, Arramel Arramel, Xuefeng Lu, Yang Ming, Jishan Wu, Andrew Wee
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14742879.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Azoacetylenes for the Synthesis of Arylazotriazole Photoswitches

, Authors: Patrick Pfaff, Felix Anderl, Moritz Fink, Moritz Balkenhohl, Erick Carreira
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14742945.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Tailoring Long-Range Superlattice Chirality in the Molecular Selfassemblies via Weak Fluorine-Mediated Interactions

, Authors: Mykola Telychko, Lulu Wang, Chia-Hsiu Hsu, Guangwu Li, Xinnan Peng, Shaotang Song, Jie Su, Feng-Chuan Chuang, Jishan Wu, Richard Ming Wah Wong, Jiong Lu
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14743116.v1
 
Category: Nanoscience
,
Working Paper
, Title:

Advances of Non-Classical Crystallization Towards Self-Purification of Precious Metal Nanoparticles Mixtures

, Authors: Felizitas Kirner, Elena Sturm, Elena Sturm (née Rosseeva)
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14686260.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Use of Crystallography and Molecular Modeling for the Inhibition of the Botulinum Neurotoxin A Protease

, Authors: Lewis Turner, Alexander Lund Nielsen, Lucy Lin, Antonio J. Campedelli, Nicholas Silvaggi, Jason Chen, Amanda E. Wakefield, Karen N. Allen, Kim janda
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14743893.v1
 
Category: Nanoscience
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Working Paper
, Title:

Morphogenesis of Magnetite Mesocrystals: Interplay Between Nanoparticle Morphology and Solvation Shell

, Authors: Julian Brunner, Britta Maier, Sabrina L. J. Thomä, Felizitas Kirner, Igor Baburin, Dmitry Lapkin, Rose Rosenberg, Sebastian Sturm, Dameli Assalauova, Jerome Carnis, Young Yong Kim, Zhe Ren, Fabian Westermeier, Sebastian Theiss, Horst Borrmann, Sebastian Polarz, Alexander Eychmüller, Axel Lubk, Ivan Vartanyants, Helmut Cölfen, Mirijam Zobel, Elena Sturm, Elena Sturm (née Rosseeva)
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14743914.v1
 
Category: Energy
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Working Paper
, Title:

“Refereeing Template”: A Guide to Writing an Effective Peer Review

, Authors: Curtis Berlinguette, Nathaniel Gabor, Yogesh Surendranath
Version undefined posted 08 June 2021
Posted
Jun 08, 2021
10.26434/chemrxiv.14723481.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Discovery of a Highly Potent and Selective Degrader Targeting Hematopoietic Prostaglandin D Synthase via in Silico Design

, Authors: Hidetomo Yokoo, Norihito Shibata, Akinori Endo, Takahito Ito, Yuta Yanase, Yuki Murakami, Kiyonaga Fujii, Yasushi Saeki, Mikihiko Naito, Kosuke Aritake, Yosuke Demizu
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14739486.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Computational Protocol Combining DFT and Cheminformatics for Prediction of pH-Dependent Redox Potentials

, Authors: Rocco Peter Fornari, Piotr de Silva
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14745282.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Would It Be Possible to Stabilize Prefusion SARS-COV-2 Spikes with Ligands?

, Authors: Lorenzo, M.M., Rafael Blasco, Julio Coll
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.13453919.v2
 
Category: Catalysis
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Working Paper
, Title:

Accessing HIV-1 Protease Inhibitors through Visible-Light-Mediated Sequential Photocatalytic Decarboxylative Radical Conjugate Addition-Elimination–Oxa-Michael Reactions

, Authors: Tomislav Krolo, Aditya Bhattacharyya, Oliver Reiser
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14679702.v2
 
Category: Materials Science
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Working Paper
, Title:

3D Printed Multi Functional Ti6Al4V Based Hybrid Scaffold for the Management of Osteosarcoma

, Authors: Bianyun Cai, Leizhen Huang, Jingcheng Wang, dan Sun, Ce zhu, Yong Huang, Shujun Li, Zhijun Guo, Limin Liu, Ganjun Feng, Yubao Li, Li Zhang
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14679624.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Pyrrolinium-substituted Persistent Zwitterionic Ferrocenate Derivative Enabling the Application of Ferrocene Anolyte

, Authors: Hayoung Song, Giyun Kwon, Cooper Citek, Seungwon Jeon, Kisuk Kang, Eunsung Lee
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.12687416.v3
 
Category: Materials Science
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Working Paper
, Title:

Towards a Framework for Evaluating and Reporting Hansen Solubility Parameters: Applications to Nano and Micron Scale Particle Dispersions

, Authors: Shalmali Bapat, Stefan O. Kilian, Hartmut Wiggers, Doris Segets
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14258165.v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions

, Authors: Xiaoliang Pan, junjie yang, Richard Van, Evgeny Epifanovsky, Junming Ho, Jing Huang, Jingzhi Pu, Ye Mei, Kwangho Nam, Yihan Shao
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14745510.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

3D Printed Multifunctional PEEK Bone Scaffold for Multimodal Treatment of Osteosarcoma and Osteomyelitis

, Authors: Ce zhu, Miaomiao He, dan Sun, Yong Huang, Leizhen Huang, Meixuan Du, Jingcheng Wang, Juehan Wang, Zhongyang Lin, Limin Liu, Yueming Song, Yubao Li, Ganjun Feng, Li Zhang
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14679750.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

On the State and Stability of Fuel Cell Catalyst Inks

, Authors: Shalmali Bapat, Christopher Giehl, Sebastian Kohsakowski, Volker Peinecke, Michael Schäffler, Doris Segets
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.13125401.v4
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

DockOnSurf: A Python code for the High-Throughput Screening of Flexible Molecules Adsorbed on Surfaces

, Authors: Carles Marti, Sarah Blanck, Ruben Staub, Sophie Loehlé, Carine Michel, Stephan Steinmann
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14095699.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Unveiling Extreme Photoreduction Potentials of Donor-Acceptor Cyanoarenes to Access Aryl Radicals from Aryl Chlorides

, Authors: Jinhui Xu, Jilei Cao, Xiangyang Wu, Han Wang, Xiaona Yang, Xinxin Tang, Ren Wei Toh, Rong Zhou, Edwin K. L. Yeow, Jie Wu
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14747850.v1
 
Category: Catalysis
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Working Paper
, Title:

A Photolabile Fe Catalyst for Light-Triggered Alkyd Paint Curing

, Authors: Johan Bootsma, Wesley R Browne, Jitte Flapper, Bas de Bruin
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14748030.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Synthesis of a Biomimetic Tetracyclic Precursor of Aspochalasins Allowing a Formal Synthesis of Trichoderone A

, Authors: Oscar Gayraud, Benjamin Laroche, Nicolas Casaretto, Bastien Nay
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14748840.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Substituent Effects on Transient, Carbodiimide-Fueled Geometry Changes in Diphenic Acids

, Authors: Isuru Jayalath, Madelyn Gerken, Georgia Mantel, Scott Hartley
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14749170.v1
 
Category: Catalysis
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Working Paper
, Title:

Breaking Scaling Relationships in CO2 Reduction on Copper Alloys with Organic Additives

, Authors: Yunchieh Lai, Nicholas Watkins, Alonso Rosas-Hernández, Arnaud Thevenon, Gavin P. Heim, Lan Zhou, Jonas Peters, John Gregoire, Theodor Agapie
Version undefined posted 09 June 2021
Posted
Jun 09, 2021
10.26434/chemrxiv.14751534.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Simplified Tuning of Long-Range Corrected Density Functionals for Use in Symmetry-Adapted Perturbation Theory

, Authors: Montgomery Gray, John Herbert
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.14751660.v1
 
Category: Nanoscience
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Working Paper
, Title:

Realizing Two-Dimensional Spin Arrays on Surfaces via Halogen-Bonding Molecular Self-Assembly

, Authors: Dingguan Wang, Zishen Wang, Shaofei Wu, Arramel Arramel, Xinmao Yin, Chi Sin Tang, YUANPING FENG, Jishan Wu, Andrew Wee
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.14738892.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

Self-Colorimetric Determination of Bio-Ethanol Using Permanganate in Fermentation Samples

, Authors: Mohamed Abdelazim Abulela
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.14743167.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

The Effect of the Mixture Composition of BmimBF4-Acetonitrile on the Excited State Relaxation Dynamics of a Solar Cell Dye D149: An Ultrafast Transient Absorption Study

, Authors: Nishith Maity, Piotr Piatkowski, Kamil Polok, Francois-Alexandre Miannay, Abdenacer Idrissi
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.14744202.v1
 
Category: Catalysis
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Working Paper
, Title:

Pseudocyclic Bis-N-Heterocycle-Stabilized Iodanes – Synthesis, Characterization and Applications

, Authors: Andreas Boelke, Soleicha Sadat, Enno Lork, Boris Nachtsheim
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.14754525.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Prediction of Chameleonic Efficiency

, Authors: Laurent David, Mark Wenlock, Patrick Barton, Andreas Ritzén
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.14748879.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Domino Suzuki-Miyaura Cross-Coupling and Oxidative Condensation Reaction: An Approach Towards Synthesis of Phenanthridine and Its Analogues

, Authors: Yasin Nuree, Jayanta Ray
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.14754996.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Unimolecular, bimolecular and intramolecular hydrolysis mechanisms of 4-nitrophenyl β-D-glucopyranoside

, Authors: Amani Alhifthi, Spencer Williams
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.13735084.v8
 
Category: Organic Chemistry
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Working Paper
, Title:

A General Approach to 2,2-Disubstituted Indoxyls: Total Synthesis of Brevianamide A and Trigonoliimine C

, Authors: Fan Xu, Myles Smith
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.14750823.v1
 
Category: Catalysis
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Working Paper
, Title:

Non-Innocent Radical Ion Intermediates in Photoredox Catalysis: Parallel Reduction Modes Enable Coupling of Diverse Aryl Chlorides

, Authors: Alyah Chmiel, Oliver P. Williams, Colleen Chernowsky, Charles Yeung, Zachary Wickens
Version undefined posted 10 June 2021
Posted
Jun 10, 2021
10.26434/chemrxiv.14755134.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Biofunctionalisation of Gallium Arsenide with Neutravidin

, Authors: Barbara Santos Gomes, David Morgan, Wolfgang Langbein, Paola Borri, Francesco Masia
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14756190.v1
 
Category: Materials Chemistry
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Working Paper
, Title:

A Self-Improving Photosensitizer Discovery System via Bayesian Optimization and Quantum Chemical Calculation

, Authors: Shidang Xu, Jiali Li, Pengfei Cai, Xiaoli Liu, Bin Liu, Xiaonan Wang
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14757975.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Production Cost and Carbon Footprint of Biomass-Derived Dimethylcyclooctane as a High Performance Jet Fuel Blendstock

, Authors: Nawa Raj Baral, Minliang Yang, Benjamin G. Harvey, Blake A Simmons, Aindrila Mukhopadhyay, Taek Soon Lee, Corinne Scown
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14761002.v1
 
Category: Catalysis
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Working Paper
, Title:

PhICl2 Is Activated by Chloride Ions

, Authors: Tania _, Tiffany Poynder, Aishvaryadeep Kaur, David Wilson, Jason Dutton
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14761431.v1
 
Category: Analytical Chemistry
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Working Paper
, Title:

A Simplified Procedures for Cellulase Filter Paper Assay

, Authors: Mohamed Abdelazim Abulela
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14761839.v1
 
Category: Catalysis
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Working Paper
, Title:

Electro-mediated PhotoRedox Catalysis for Selective C(sp3)-O Cleavages of Phosphinates to Carbanions

, Authors: Xianhai Tian, Tobias Karl, Sebastian Reiter, Shahboz Yakubov, Regina de Vivie-Riedle, Burkhard Koenig, Joshua Barham
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14753523.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

Convergent Azaspirocyclization of Bromoarenes with N-Tosylhydrazones by a Palladium Catalyst

, Authors: Aika Yanagimoto, Yota Uwabe, Qikun Wu, Kei Muto, Junichiro Yamaguchi
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14762478.v1
 
Category: Materials Science
,
Working Paper
, Title:

First, Do Not Degrade - an Alternative View on Polymer Laser Sintering

, Authors: Arkadiusz Antończak, Mateusz Wieczorek, Paulina Dzienny, Bartłomiej Kryszak, Anna Krokos, Piotr Gruber, Michał Olejarczyk, Małgorzata Gazińska
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14754216.v1
 
Category: Energy
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Working Paper
, Title:

Metal-Organic Framework Glass Anode with an Exceptional Cycling-Induced Capacity Enhancement for Lithium Ion Batteries

, Authors: Chengwei Gao, Zhenjing Jiang, Peixing Wang, Lars Rosgaard Jensen, Yanfei Zhang, Yuanzheng Yue
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14745477.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Effective Removal of Water-Soluble Methylated Arsenic Contaminants with Phosphorene Oxide Nanoflakes: A DFT Study

, Authors: Kerry Wrighton-Araneda, Daniela E. Ortega, Diego Cortes-Arriagada
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14763075.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Protein-Based Platform for Purification, Chelation, and Study of Medical Radiometals: Yttrium and Actinium

, Authors: Gauthier Deblonde, Joseph A. Mattocks, Ziye Dong, Paul T. Wooddy, Joseph A. Jr. Cotruvo,, Mavrik Zavarin
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14763426.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Strongly Anisotropic Thermomechanical Response to Shock Wave Loading in Oriented Samples of the Triclinic Molecular Crystal 1,3,5-Triamino-2,4,6-Trinitrobenzene (TATB)

, Authors: Puhan Zhao, Matthew Kroonblawd, Nithin Mathew, Tommy Sewell
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14766414.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts

, Authors: Vyshnavi Vennelakanti, Aditya Nandy, Heather Kulik
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14766531.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

General, Straightforward, and Atom-Economical Synthesis of Vinyl Triflimides

, Authors: Lei Hao, Qianwen Pan, Congdi Zhang, Sen Wang, Weilin Wang, Junjie Zhang, Lu Bai, Youliang Wang
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14769195.v1
 
Category: Organometallic Chemistry
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Working Paper
, Title:

Synthesis, Photophysical Properties and Catalytic Activity of Ƙ3-SCS Pincer Palladium (II) Complex of N,N'-Di-Tert-Butylbenzene-1,3-Dicarbothioamide Supported by DFT Analysis

, Authors: Debasish Das, S. Kannan, Mukesh Kumar, Biswajit Sadhu, Liladhar B. Kumbhare
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14769693.v1
 
Category: Catalysis
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Working Paper
, Title:

New Materials Design Using Excitonic Quantum Effects: Applications for Fuel Cells, Catalysts, Superconductive and Bioactive Materials

, Authors: Vladimir B. Kopylov, Paul Leonard
Version undefined posted 11 June 2021
Posted
Jun 11, 2021
10.26434/chemrxiv.14755380.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Data-Driven Many-Body Models Enable a Quantitative Description of Chloride Hydration from Clusters to Bulk

, Authors: Alessandro Caruso, Francesco Paesani
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14755449.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Improved Parameterization of Phosphatidylinositide Lipid Headgroups for the Martini 3 Coarse Grain Force Field

, Authors: Luis Borges-Araújo, Paulo Souza, Fábio Fernandes, Manuel N. Melo
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14759991.v2
 
Category: Organic Chemistry
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Working Paper
, Title:

Chloromethyl Acryl Reagents for Simple and Site-Selective Cysteine and Disulfide Modification

, Authors: Lujuan Xu, Seah Ling Kuan, Tanja Weil
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14769873.v1
 
Category: Organic Chemistry
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Working Paper
, Title:

A Ball Milling Enabled Cross-Electrophile Coupling

, Authors: Andrew Jones, William I. Nicholson, Jamie Leitch, Duncan Browne
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14770740.v1
 
Category: Materials Science
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Working Paper
, Title:

Visualizing Electron Beam-Capping Ligand Reactions for Controlled Nanoparticle Imaging with Liquid Phase Transmission Electron Microscopy

, Authors: Thilini Umesha Dissanayake, Mei Wang, Taylor Woehl
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14770797.v1
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

An Ideal yet Highly Accurate Model Correlating Global Average Temperature to Excess CO2-Emissions

, Authors: Roland Hermann Pawelke
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14754291.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Towards Chemotactic Supramolecular Nanoparticles: From Autonomous Surface Motion Following Specific Chemical Gradients to Multivalency-Controlled Disassembly

, Authors: Chiara Lionello, Andrea Gardin, Annalisa Cardellini, Davide Bochicchio, Manisha Shivrayan, Ann Fernandez, S Thayumanavan, Giovanni M. Pavan
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14770971.v1
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

, Authors: Jerome Eberhardt, Diogo Santos-Martins, Andreas Tillack, Stefano Forli
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14774223.v1
 
Category: Catalysis
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Working Paper
, Title:

Fully Lignocellulose-Based PET Analogues for the Circular Economy

, Authors: Xianyuan Wu, Maxim Galkin, Zhuohua Sun, Katalin Barta
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14627745.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Synthesis of a Novel Pyrano[2,3-C]pyrazole Enabling PKBβ/AKT2 Inhibitory and in Vitro Anti-Glioma Activity

, Authors: Ruturajsinh M. Vala, Vasudha Tandon, Lynden G Nicely, Luxia Guo, Yanlong Gu, Sourav Banerjee, Hitendra M Patel
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14774835.v1
 
Category: Catalysis
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Working Paper
, Title:

Engineering Dirhodium Artificial Metalloenzymes for Diazo Coupling Cascade Reactions

, Authors: David M. Upp, Rui Huang, Ying Li, Maxwell J. Bultman, Benoît Roux, Jared C. Lewis
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14774898.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Nine Longiborneol Sesquiterpenoids Using a Functionalized Camphor Strategy

, Authors: Robert F. Lusi, Goh Sennari, Richmond Sarpong
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14774919.v1
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thionation of a Fluorescent Thieno[3,4-d]pyrimidine Derivative for the Development of a Heavy-Atom-Free Photosensitizer

, Authors: Luis A. Ortiz-Rodríguez, Ye-Guang Fang, Germain Niogret, Kaivin Hadidi, Yitzhak Tor, Ganglong Cui, Carlos Crespo-Hernández
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14775096.v1
 
Category: Catalysis
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Working Paper
, Title:

A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

, Authors: Hassan Harb, Hrant Hratchian
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.13041710.v3
 
Category: Analytical Chemistry
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Working Paper
, Title:

Artifact Peaks Due to Minor Decomposition of Sample Diluent DMSO in Head Space-GC Analysis: Mass Spectrometric Investigation Using Deuterated DMSO and Quadrupole Time-of-Flight Mass Detection

, Authors: Jinsheng Lin, Qiang Zhou, Jun Wang, Dandan Tang, Wenquan Zhu, Wenbin Chen, Qiangming Li, Yan Zhu, Min Li
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14776473.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

In Situ-Formed Cobalt Nanoparticles Embedded Within Carbonaceous Matrix as Highly Efficient and Selective Catalysts for the Hydrogenation of Nitroarenes

, Authors: Xiuzheng Zhuang, Jianguo Liu, Shurong Zhong, Longlong Ma, 修政 庄
Version undefined posted 14 June 2021
Posted
Jun 14, 2021
10.26434/chemrxiv.14776449.v1
 
Category: Physical Chemistry
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Working Paper
, Title:

Viewpoint: Reply to Comment on 'Using NMR to Test Molecular Mobility During a Chemical Reaction'

, Authors: Tian Huang, Huan Wang, Steve Granick
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14766849.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Blood, Sweat and Tears: Extraterrestrial Regolith Biocomposites with in Vivo Binders

, Authors: Aled Roberts, Dominic Whittall, Rainer Breitling, Eriko Takano, Jonny J. Blaker, Sam Hay, Nigel S. Scrutton
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14769369.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Selective Catalysis for the Reductive Amination of Furfural Towards Furfurylamine by the Graphene-Co-Shelled Cobalt Nanoparticles

, Authors: Xiuzheng Zhuang, Jianguo Liu, Shurong Zhong, Longlong Ma, 修政 庄
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14776458.v1
 
Category: Materials Science
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Working Paper
, Title:

AIE-Active Poly(phenyleneethynylene)s for Fluorescence and Raman Dual-Modal Imaging and Drug-Resistant Bacteria Killing

, Authors: xiang su, ruihua liu, Ying Li, Ting Han, Zhijun Zhang, Niu Niu, Miaomiao Kang, shuang fu, Dong Wang, Ben Zhong Tang
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14776893.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Momentum Removal to Obtain the Position-Dependent Diffusion Constant in Constrained Molecular Dynamics Simulation

, Authors: Kazushi Fujimoto, Tetsuro Nagai, Tsuyoshi Yamaguchi
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14776965.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Shortcut Method for Initialization of Dividing Wall Columns and Estimating Pareto-Optimal NQ-curves

, Authors: Lena-Marie Ränger, Thomas Grützner
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14778153.v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Density of Phonon States in Cubic Ice Ic

, Authors: Leonardo del Rosso, Milva Celli, Daniele Colognesi, Svemir Rudic, Niall J. English, Lorenzo Ulivi
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14769987.v1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Uptake, Trapping, and Release of Organometallic Cations in Redox-Active Cationic Hosts

, Authors: Iram F. Mansoor, Kaitlyn Dutton, Daniel A. Rothschild, Richard C. Remsing, Mark C. Lipke
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14778147.v1
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Fast Prediction of Distances Between Synthetic Routes with Deep Learning

, Authors: Samuel Genheden, Ola Engkvist, Esben Jannik Bjerrum
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14778150.v1
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

A New Perspective for Nonphotochemical Quenching in Plant Antenna Complexes

, Authors: Edoardo Cignoni, Margherita Lapillo, Lorenzo Cupellini, Silvia Acosta Gutierrez, Francesco Luigi Gervasio, Benedetta Mennucci
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14778270.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Synthesis of Boroxine and Dioxaborole Covalent Organic Frameworks via Transesterification and Metathesis of Pinacol Boronates

, Authors: Ehsan Hamzehpoor, Antranik Jonderian, eric mccalla, Dmitrii F. Perepichka
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14779089.v1
 
Category: Chemical Education
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Working Paper
, Title:

The Evaluation of an Integrated Growth & Goals Module to Better Equip Students with Learning Skills in Postsecondary Courses: Systematic, Scalable, and Explicit

, Authors: Emily K. O'Connor, Kevin Roy, Ellyssa Walsh, Denzel Huang, Danny Yu Jia Ke, Elizabeth Campbell Brown, Katherine A. Moreau, Alison B. Flynn
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.13543130.v2
 
Category: Analytical Chemistry
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Working Paper
, Title:

Molecular Gatekeeper Discovery: Workflow for Linking Multiple Environmental Biomarkers to Metabolomics

, Authors: Miao Yu, Susan Teitelbaum, Georgia Dolios, Lam-Ha Dang, Peijun Tu, Mary Wolff, Lauren Petrick
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14781498.v1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Holistic Evaluation of Biodegradation Pathway Prediction: Assessing Multi-Step Reactions and Intermediate Products

, Authors: Jason Tam, Tim Lorsbach, Sebastian Schmidt, Jörg Wicker
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14315963.v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Using Sound to Synthesize Covalent Organic Frameworks in Water

, Authors: Wei Zhao, Peiyao Yan, Haofan Yang, Mounib Bahri, Alex James, HONGMEI CHEN, Lunjie Liu, Boyu Li, Zhongfu Pang, Rob Clowes, Nigel D. Browning, John W. Ward, Yue Wu, Andrew I. Cooper
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14781546.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Guided Design of Potent Inhibitors of SARS-CoV-2 3CL Protease: Structural, Biochemical, and Cell-Based Studies.

, Authors: Chamandi Dampalla, Athri D. Rathnayake, Krishani Dinali Perera, Abdul-Rahman M. Jesri, Harry Nhat Nguyen, Matthew J. Miller, Hayden A. Thurman, Jian Zheng, Maithri Kashipathy, Kevin P. Battaile, Scott Lovell, Stanley Perlman, Yunjeong Kim, William C. Groutas, Kyeong-Ok Chang, Chamandi Shashikala Dampalla Gamachchige
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14781567.v1
 
Category: Catalysis
,
Working Paper
, Title:

[Co(TPP)]–Catalyzed Carbene Transfer from Acceptor–Acceptor Iodonium Ylides via N-enolate Carbene Radicals

, Authors: Roel F.J. Epping, Mees M. Hoeksma, Eduard O. Bobylev, Simon Mathew, Bas de Bruin
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14781855.v1
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Convenient Synthesis of Dithiolane and Benzyloximates Derivatives for Ligand Studies

, Authors: Sudershan Reddy Gondi, Michael B. Jacobsson, Chinwon Rim, David Y. Son
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14776350.v1
 
Category: Materials Science
,
Working Paper
, Title:

Mixing and Flow-Induced Silk Fibroin Self-Assembly in Microfluidic and Semi-Batch Nanoprecipitation

, Authors: Saphia A. L. Matthew, Refaya Rezwan, Yvonne Perrie, F. Philipp Seib
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14778393.v1
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structure-Guided Design of Conformationally-Constrained Cyclohexane Inhibitors of SARS-CoV-2 3CL Protease

, Authors: Chamandi Dampalla, Yunjeong Kim, Naemi Bickmeier, Athri D. Rathnayake, Harry Nhat Nguyen, Jian Zheng, Maithri Kashipathy, Matthew A. Baird, Kevin P. Battaile, Scott Lovell, Stanley Perlman, Kyeong-Ok Chang, William C. Groutas, Chamandi Shashikala Dampalla Gamachchige
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14781690.v1
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Synthesis, Characterization, and Biological Activity of Oxidovanadium(IV) Hydroxamate Complexes Supported by Density Functional Theory

, Authors: Sonika Sharma, Debasish Das, Biswajit Sadhu, Neeraj Sharma
Version undefined posted 15 June 2021
Posted
Jun 15, 2021
10.26434/chemrxiv.14781945.v1
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
, Title:

Optimizing the dosing and trickling of nutrient media for thermophilic biomethanation in a biotrickling filter

, Authors: Muhammad Tahir Ashraf, Lars Yde, Jin Mi Triolo, Henrik Wenzel
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-6hd5g
 
Category: Catalysis
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Working Paper
, Title:

Activation by oxidation and ligand exchange in a molecular manganese vanadium oxide water oxidation catalyst

, Authors: Gustavo Cardenas, Ivan Trentin, Ludwig Schwiedrzik, David Hernández-Castillo, Grace A. Lowe, Julian Kund, Christine Kranz, Sarah Klingler, Robert Stach, Boris Mizaikoff, Philipp Marquetand, Juan J. Nogueira, Carsten Streb, Leticia González
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-7w62s
 
Category: Earth, Space, and Environmental Chemistry
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Working Paper
, Title:

Wildfire-derived pyrogenic carbon modulates riverine organic matter and biofilm enzyme activities in an in-situ flume experiment

, Authors: Lukas Thuile Bistarelli, Caroline Poyntner, Cristina Santín, Stefan H. Doerr, Matthew V. Talluto, Gabriel Singer, Gabriel Sigmund
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-gj27q-v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Allenic Phosphonium Borate Zwitterions via a Transient Phosphonium Allenylidene

, Authors: Lucas Torres, Roman Dobrovetsky, Christopher Caputo
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-lq04x
 
Category: Physical Chemistry
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Working Paper
, Title:

A computational study of the properties of low- and high-index Pd, Cu and Zn surfaces

, Authors: Lara Kabalan, Igor Kowalec, Richard Catlow, Andrew Logsdail
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-mskkc-v3
 
Category: Organic Chemistry
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Working Paper
, Title:

Real-time Prediction of 1H and 13C Chemical Shifts with DFT accuracy using a 3D Graph Neural Network

, Authors: Yanfei Guan, Shree Sowndarya SV, Liliana Gallegos, Peter St. John, Robert Paton
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-zmp0l
 
Category: Nanoscience
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Working Paper
, Title:

Quantitative Analysis of Plasmonic Metal Oxide Nanocrystal Ensembles Reveals the Influence of Dopant Selection on Intrinsic Optoelectronic Properties

, Authors: Bharat Tandon, Stephen Larken Gibbs, Benjamin Zydlewski Z., Delia J. Milliron
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-wqfvx
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Building Machine Learning Force Fields of Proteins with Fragment-Based Approach and Data Transfer

, Authors: Zheng Cheng, Jiahui Du, Lei Zhang, Jing Ma, Wei Li, Shuhua Li
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-d3k50-v3
 
Category: Materials Science
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Working Paper
, Title:

Controlled Experiments and Optimized Theory of Absorption Spectra of Li Metal and Salts

, Authors: Subhayan Roychoudhury, Zengqing Zhuo, Ruimin Qiao, Liwen Wan, Yufeng Liang, Feng Pan, Yi-de Chuang, David Prendergast, Wanli Yang
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-54b6h-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

SBMOpenMM: A Builder of Structure-Based Models for OpenMM

, Authors: Martin Floor
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-vhp3n-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Special feature of COVID-19 in FMODB: Fragment molecular orbital calculations and interaction energy analysis of SARS-CoV-2 related proteins

, Authors: Kaori Fukuzawa, Koichiro Kato, Chiduru Watanabe, Yusuke Kawashima, Yuma Handa, Ami Yamamoto, Kazuki Watanabe, Tatsuya Ohyama, Kikuko Kamisaka, Daisuke Takaya, Teruki Honma
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-njqc8
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Linear "Head-to-Tail" Chlorido-Bridged Didysprosium Single-Molecule Magnet Exhibiting 100-s Blocking Temperature near 8 K

, Authors: Xia-Li Ding, Yuan-Qi Zhai, Qian-Cheng Luo, Chao Wu, Yan-Zhen Zheng
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-ngqfl
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Influence of divalent cations in the protein crystallization process assisted by Lanthanide-based additives.

, Authors: Olivier Maury, Romain Talon, Zaynab Alsalman, Sylvain Engilberge, Eric Girard, Anthony D'Aléo, Amandine Roux, Sebastiano Di Pietro, Adeline Robin, Alessio Bartocci, Guillaume Pilet, Elise Dumont, Tristan Wagner, Seigo Shima, François Riobé
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-fv0d1
 
Category: Catalysis
,
Working Paper
, Title:

Radical alpha-Trifluoromethoxylation of Ketones by Means of Organic Photoredox Catalysis

, Authors: Luca Dell'Amico, Thibaut Duhail, Tommaso Bortolato, Javier Mateos, Elsa Anselmi, Benson Jelier, Antonio Togni, Emmanuel Magnier, Guillaume Dagousset
Version undefined posted 18 June 2021
Posted
Jun 18, 2021
10.26434/chemrxiv-2021-w1p6g
 
Category: Materials Chemistry
,
Working Paper
, Title:

Unsupervised Machine Learning for Unbiased Chemical Classification in X-ray Absorption Spectroscopy and X-ray Emission Spectroscopy

, Authors: Samantha Tetef, Niranjan Govind, Gerald Seidler
Version undefined posted 21 June 2021
Posted
Jun 21, 2021
10.26434/chemrxiv-2021-5tvrv
 
Category: Catalysis
,
Working Paper
, Title:

A Localized Enantioselective Catalytic Site on Short DNA Sequences and their Amphiphiles

, Authors: Jun Guo, Danyu Wang, Evangelia Pantatosaki, Huihui Kuang, George Papadopoulos, Michael Tsapatsis, Efrosini Kokkoli
Version undefined posted 21 June 2021
Posted
Jun 21, 2021
10.26434/chemrxiv-2021-dvzv1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

E2EDNA: Simulation Protocol for DNA Aptamers with Ligands

, Authors: Michael Kilgour, Tao Liu, Brandon Walker, Pengyu Ren, Lena Simine
Version undefined posted 21 June 2021
Posted
Jun 21, 2021
10.26434/chemrxiv-2021-v9rzc
 
Category: Biological and Medicinal Chemistry
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Working Paper
, Title:

Estimating the cooperativity of PROTAC-induced ternary complexes using 19F NMR displacement assay

, Authors: Guilherme Castro, Alessio Ciulli
Version undefined posted 21 June 2021
Posted
Jun 21, 2021
10.26434/chemrxiv-2021-zj19k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Impact of deamidation on the structure and function of anti-apoptotic Bcl-xL.

, Authors: Gamze Tanriver, Gerald Monard, Saron Catak
Version undefined posted 21 June 2021
Posted
Jun 21, 2021
10.26434/chemrxiv-2021-308fg
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metathesis Cascade-Triggered Depolymerization of Enyne Self-Immolative Polymers

, Authors: Jingsong Yuan, Gavin Giardino, Jia Niu
Version undefined posted 21 June 2021
Posted
Jun 21, 2021
10.26434/chemrxiv-2021-pj8fb
 
Category: Organic Chemistry
,
Working Paper
, Title:

2-Diphenylphosphinoyl-acetyl as a remote directing group for the highly stereoselective synthesis of β-glycosides

, Authors: Xianglai Liu, Yetong Lin, Qianhui Sun, Huiyong Sun, Peng Xu, Guolong Li, Yingying Song, Weijia Xie, Haopeng Sun, Biao Yu, Wei Li
Version undefined posted 21 June 2021
Posted
Jun 21, 2021
10.26434/chemrxiv-2021-120hj
 
Category: Organic Chemistry
,
Working Paper
, Title:

Dual stimuli-responsive dynamic covalent peptide tags: Towards sequence-controlled release in tumor-like microenvironments

, Authors: Maksymilian M. Zegota, Michael Andreas Müller, Bellinda Lantzberg, Gönül Kizilsavas, Jaime A. S. Coelho, Pierpaolo Moscariello, María Martínez-Negro, Svenja Morsbach, Pedro M. P. Gois, Manfred Wagner, David Y. W. Ng, Seah Ling Kuan, Tanja Weil
Version undefined posted 21 June 2021
Posted
Jun 21, 2021
10.26434/chemrxiv-2021-8gznz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Development and Evaluation of a Synthetic Opioid Targeted Gas Chromatography Mass Spectrometry (GC-MS) Method

, Authors: Edward Sisco, Amber Burns, Arun Moorthy
Version undefined posted 21 June 2021
Posted
Jun 21, 2021
10.26434/chemrxiv-2021-0pcnq
 
Category: Energy
,
Working Paper
, Title:

Effect of Vanadium Substitution on the Ni-Site in P2-Type Na0.67Ni0.33Mn0.67O2 in Optimized Carbonate Ester Electrolytes as Cathode for Sodium-Ion Batteries

, Authors: Debanjana Pahari, Sreeraj Puravankara
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-wcbvm
 
Category: Catalysis
,
Working Paper
, Title:

Understanding the Local Chemical Environment of Bioelectrocatalysis

, Authors: Esther Edwardes Moore, Samuel Cobb, Ana Margarida Coito, Ana Rita Oliveira, Ines Pereira, Erwin Reisner
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-vnk07
 
Category: Catalysis
,
Working Paper
, Title:

Homogeneous hydrogenation of saturated bicarbonate slurry to formates using multiphase catalysis

, Authors: Christophe Rebreyend, Evgeny Pidko, Georgy Filonenko
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-rsrqb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Site-specific nonenzymatic peptide S/O–glutamylation reveals the extent of substrate promiscuity in glutamate elimination domains

, Authors: Alexander Vinogradov, Yuki Goto, Hiroaki Suga
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-z44z2
 
Category: Nanoscience
,
Working Paper
, Title:

Surface properties modulate protein corona formation and determine cellular uptake and cytotoxicity of silver nanoparticles

, Authors: Marianna Barbalinardo, Jessika Bertacchini, Linda Bergamini, Maria Sara Magarò, Luca Ortolani, Alessandra Sanson, Carla Palumbo, Massimiliano Cavallini, Denis Gentili
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-t5zt2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A system for the evolution of protein-protein interaction inducers

, Authors: Jeffrey Dewey, Saara-Anne Azizi, Vivian Lu, Bryan Dickinson
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-ss23c
 
Category: Catalysis
,
Working Paper
, Title:

Modular Enantioselective Synthesis of cis-Cyclopropanes through Redox-Active Carbene Transfer and Stereoselective Photo-Decarboxylation

, Authors: Matteo Costantini, Abraham Mendoza
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-2f4mc
 
Category: Materials Chemistry
,
Working Paper
, Title:

Interlayer Interactions as Design Tool for Large-Pore COFs

, Authors: Sebastian Emmerling, Robin Schuldt, Sebastian Bette, Liang Yao, Johannes Kästner, Bettina Lotsch
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-lszg0
 
Category: Energy
,
Working Paper
, Title:

Carbon-Binder Migration: A Three-Dimensional Evaporation Model for Lithium Ion Batteries

, Authors: Teo Lombardo, Alain Ngandjong, Amal Belhcen, Mehdi Chouchane, Abbos Shodiev, Oier Arcelus, Alejandro A. Franco
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-4l33f
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Ferric-superoxo Intermediate of the TxtE Nitration Pathway Resists Reduction, Facilitating Its Reaction with Nitric Oxide

, Authors: Christopher Martin, Manyun Chen, Maria Martinez, Rosemary Loria, Yousong Ding, Jonathan Caranto
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-vtf0r-v2
 
Category: Chemical Education
,
Working Paper
, Title:

Machine learning for functional group identification in vibrational spectroscopy: A pedagogical lab for undergraduate chemistry students

, Authors: Elizabeth Thrall, Seung Eun Lee, Joshua Schrier, Yijun Zhao
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-db11k
 
Category: Analytical Chemistry
,
Working Paper
, Title:

THE VARIABILITY OF VOLATILE ORGANIC COMPOUNDS IN CLINICAL ENVIRONMENTS

, Authors: Dahlia Salman, Wadah Ibrahim, Amisha Kanabar, Bo Zhao, Amisha Singapuri, Michael Wilde, Rebecca Cordell, Teresa McNally, Dorota Ruszkiewicz, Andria Hadjithekli, Robert Free, Neil Greening, Erol Gaillard, Caroline Beardsmore, Paul Monks, Christopher Brightling, Salman Siddiqui, Charles Thomas
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-0ns2x
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Carbon Clusters: Thermochemistry and Electronic Structure at High Temperatures

, Authors: Maitreyee Sharma Priyadarshini, Richard Jaffe, Marco Panesi
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-4g7cz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Electrochemical and Mechanistic Study of Oxidative Degradation of Favipiravir by Electro-generated Superoxide through Proton-coupled Electron Transfer

, Authors: Tatsushi Nakayama, Ryo Honda
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-gfrq5
 
Category: Energy
,
Working Paper
, Title:

Simultaneous Measurement of Photocurrent and Recombination Emission in Organic Solar Cell

, Authors: Ji-Hyun Lee, Masahiro Hiramoto, Seiichiro Izawa
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-xz8mp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Constructing Ultralong Near-infrared Organic Phosphorescence Materials with 732 nm through One-axis Two-wing Guest-Host Strategy for Bioimaging

, Authors: Fuming Xiao, Heqi Gao, yunxiang lei, Miaochang Liu, Xiaoyan Zheng, Zhengxu Cai, Xiaobo Huang, Huayue Wu, Dan Ding
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-c0zrx
 
Category: Catalysis
,
Working Paper
, Title:

Kinetic Effects of Temperature on Fe-N-C Catalysts for 2e- and 4e-Oxygen Reduction Reactions

, Authors: Jie Yang, Junfen Li, Ruimin Ding, Chang Liu, Xi Yin
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-n2kcq
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Effect of storage conditions on the performance of nitrocellulose test strips used in lateral flow assays

, Authors: Navjot Kaur, Mridul Kaimal, Bhushan Toley
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-4xjh5
 
Category: Physical Chemistry
,
Working Paper
, Title:

Is Dissociation of HCl in DMSO Clusters Bistable?

, Authors: Debopriya Sadhukhan, Po-Jen Hsu, Jer-Lai Kuo, G Naresh Patwari
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-9gx0c
 
Category: Energy
,
Working Paper
, Title:

Defect Chemistry and Doping of BiCuSeO

, Authors: Michael Toriyama, Jiaxing Qu, G. Jeffrey Snyder, Prashun Gorai
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-1lw5t
 
Category: Polymer Science
,
Working Paper
, Title:

Vinyl Copolymers with Faster Hydrolytic Degradation than Aliphatic Polyesters and Tunable Upper Critical Solution Temperatures

, Authors: Amaury Bossion, Chen Zhu, Julien Nicolas
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-llsn1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A “Shake ‘n Bake Route” to Functionalised Zr-UiO-66 Metal-Organic Frameworks

, Authors: Roberto D'Amato, Roberto Bondi, Intissar Moghdad, Ferdinando Costantino, Fabio Marmottini, Matthew J. McPherson, Houcine Naili, Marco Taddei
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-zqx4d-v2
 
Category: Energy
,
Working Paper
, Title:

A fast alternative to the galvanostatic intermittent titration technique

, Authors: Yu-Chuan Chien, Haidong Liu, Ashok S. Menon, William R. Brant, Daniel Brandell, Matthew J. Lacey
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-09srz
 
Category: Materials Science
,
Working Paper
, Title:

Side-Chain Engineering of Aggregation-Induced Emission Molecules for Boosting Cancer Phototheranostics

, Authors: shanliang song, Yue Zhao, Miaomiao Kang, Zhijun Zhang, Qian Wu, Shuang Fu, Youmei Li, Haifei Wen, Dong Wang, Ben Zhong Tang
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-xwd77
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A Fluorogenic Labeling of Live Viruses

, Authors: Bin Zheng, Xianhuang Li, Sheng Xie, Shuodong Wang, Weiming Lai, Zhibiao Zhou, Qing Liu, Yujiao Yang, Bei Hou, Weiwei Ni, Jinsong Han, Yong Liu, Zebing Zeng, Tao Wang, Ben Zhong Tang
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-bqkwt
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

DL_FFLUX: a parallel, quantum chemical topology force field

, Authors: Ben Symons, Michael Bane, Paul Popelier
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-7mm36
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Docking Ligands into Flexible and Solvated Macromolecules. 8. Forming New Bonds – Challenges and Opportunities.

, Authors: Nicolas Moitessier, Anne Labarre, Julia Stille, Mihai Burai Patrascu, Andrew Martins, Joshua Pottel
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-d94vz-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Modular Type III Porous Liquids based on Porous Organic Cage Microparticles

, Authors: Aiting Kai, Benjamin D. Egleston, Rob Clowes, Michael E. Briggs, Andrew I. Cooper, Rebecca L. Greenaway
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-bgwjs-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Tailoring the Reactivity of the Langlois Reagent and Styrenes with Cyanoarenes Organophotocatalysts under Visible-Light.

, Authors: Dan Louvel, Amel Souibgui, ALEXIS TAPONARD, Jean Rouillon, Mongi ben mosbah, younes moussaoui, GUILLAUME PILET, Lhoussain Khrouz, Cyrille MONNEREAU, Anis Tlili
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-3g3d1
 
Category: Nanoscience
,
Working Paper
, Title:

Dynamic Polymer Free Volume Monitored by Single-Molecule Spectroscopy of a Dual Fluorescent Flapping Dopant

, Authors: Shohei Saito
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-qndc1-v2
 
Category: Materials Science
,
Working Paper
, Title:

Palladium-Catalyzed intramolecular Cyclization of ‘2-bromo-1,5- di-ene-7-yne’System: A Versatile Route to the Poly-ene Substituted Cyclohexenols

, Authors: Jayanta Kumar Ray, Sunanda Paul, Raju Singha
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-5cqps
 
Category: Materials Science
,
Working Paper
, Title:

Predicting stable lithium iron oxysulphides for battery cathodes

, Authors: Bonan Zhu, David O. Scanlon
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-fbffd-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Water Boosts the Performances of Glass Anodes for Lithium-Ion Batteries

, Authors: Zhenjing Jiang, Shibin Qi, Chengwei Gao, Xiangyu Li, Yanfei Zhang, Yuanzheng Yue
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-dhq0l
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

COVID-19: ABC System and LBP-like Function of ORF7a Activate Monocytes to Induce Diabetes

, Authors: liu wenzhong, li hualan
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-tx6q4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo.

, Authors: Andrei L. Tchougreeff, Timofey Kuhsnir, Ilya Popov
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-xkzzr
 
Category: Nanoscience
,
Working Paper
, Title:

Design of Long-Term Stable Concentrated Colloidal Dispersions in Ionic Liquids up to 473 K

, Authors: Jesse Cornelius Riedl, Mitradeep Sarkar, Thiago Fiuza, Fabrice Cousin, Jérome Depeyrot, Emmanuelle DUBOIS, Guillaume Mériguet, Régine Perzynski, Véronique Peyre
Version undefined posted 22 June 2021
Posted
Jun 22, 2021
10.26434/chemrxiv-2021-vcs1x-v2
 
Category: Energy
,
Working Paper
, Title:

Towards a 3D-resolved model of Si/Graphite composite electrodes from manufacturing simulations

, Authors: Chaoyue Liu, Oier Arcelus, Teo Lombardo, Hassan Oularbi, Alejandro A. Franco
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-9tkcd
 
Category: Catalysis
,
Working Paper
, Title:

Electrochromism or Water Splitting in Neutral Aqueous Solutions by a Metallo-Organic Assembly

, Authors: Naveen Malik, Tatyana Bendikov, Michal Lahav, Milko van der Boom
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-2gk1r
 
Category: Nanoscience
,
Working Paper
, Title:

Photogearing – A Concept for Translation of Precise Motions at the Nanoscale

, Authors: Aaron Gerwien, Frederik Gnannt, Peter Mayer, Henry Dube
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-95v7d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computational studies of a DNA-based aptasensor: toward theory-driven transduction improvement.

, Authors: Mario Araujo-Rocha, Benoît Piro, Vincent Noël, Florent Barbault
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-75pmp
 
Category: Materials Chemistry
,
Working Paper
, Title:

Using automated serendipity to discover how trace water promotes and inhibits lead halide perovskite crystal formation

, Authors: Philip Nega, Zhi Li, Victor Ghosh, Janak Thapa, Shijing Sun, Noor Titan Putri Hartono, Mansoor Ani Najeeb Nellikkal, Alexander J. Norquist, Tonio Buonassisi, Emory M. Chan, Joshua Schrier
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-jv6lv
 
Category: Nanoscience
,
Working Paper
, Title:

Exploration of Gold Colloidal beyond Trillion Times Dilution

, Authors: Chandra Sekhar Tiwary, Partha Kumbhakar, Kumaravel V, Ashit Pramanik, Rajesh Chaudhary, S Prasanth, Julka Tripathi, Amreesh Chandra, Himashu Tiwary, Subash Singh
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-86hqz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Fluorescent Silver-AIE Visualization of Neurons and Fibres in the Cleared Brain

, Authors: Sheng Xie, Alex Y. H. Wong, Kam Chuen, Ola Hermanson, Nancy Ip, Ben Zhong Tang, Sijie Chen
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-707mm
 
Category: Nanoscience
,
Working Paper
, Title:

Cadmium-Containing Quantum Dots Used in Electronic Displays: Implications for Toxicity and Environmental Transformations

, Authors: Aude Bechu, Jeffrey Liao, Chang Huang, Chany Ahn, Maureen McKeague, Subhasis Ghoshal, Audrey Moores
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-n3c99
 
Category: Physical Chemistry
,
Working Paper
, Title:

Excited States of Xanthophylls Revisited: Towards the Simulation of Biologically Relevant Systems

, Authors: Mattia Bondanza, Denis Jacquemin, Benedetta Mennucci
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-2wzq7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Observation of an Intermediate to H2 Binding in a Metal–organic Framework

, Authors: Brandon R. Barnett, Hayden A. Evans, Gregory M. Su, Henry Z. H. Jiang, Romit Chakraborty, Didier Banyeretse, Tyler Hartman, Madison Martinez, Benjamin A. Trump, Jacob Tarver, Matthew Dods, Lena M. Funke, Jonas Börgel, Jeffrey A. Reimer, Walter S. Drisdell, Katherine Hurst, Thomas Gennett, Stephen A. FitzGerald, Craig M. Brown, Martin Head-Gordon, Jeffrey R. Long
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-hvb1j-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A Luminescent 1D Silver Polymer Containing [2.2]Paracyclophane Ligands

, Authors: Campbell Mackenzie, Lucie Delforce, Diego Rota Martir, David Cordes, Alexandra Slawin, Eli Zysman-Colman
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-qqbs1
 
Category: Organic Chemistry
,
Working Paper
, Title:

Syntheses of Hydrocarbazole Derivatives via Brønsted acid-Initiated Diels-Alder Cycloaddition/retro-Michael Addition Cascade Reaction of Azepino[4,5-b]indoles and Acrolein

, Authors: Fukai Xie, Xiang Li, Liangyu Xu, Jun Ma, Lei Sun, Bo Zhang, Bin Lin, Maosheng Cheng, Yongxiang Liu
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-llnkr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Carrier Protein-Free Chemo-Enzymatic Synthesis of Arylomycin A2 and Structural Characterization of the Cytochrome P450 AryC

, Authors: Hülya Aldemir, Shuangjie Shu, Francoise Schaefers, Hanna Hong, René Richarz, Sabrina Harteis, Manuel Einsiedler, Tobias M. Milzarek, Sabine Schneider, Tobias A. M. Gulder
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-t1817
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis, Characterization, and Effects of Molecular Structure on Phase Behavior of 4-Chloro-1,3-Diazobenzene Bent-Core Liquid Crystals with High Photosensitivity

, Authors: Jinying Lu, Daoren Yan, Zhiyong Zhang, Zelong Zhang
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-4ws60-v5
 
Category: Catalysis
,
Working Paper
, Title:

Nitrene Photochemistry of Manganese N-Haloamides

, Authors: Gerard Van Trieste, Madeline Hicks, Anuvab Das, Nattamai Bhuvanesh, Andrew Ozarowski, Joshua Telser, David Powers
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-plww9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Systematic Study of the Thermal Properties of Zeolitic Frameworks

, Authors: Maxime Ducamp, François-Xavier Coudert
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-g285c-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Favorable Path to Domain Separation in the Orange Carotenoid Protein

, Authors: Mahmoud Sharawy, Natalia B. Pigni, Eric R. May, José A. Gascón
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-b53wx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Reproducing the invention of a named reaction: zero-shot prediction of unseen chemical reactions

, Authors: An Su, Ling Wang, Xinqiao Wang, Chengyun Zhang, Yejian Wu, Hongliang Duan
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-3f144-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface NMR Using Quantum Sensors in Diamond

, Authors: Kristina Liu, Alex Henning, Markus W. Heindl, Robin Allert, Johannes D. Bartl, Ian D. Sharp, Roberto Rizzato, Dominik Benjamin Bucher
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-k3szw-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Quantum Chemical Topology Picture of Intermolecular Electrostatic Interactions and Charge Penetration Energy

, Authors: Fernando Jiménez-Grávalos, Dimas Suárez
Version undefined posted 23 June 2021
Posted
Jun 23, 2021
10.26434/chemrxiv-2021-2xj10-v2
 
Category: Catalysis
,
Working Paper
, Title:

Using Data Science to Guide Aryl Bromide Substrate Scope Analysis in a Ni/Photoredox-Catalyzed Cross-Coupling with Acetals as Alcohol-Derived Radical Sources

, Authors: Stavros Kariofillis, Shutian Jiang, Andrzej Żurański, Shivaani Gandhi, Jesus Martinez Alvarado, Abigail Doyle
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-6kd0t
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Activation of H2 with Manganese(I)-Phosphido Complexes

, Authors: Preshit Abhyankar, Samantha MacMillan, David Lacy
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-w9cqz
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

N-donor Base Adducts of P2O5 as Diphosphorylation Reagents

, Authors: Scott Shepard, Christopher Cummins
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-8v8nx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Programmable zwitterionic droplets as biomolecular sorters and model of membraneless organelles

, Authors: Umberto Capasso Palmiero, Carolina Paganini, Marie Kopp, Miriam Linsenmeier, Andreas Kuffner, Paolo Arosio
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-35cn8
 
Category: Organic Chemistry
,
Working Paper
, Title:

C-H Oxidation in Fluorenyl Benzoates Does Not Proceed Through a Stepwise Pathway: Revisiting Asynchronous Proton-Coupled Electron Transfer

, Authors: Scott Coste, Anna Brezny, Brian Koronkiewicz, James Mayer
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-pl384
 
Category: Catalysis
,
Working Paper
, Title:

Electrosynthesis of Green Urea by co-reduction of N2 and CO2 Using Dual Active Sites of Copper Phthalocyanine Nanotube

, Authors: Uttam Ghorai, Jit Mukherjee, Sourav Paul, Ashadul Adalder, Samadhan Kapse, Ranjit Thapa, Sumit Mandal, Biswajit Ghorai, Sougata Sarkar
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-jk5dq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

, Authors: Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-w7n78
 
Category: Materials Chemistry
,
Working Paper
, Title:

Investigation of CO2 Orientational Dynamics through Simulated NMR Line Shapes

, Authors: Patrick Melix, Thomas Heine
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-9c33d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nitrogen K-edge X-ray absorption Spectra of Ammonium and Ammonia in Water Solution: Assessing the Performance of Polarizable Embedding Coupled Cluster Methods

, Authors: Peter Reinholdt, Marta L. Vidal, Jacob Kongsted, Marcella Iannuzzi, Sonia Coriani, Michael Odelius
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-v2vd7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Structural requirements for photo-induced RNA-protein cross-linking

, Authors: Anna Knörlein, Chris Sarnowski, Tebbe de Vries, Moritz Stoltz, Michael Götze, Ruedi Aebersold, Frédéric Allain, Alexander Leitner, Jonathan Hall
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-05zhj
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dipole Moment and Charge Reorganization in Photoredox Catalysts

, Authors: Justin Earley, Anna Zieleniewska, Hunter Ripberger, Megan Lazorski, Zachary Mast, Hannah Sayre, Robert Knowles, James McCusker, Gregory Scholes, Obadiah Reid, Garry Rumbles
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-cz105
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Molecular Chirality and Cloud Activation Potentials of Dimeric α-Pinene Oxidation Products

, Authors: Regan Thomson, Franz Geiger, Aleia Bellcross, Ariana Bé
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-czw58
 
Category: Energy
,
Working Paper
, Title:

Investigating oxidative stability of lithium-ion battery electrolytes using synthetic charge-discharge profile voltammetry

, Authors: Alma Mathew, Matthew Lacey, Daniel Brandell
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-2kgjv
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Target identification for repurposed drugs active against SARS-CoV-2 via high-throughput inverse docking

, Authors: Sergio P. Ribone, S. Alexis Paz, Cameron F. Abrams, Marcos A. Villarreal
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-2n6jh
 
Category: Materials Science
,
Working Paper
, Title:

Fourier-like Thermal Relaxation of Nanoscale Explosive Hot Spots

, Authors: Matthew Kroonblawd, Brenden Hamilton, Alejandro Strachan
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-jqvd7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Decisive Role of Spin-States and Spin-Coupling in Dictating Selective O2 Adsorption in Chromium(II) Metal-Organic Framework

, Authors: Gopalan Rajaraman, Reshma Jose, Srinivasu Kancharlapalli, Tapan Ghanty, Sourav Pal
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-482v6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
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A study of boosting molecular descriptors with quantum-derived features in prediction of maximum emission wavelengths of chromophores.

, Authors: Bartłomiej Fliszkiewicz
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-bb7b1-v2
 
Category: Catalysis
,
Working Paper
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Preparation of Recyclable and Versatile Porous Poly-Arylthioethers by Reversible Pd-Catalysed C–S/C–S Metathesis

, Authors: Miguel A. Rivero-Crespo, Georgios Toupalas, Bill Morandi
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-h28j4-v2
 
Category: Inorganic Chemistry
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Working Paper
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High Spin Cobalt Complexes Supported by a Trigonal Tris(Phosphinimide) Ligand

, Authors: Heui Beom Lee, Nicholas Ciolkowski, Charles Winslow, Jonathan Rittle
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-t404r
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Structural and Electronic Analysis of the Octarepeat Region of Prion Protein with Four Cu(II) by Polarizable MD and QM/MM Simulations

, Authors: Jorge Nochebuena, Liliana Quintanar, Alberto Vela, G. Andrés Cisneros
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-v2jk0
 
Category: Catalysis
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Carbonylative Cross-Electrophile Coupling Between Aryl Bromides and Aryl Triflates Enabled by Palladium and Rhodium Cooperative Catalysis

, Authors: Xue Xiao, Gang Chen, Xuemei Zhang, Søren Kramer, Zhong Lian
Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-sc2pr
 
Category: Biological and Medicinal Chemistry
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Combatting AMR: a molecular approach to the discovery of potent and non-toxic rhenium complexes active against C. albicans-MRSA co-infection

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Version undefined posted 25 June 2021
Posted
Jun 25, 2021
10.26434/chemrxiv-2021-kj9rs
 
Category: Materials Chemistry
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A Reproducible and Scalable Method for Producing Fluorescent Polystyrene Nanoparticles

, Authors: Dávid Bartoš, Lu Wang, Andy S. Anker, Morten Rewers, Olivia Aalling-Frederiksen, Kirsten Marie Ørnsbjerg Jensen, Thomas Just Sørensen
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-3blgm
 
Category: Materials Chemistry
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Light sensitive phenacyl crosslinked dextran hydrogels for controlled delivery

, Authors: Rienk Eelkema, Antonia Denkova, Tobias Breve, Sven Weerdenburg, Stefan van der Griend, Tim Groeneveld, Mike Filius
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-0spz9
 
Category: Catalysis
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Structural insight into an atomic layer deposition (ALD) grown Al2O3 layer on Ni/SiO2: impact on catalytic activity and stability in dry reforming of methane

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Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-4x9sf
 
Category: Materials Chemistry
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Working Paper
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Spiro-based thermally activated delayed fluorescence emitters with reduced non-radiative decay for high quantum efficiency, low roll-off, light-emitting diodes

, Authors: Nidhi Sharma, Michal Maciejczyk, David Hall, Wenbo Li, Vincent Liegeois, David Beljonne, Yoann Olivier, Neil Robertson, Ifor Samuel, Eli Zysman-Colman
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-b2m52
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Bromate incorporation in calcite and aragonite

, Authors: Scott Midgley, Dominik Fleitmann, Ricardo Grau-Crespo
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-2n8s2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Investigating Tetrel based Neutral Frustrated Lewis Pairs for Hydrogen Activation

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Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-jcwr3
 
Category: Catalysis
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MD Simulations and QM/MM Calculations Reveal the Key Mechanistic Ele-ments which are Responsible for the Efficient C-H Amination Reaction Per-formed by a Bioengineered P450 Enzyme

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Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-1jt61
 
Category: Biological and Medicinal Chemistry
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Modification of IL-6 by hypochlorous acid: effects on receptor binding and possible role in treatment of COVID-19

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Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-s68cw
 
Category: Materials Science
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Working Paper
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Electron spin resonance resolves intermediate triplet states in delayed fluorescence

, Authors: Bluebell Drummond, Naoya Aizawa, Yadong Zhang, William Myers, Yao Xiong, Matthew Cooper, Stephen Barlow, Qinying Gu, Leah Weiss, Alexander Gillett, Dan Credgington, Yong-Jin Pu, Seth Marder, Emrys Evans
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-hc0g3
 
Category: Organic Chemistry
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Working Paper
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Enhancing thermally activated delayed fluorescence by fine-tuning the dendron donor strength

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Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-z10sw
 
Category: Catalysis
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Working Paper
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Intermolecular 2+2 Imine-Olefin Photocycloadditions Enabled by Cu(I)-Alkene MLCT

, Authors: Daniel Flores, Michael Neville, Valerie Schmidt
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-t45sg
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Modulating the Conductance in Graphene Nanoribbons with Multi-Barriers Under an Applied Voltage

, Authors: Hassen Dakhlaoui, Shaffa Almansour, Walid Belhadj, Bryan Wong
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-320dd
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Deprotonation and Cation Adsorption on the NiOOH/Water Interface: A Grand-Canonical First-Principles Investigation

, Authors: Mohammad Eslamibidgoli, Jun Huang, Piotr Kowalski, Michael Eikerling, Axel Gross
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-l2mbl
 
Category: Analytical Chemistry
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Working Paper
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Determining the Acetic Acid Concentration in White Vinegar: An At-Home Undergraduate Chemistry Experiment During the COVID-19 Pandemic

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Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-hxb4r
 
Category: Materials Chemistry
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Working Paper
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Interfacially-Adsorbed Particles Enhance the Self-Propulsion of Oil Droplets in Aqueous Surfactant

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Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-x4q2p-v3
 
Category: Materials Chemistry
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Working Paper
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Regioselective and Water-Promoted Surface Esterification of Never-Dried Cellulose Fibers Towards Nanofibers with Adjustable Surface Energy

, Authors: Marco Beaumont, Caio G. Otoni, Bruno D. Mattos, Tetyana V. Koso, Roozbeh Abidnejad, Bin Zhao, Anett Kondor, Alistair W. T. King, Orlando J. Rojas
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-6h6kj-v2
 
Category: Organic Chemistry
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Working Paper
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A Convenient Synthesis and Spectral Studies of Diamines Derivatives

, Authors: Sudershan Reddy Gondi, Michael B. Jacobsson, Christiana Julia Rissing, DAVID Y SON
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-r04pc-v2
 
Category: Organic Chemistry
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Working Paper
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A Convenient Synthesis of Thiol, Trithiocarbonate and Disulfide

, Authors: Sudershan Reddy Gondi, Christiana Julia Rissing, DAVID SON
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-rrmw2-v2
 
Category: Energy
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Working Paper
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A Molecular Model of Secondary Battery Cycle-life Pointing Towards a Final Regularity Resembling Carnot-efficiency

, Authors: Roland Hermann Pawelke
Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-m5pnn-v2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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SynthI: a new open-source tool for synthon-based library design

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Version undefined posted 28 June 2021
Posted
Jun 28, 2021
10.26434/chemrxiv-2021-v53hl-v2
 
Category: Analytical Chemistry
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Working Paper
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The Sea Spray Chemistry and Particle Evolution Study (SeaSCAPE): Overview and Experimental Methods

, Authors: Jonathan Sauer, Kathryn Mayer, Christopher Lee, Michael Alves, Sarah Amiri, Cristina Bahaveolos, Emily Barnes, Daniel Crocker, Julie Dinasqauet, Lauren Garofalo, Chathuri Kaluarachchi, Duyen Dang, Delaney Kilgour, Liora Mael, Brock Mitts, Daniel Moon, Clare Morris, Alexia Moore, Chi-min Ni, Matthew Pendergraft, Daniel Petras, Rebecca Simpson, Stephanie Smith, Paul Tumminello, Joseph Walker, Paul Demott, Delphine Farmer, Allen Goldstein, Vicki Grassian, Jules Jaffe, Francesca Malfatti, Todd Martz, Jonathan Slade, Alexei Tivanski, Timothy Bertram, Christopher Cappa, Kimberly Prather
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-sm7vw
 
Category: Chemical Engineering and Industrial Chemistry
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Working Paper
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Catalytic Static Mixer-Enabled Hydrogenation of a Key Fenebrutinib Intermediate: Real-time Analysis for a Stable and Scalable Process

, Authors: René Lebl, Stephan Bachmann, Paolo Tosatti, Joerg Sedelmeier, Kurt Püntener, Jason D. Williams, C. Oliver Kappe
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-xcxcr
 
Category: Analytical Chemistry
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Working Paper
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Americium preferred: Lanmodulin, a natural lanthanide-binding protein favors an actinide over lanthanides

, Authors: Helena Singer, Björn Drobot, Cathleen Zeymer, Robin Steudner, Lena Daumann
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-w0nx3
 
Category: Physical Chemistry
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Working Paper
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Ultrafast Photochemistry of a Molybdenum Carbonyl-Nitrosyl Complex with a Triazacyclononane Coligand

, Authors: Niklas Gessner, Anna K. Bäck, Johannes Knorr, Christoph Nagel, Philipp Marquetand, Ulrich Schatzschneider, Leticia González, Patrick Nuernberger
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-xptgq
 
Category: Theoretical and Computational Chemistry
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Working Paper
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PySMILESUtils – Enabling deep learning with the SMILES chemical language

, Authors: Esben Bjerrum, Tobias Rastemo, Ross Irwin, Christos Kannas, Samuel Genheden
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-kzhbs
 
Category: Inorganic Chemistry
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Working Paper
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Hidden Lewis acidity: Studies on the medium and structure dependent fluorescence of zinc(II) complexes

, Authors: Hannah Kurz, Gerald Hörner, Oskar Weser, Giovanni Li Manni, Birgit Weber
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-grnzt
 
Category: Agriculture and Food Chemistry
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Polysaccharide - Modified MMT/ Modified MMT/ Polysaccharide – MNP, Lignin - Modified MMT Nanocomposites Verses Polyethyleneimineimine- Modified MMT-: A Comparative Analysis of Sustained Pesticide Delivery

, Authors: RITU Mahajan
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-pctv8
 
Category: Organic Chemistry
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Working Paper
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Organocatalytic synthesis of vinylene carbonates

, Authors: Killian Onida, Alice J. Haddleton, Sébastien Norsic, Christophe Boisson, Franck D'Agosto, Nicolas Duguet
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-mm08f
 
Category: Organometallic Chemistry
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Working Paper
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Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes

, Authors: Weiying He, D. Dawson Beattie, Hao Zhou, Eric G. Bowes, Laurel L Schafer, Jennifer A Love, Pierre Kennepohl
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-xjc39
 
Category: Catalysis
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Working Paper
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Local Electric Fields Dictate Function: The Different Product Selectivity Observed for Fatty Acids Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSbeta

, Authors: Shalini Yadav, Sason Shaik, Shakir Ali Siddiqui, Surajit Kalita, Kshatresh Dubey
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-sp390
 
Category: Physical Chemistry
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Working Paper
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Understanding the effect of doping on the charging performance of the Li-O2 battery: the role of hole polarons and lithium vacancies

, Authors: Henry Andres Cortés Páez, John Faber Zapata Cardona, María Andrea Barral, Laura Veronica Vildosola
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-m8lv8
 
Category: Materials Chemistry
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Working Paper
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Structured Liquid Batteries

, Authors: Jiajun Yan, Thomas Russell, Brett Helms
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-bcml2
 
Category: Theoretical and Computational Chemistry
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Working Paper
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A Simplified State Interaction for Matrix Product State Wave Functions

, Authors: Leon Freitag, Alberto Baiardi, Stefan Knecht, Leticia González
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-brv78
 
Category: Organic Chemistry
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Working Paper
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Enantioselective Synthesis of Alkylidenecyclobutanones via Formal Vinylidene Insertion into Cyclopropanone Equivalents

, Authors: Christopher Poteat, Vincent Lindsay
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-kv6gx
 
Category: Physical Chemistry
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Working Paper
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Peculiar anharmonicity of Ruddlesden Popper metal halides: Temperature-dependent phonon dephasing

, Authors: Esteban Rojas Gatjens, Carlos Silva Acuña, Ajay Ram Srimath Kandada
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-3rpsq
 
Category: Nanoscience
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Working Paper
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Core/Shell Magic-Sized Semiconductor Nanocrystals

, Authors: Andrew Pun, Aniket Mule, Jacob Held, David Norris
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-hgcv8
 
Category: Organic Chemistry
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Working Paper
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Evaluating the Performance of a Transformer-based Organic Reaction Prediction Model

, Authors: William Borrelli, Joshua Schrier
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-3nqv9
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Synthesis and Exploitation of the Biological Profile of Novel Guanidino Xylofuranose Derivatives

, Authors: Nuno Manuel Xavier, Andreia Fortuna, Rita Gonçalves-Pereira, Paulo J. Costa, Radek Jorda, Veronika Vojáčková, Niels V. Heise, René Csuk, M. Conceição Oliveira
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-mxk4c
 
Category: Inorganic Chemistry
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Working Paper
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Exploring the Solution Formation of UiO Family Hf Metal-Organic Framework clusters with in situ X-Ray Pair Distribution Function Analysis

, Authors: Francesca C.N. Firth, Michael W. Gaultois, Yue Wu, Joshua Stratford, Dean S. Keeble, Clare P. Grey, Matthew J. Cliffe
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-ssr8z
 
Category: Energy
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Spin statistics for triplet-triplet annihilation upconversion: exchange coupling, intermolecular orientation and reverse intersystem crossing

, Authors: David Bossanyi, Yoichi Sasaki, Dimitri Chekulaev, Nobuo Kimizuka, Nobuhiro Yanai, Jenny Clark
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-w2bfz
 
Category: Materials Chemistry
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Structural and Electronic Effects of X-ray Irradiation on Prototypical [M(COD)Cl]2 Catalysts

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Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-87hpz
 
Category: Physical Chemistry
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Working Paper
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Solvation of anthraquinone and Tempo redox-active species in acetonitrile using a polarizable force field

, Authors: Roxanne Berthin, Alessandra Serva, Kyle Reeves, Esther Heid, Christian Schroeder, Mathieu Salanne
Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-w18g2
 
Category: Organic Chemistry
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Working Paper
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The synthesis of chiral branched allylamines through dual photoredox/nickel catalysis

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Version undefined posted 29 June 2021
Posted
Jun 29, 2021
10.26434/chemrxiv-2021-b3tfj
 
Category: Organic Chemistry
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Working Paper
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Rearrangement of Thiodepsipeptides by S–N Acyl Shift Delivers Homodetic Autoinducing Peptides

, Authors: Bengt H. Gless, Benjamin Svejdal Bejder, Fabrizio Monda, Martin S. Bojer, Hanne Ingmer, Christian Adam Olsen
Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-s7rj8-v2
 
Category: Physical Chemistry
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Working Paper
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Predicting Phosphorescence Energies and Inferring Wavefunction Localization with Machine Learning

, Authors: Andrew E. Sifain, Levi Lystrom, Richard A. Messerly, Justin Smith, Benjamin Nebgen, Kipton Barros, Sergei Tretiak, Nicholas Lubbers, Brendan J. Gifford
Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-4xbpv-v3
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Machine-Learned Energy Functionals for Strongly Correlated Systems

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Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-pjvv1-v3
 
Category: Theoretical and Computational Chemistry
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Working Paper
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From “inverted” to “superdirect“ bonds: a general concept connecting substituent angles with sigma bond strengths. The case of the CC bonds in hydrocarbons.

, Authors: Rubén Laplaza, Julia Contreras-García, Franck Fuster, François Volatron, Patrick Chaquin
Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-749mc-v3
 
Category: Analytical Chemistry
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Development of Rofecoxib-Based Fluorescent Probes and Investigations on Their AIE Activity, Solvatochromism, Mechanochromism and COX-2 Targeted Bioimaging

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Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-4g8vd
 
Category: Materials Science
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Hardness of new boron-rich chalcogenides B12S and B12Se

, Authors: Vladimir Solozhenko
Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-4pn07
 
Category: Physical Chemistry
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Working Paper
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Quantification of the Helicality of Helical Molecular Orbitals

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Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-41lj5
 
Category: Organic Chemistry
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Mechanism of the Photodegradation of A-D-A Acceptors for Organic Photovoltaics

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Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-8wsz9
 
Category: Earth, Space, and Environmental Chemistry
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Is ice formation by sea spray particles at cirrus temperatures controlled by crystalline salts?

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Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-0cch4
 
Category: Biological and Medicinal Chemistry
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Working Paper
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Total Liquid-phase Sythesis, Head-to-tail Cyclization and Synergistic Self-cleavage of Peptide on Small-molecular Supports

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Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-nx36g
 
Category: Inorganic Chemistry
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Working Paper
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A monoanionic pentadentate ligand platform for scandium-pnictogen multiple bonds

, Authors: Evan Patrick, Yan Yang, Warren Piers, Laurent Maron, Benjamin Gelfand
Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-mwk57
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Using Active Learning to Develop Machine Learning Models for Reaction Yield Prediction

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Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-bpv0c
 
Category: Biological and Medicinal Chemistry
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Working Paper
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From Fragment to Lead: A Structure-Guided Approach Towards a Selective FGFR2 Inhibitor

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Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-xmcgr
 
Category: Organic Chemistry
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Working Paper
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Ball Milling Enabled Reactivity of Manganese Metal

, Authors: Duncan Browne, William Nicholson, Joseph Howard, Giuseppina Magri, Alex Seastram, Adam Khan, Louis Morrill, Emma Richards
Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-s7r6b
 
Category: Organometallic Chemistry
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Working Paper
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The effect of orientated electric fields on biologically relevant iron-sulfur clusters: Tuning redox reactivity for catalysis

, Authors: Samuel Gaughan, Jonathan Hirst, Anna Croft, Christof Jaeger
Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-mkqw9
 
Category: Materials Science
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Working Paper
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Anti-Fouling Performance of Mixed Matrix PVDF Membranes with Mono-Hydroxyl Poly(dimethylsiloxane) (PDMS-OH) Grafted Silica Nanoparticles

, Authors: MUAYAD AL-SHAELI, Stefan J. D. Smith, Shanxue Jiang, Huanting Wang, Kaisong Zhang, Bradley P. Ladewig
Version undefined posted 30 June 2021
Posted
Jun 30, 2021
10.26434/chemrxiv-2021-m8sr9-v2
 
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