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Archive November 2022

2023
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Sep
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Nov
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Category: Physical Chemistry
,
Working Paper
, Title:

On the trail of molecular hydrophilicity and hydrophobicity at aqueous interfaces

, Authors: Wanlin Chen, Stephanie E. Sanders, Burak Ozdamar, Dorian Louaas, Flavio Siro Brigiano, Simone Pezzotti, Poul B. Petersen, Marie-Pierre Gaigeot
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-5x13g-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

XDM-Corrected Hybrid DFT with Numerical Atomic Orbitals Predicts Molecular Crystal Lattice Energies with Unprecedented Accuracy

, Authors: Alastair Price, Alberto Otero-de-la-Roza, Erin Johnson
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-c1ctc-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Spin Crossover Induced by Changing the Identity of the Secondary Metal Ion from PdII to NiII in a Face-Centered FeII8MII6 Cubic Cage

, Authors: Hyunsung Min, Alexander R. Craze, Matthew J. Wallis, Ryuya Tokunaga, Takahiro Taira, Yutaka Hirai, Mohan M. Bhadbhade, Daniel J. Fanna, Christopher E. Marjo, Shinya Hayami, Leonard F. Lindoy, Feng Li
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-l8t6w-v2
 
Category: Energy
,
Working Paper
, Title:

A Combined Photobiological-Photochemical Route to C10 Cycloalkane Jet Fuels from Carbon Dioxide via Isoprene

, Authors: Anup Rana, Leandro Cid Gomes, João S. Rodrigues, Dalia M. M. Yacout, Hugo Arrou-Vignod, Johan Sjölander, Nathalie Proos Vedin, Ouissam El Bakouri, Karin Stensjö, Peter Lindblad, Leena Andersson, Cecilia Sundberg, Mathias Berglund, Pia Lindberg, Henrik Ottosson
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-wh442-v4
 
Category: Materials Science
,
Working Paper
, Title:

Atomistic insights into the pre-nucleation phase of Zeolitic Imidazolate Frameworks growth

, Authors: Salvador R G Balestra, Bruno Martínez-Haya, Norge Cruz-Hernández, Dewi W. Lewis, Scott M. Woodley, Rocío Semino, Guillaume Maurin, A. Rabdel Ruiz-Salvador, Said Hamad
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-g1trc-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Topological Analysis of Molecular Dynamics Simulations using the Euler Characteristic

, Authors: Alexander Smith, Spencer Runde, Alex Chew, Atharva Kelkar, Utkarsh Maheshwari, Reid Van Lehn, Victor Zavala
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-6w101-v2
 
Category: Catalysis
,
Working Paper
, Title:

Site-selective Chlorination of Pyrrolic Heterocycles by Flavin Dependent Enzyme PrnC

, Authors: Guangrong Peh, Terence Tay, Lee Ling Tan, Elaine Tiong, Yi Ling Goh, Suming Ye, Fu Lin, Cheryl Jia Xin Tan, Yong Zi Tan, Joel Wong, Huimin Zhao, Fong Tian Wong, Ee Lui Ang, Yee Hwee Lim
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-t1mrn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Chemical Data Generation as Fill-In for Reliability Enhancement of Machine-Learning Reaction and Retrosynthesis Planning

, Authors: Alessandra Toniato, Jan Unsleber, Alain Vaucher, Thomas Weymuth, Daniel Probst, Teodoro Laino, Markus Reiher
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-gd0q9
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Synthesis and Characterization of Post-β-Carbon-Elimination Organopalladium Complexes

, Authors: Taeho Kang, Yue Fu, Rei Matsuura, Anna Liu, Tanner Jankins, Arnold Rheingold, Jake Bailey, Milan Gembicky, Peng Liu, Keary Engle
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-8wbgn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Strategies for developing flavonoids with multiple reactivities against pathological features in Alzheimer’s disease

, Authors: Seongmin Park, Mingeun Kim, Yuxi Lin, Mannkyu Hong, Geewoo Nam, Adam Mieczkowski, Young-Ho Lee, Mi Hee Lim
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-2pclz
 
Category: Chemical Education
,
Working Paper
, Title:

Dissecting the polymorphism of chemical potential numerically and analytically

, Authors: Yingbin Ge
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-b80f6
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mechano-Stimulus and Environment Dependent Circularly Polar-ized TADF in Chiral Copper(I) Complexes and their Application in OLEDs

, Authors: André M. T. Muthig, Ondrej Mrozek, Thomas Ferschke, Maximilian Rödel, Björn Ewald, Julia Kuhnt, Carsten Lenczyk, Jens Pflaum, Andreas Steffen
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-mffbp
 
Category: Catalysis
,
Working Paper
, Title:

Revisiting electrocatalytic oxygen evolution reaction microkinetics from a mathematical viewpoint: implicit rate expression, ambiguous rate constant, and confusing overpotentials

, Authors: Miao Wang, Hui Kong, Jian Wang
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-9902f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric [3,3]-Sigmatropic Rearrangement of Sulfoniums for the Synthesis of Quaternary Center-Containing Polycyclic Molecules: Application to the Total Synthesis of Myrmenaphthol A

, Authors: Weiping ZHOU, Arnaud Voituriez
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-qkrrh
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis of gem-diboromethyl substituted bicyclo[1.1.1]pentanes and their application in palladium-catalysed cross couplings

, Authors: Xiaoshen Ma, Yuan Jiang
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-96vc8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Nanoclusters and Nanoalloys of Group 13 elements B, Al, and Ga: Benchmark, structure, and property analysis

, Authors: Maya Khatun, Pratik Sarkar, Sunanda Panda, Lazumla T Sherpa, Anakuthil Anoop
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-rrrpn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

WaterKit: thermodynamic profiling of protein hydration sites

, Authors: Jerome Eberhardt, Stefano Forli
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-grlsr
 
Category: Nanoscience
,
Working Paper
, Title:

A Polyvalent Nano-Lectin Potently Neutralizes SARS-CoV-2 by Targeting Glycans on the Viral Spike Protein

, Authors: Darshita Budhadev, James Hooper, Cheila Rocha, Inga Nehlmeier, Amy Madeleine Kempf, Markus Hoffmann, Nadine Krüger, Dejian Zhou, Stefan Pöhlmann, Yuan Guo
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-85dz9
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Illuminating the Human Metabolome: Selective Detection of Multiple Metabolites in Unaltered Biofluids via Hyperpolarisation-Enhanced NMR Spectroscopy

, Authors: Lars Kuhn, Stefan Weber, Joachim Bargon, Teodor Parella, Míriam Pérez-Trujillo
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-7x7f7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Hydrolysis-resistant ester-based linkers enable ABS probe development for NIR bioluminescent imaging of hypoxia

, Authors: Anuj Yadav, Zhenxiang Zhao, Yourong Weng, Sarah Gardner, Catharine Brady, Oliver Pichardo Peguero, Jefferson Chan
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-f8720
 
Category: Organometallic Chemistry
,
Review
, Title:

On the Realties of Base Metal Catalysis: An Overview

, Authors: Marissa Clapson, Connor Durfy, Devon Facchinato, Marcus Drover
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-79ld5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Digitizing Chemical Discovery with a Bayesian Explorer for Interpreting Reactivity Data

, Authors: Leroy Cronin, S. Hessam Mehr, Dario Caramelli
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-t5qqx
 
Category: Catalysis
,
Working Paper
, Title:

The Formal Cross-Coupling of Amines and Carboxylic Acids to Form sp3–sp2 Carbon–Carbon Bonds

, Authors: James L. Douthwaite, Ruheng Zhao, Eunjae Shim, Babak Mahjour, Paul Zimmerman, TIMOTHY CERNAK
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-mtlwb
 
Category: Materials Science
,
Working Paper
, Title:

The Crucial Role of Solvation Forces in the Steric Stabilization of Nanoplatelets

, Authors: Nanning Petersen, Martin Girard, Andreas Riedinger, Omar Valsson
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-mw1cs-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Thermoresponse of Odd-Even Effect in Self-Assembled Monolayers

, Authors: Sohyun Park, Eunchan Kim, Youngjin Choi, Jiung Jang, Kyungwon Kwak, Minhaeng Cho, Hyo Jae Yoon
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-gmnhz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An Air- and Moisture-stable Zinc(II) Carbene Dithiolate Dimer Showing Fast TADF and Dexter Energy Transfer Catalysis

, Authors: Ondřej Mrózek, Mousree Mitra, Benjamin Hupp, Andrey Belyaev, Nora Lüdtke, Dorothee Wagner, Cui Wang, Oliver Wenger, Christel M. Marian, Andreas Steffen
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-j0rbs
 
Category: Physical Chemistry
,
Working Paper
, Title:

Phosphine reactivity and its implications for pyrolysis experiments and astrochemistry

, Authors: Leonardo Baptista, Amaury de Almeida
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-sb307
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ligand-Enabled Pd(II)-Catalyzed Enantioselective β-C(sp3)-H Arylation of Aliphatic Tertiary Amides

, Authors: Chen-Hui Yuan, Xiao-Xia Wang, Lei Jiao
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-14j64
 
Category: Organic Chemistry
,
Working Paper
, Title:

Inherently Chiral Calixarenes from Catalytic Enantioselective Transannular Arene-Arene Cross-Coupling Reaction

, Authors: Xin Zhang, Shuo Tong, Jieping Zhu, Mei-Xiang Wang
Posted
Nov 01, 2022
10.26434/chemrxiv-2022-cdz8g
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Soft Potato: an open source electrochemical simulator and toolkit

, Authors: Oliver Rodríguez
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-4bs3w
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

Critical review on uranium and arsenic content and their chemical mobilization in the groundwater: A case study of the Malwa region Punjab, India

, Authors: vajinder kumar, Sandip Saha, Avneesh Kumar, Arnab Maity, Tirtha Mukherjee, Atul Kumar
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-ppf2d-v2
 
Category: Nanoscience
,
Review
, Title:

Mechanics of Dynamic and Deformable DNA Nanostructures

, Authors: Ruixin Li, Anirudh Madhvacharyula, Yancheng Du, Harshith Adepu, Jong Hyun Choi
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-sk07v
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Microfluidic quantum sensing platform for lab-on-a-chip applications

, Authors: Robin Derek Allert, Fleming Bruckmaier, Nick Ruben Neuling, Fabian Alexander Freire-Moschovitis, Kristina Song Liu, Claudia Schrepel, Philip Schätzle, Peter Knittel, Martin Hermans, Dominik Benjamin Bucher
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-kv9g4-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Oxidation state dependent conjugation controls electrocatalytic activity in a two-dimensional di-copper metal-organic framework

, Authors: Anna Maria Dominic, Zhiyong Wang, Agnieszka Kuc, Petko Petkov, Khoa Hoang Ly, Thi Lam Huong Pham, Martin Kutzschbach, Yuanyuan Cao, Julien Bachmann, Xinliang Feng, Renhao Dong, Inez Weidinger
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-x1d2t
 
Category: Physical Chemistry
,
Working Paper
, Title:

Femtosecond extreme ultraviolet spectroscopy of an iridium photocatalyst reveals oxidation state and ligand field specific dynamics

, Authors: Clare Leahy, Josh Vura-Weis
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-0gnmb-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Unique Spin Crossover Pathways Differentiated by Scan Rate in a New Dinuclear Fe(II) Triple Helicate: Mechanistic Deductions Enabled by Synchrotron Radiation Studies

, Authors: Matthew J. Wallis, Alexander R. Craze, Hikaru Zenno, Ryuya Tokunaga, Takahiro Taira, Hyunsung Min, Mohan M. Bhadbhade, Saroj Kumar Bhattacharyya, Ruoming Tian, Anne M. Rich, Shinya Hayami, Jack K. Clegg, Christopher E. Marjo, Leonard F. Lindoy, Feng Li
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-4hw9h-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Deciphering O-glycoprotease substrate preferences with O-Pair Search

, Authors: Nicholas M. Riley, Carolyn R. Bertozzi
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-pxnv9-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

13C and 15N NMR Detection of Metabolites via Relayed Hyperpolarization at 1 T and 1.4 T

, Authors: Seyma Alcicek, Erik Van Dyke, Jingyan Xu, Szymon Pustelny, Danila Barskiy
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-vzr8f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Utilizing Biocatalysis and an Unprecedented Sulfolane-mediated Reductive Acetal Opening to Access Nemtabrutinib from Cyrene

, Authors: Nadine Kuhl, Ben W. H. Turnbull, Yining Ji, Reed T. Larson, Michael Shevlin, Christopher K. Prier, Cheol K. Chung, Richard Desmond, Erik Guetschow, Cyndi Qixin He, Tetsuji Itoh, Jeffrey T. Kuethe, Justin A. Newman, Mikhail Reibarkh, Nelo R. Rivera, Gao Shang, Zhixun Wang, Daniel Zewge, David A. Thaisrivongs
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-k380x
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Screening Unknown Novel Psychoactive Substances Using GC-MS Based Machine Learning

, Authors: Swee Liang Wong, Justin Tan, Li Teng Ng, Jonathan Pan
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-6pv54-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Beam damage in operando X-ray diffraction studies of Li-ion batteries

, Authors: Christian Kolle Christensen, Martin Aaskov Karlsen, Andreas Østergaard Drejer, Bettina Pilgaard Andersen, Christian Lund Jakobsen, Morten Johansen, Daniel Risskov Sørensen, Innokenty Kantor, Mads Ry Vogel Jørgensen, Dorthe Bomholdt Ravnsbæk
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-r1f7k
 
Category: Energy
,
Working Paper
, Title:

Electrolytes for Aluminum Ion Batteries: A Molecular Dynamics Study

, Authors: Maryam Kosar, S. Maryamdokht Taimoory, Owen Diesenhaus, John Trant
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-fz69r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Molecular dynamics simulations of asphaltene aggregation: machine learning identification of representative molecules, polydispersity and inhibitor performance

, Authors: Rémi Pétuya, Abhishek Punase, Emanuele Bosoni, Antonio Pedro de Oliveira Filho, Juan Sarria, Nirumpam Purkayastha, Jonathan Wylde, Stephan Mohr
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-1hl4l
 
Category: Materials Chemistry
,
Working Paper
, Title:

Customizable metal-phenolic supraparticles based on rationally designed building blocks

, Authors: Yajing Zhang, Jin Wang, Yunxiang He, Jiezhou Pan, Xue Liao, Xin Jin, Jiaojiao Shang, Guidong Gong, Joseph J Richardson, Junling Guo
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-23tgm
 
Category: Polymer Science
,
Working Paper
, Title:

Effects of artificial weathering in NR/SBR elastomer blends

, Authors: Akshay Karekar, Carsten Schicktanz, Muhammad Tariq, Katja Oßwald, Katrin Reincke, Valentin Cepus, Beate Langer, Kay Saalwächter
Posted
Nov 02, 2022
10.26434/chemrxiv-2022-43d4b
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Purification-Free Method for the Synthesis of Thiazolium Salts Using P2S5-Py2 Complex or P4S10

, Authors: Tianqi Ji, Venkata Krishna Rao Garapati, Michel Gravel
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-9r8hl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Balsa: A Compact Line Notation Based on SMILES

, Authors: Richard Apodaca
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-01ltp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A FOXC2 inhibitor, MC-1-F2, as a therapeutic candidate for targeting EMT in castration-resistant prostate cancer

, Authors: Maria Castaneda, Liandra Rodriguez, Jihyun Oh, Hanna Suh, Jiyong Lee
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-3wg9m
 
Category: Materials Chemistry
,
Working Paper
, Title:

Frenkel Excitons in Vacancy-ordered Titanium Halide Perovskites (Cs₂TiX₆)

, Authors: Seán R. Kavanagh, Christopher N. Savory, Shanti M. Liga, Gerasimos Konstantatos, Aron Walsh, David O. Scanlon
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-0zg7r-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of homo-metallic heavier analogues of cyclobutene and the cyclobutadiene dianion

, Authors: Xiongfei Zheng, Agamemnon Crumpton, Andrey Protchenko, Mathias Ellwanger, Andreas Heilmann, Simon Aldridge
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-4nq1v
 
Category: Materials Chemistry
,
Working Paper
, Title:

Investigating Solvent-Induced Aggregation in Edge-functionalized Layered Silicate Clays via All-atom Molecular Dynamics Simulations

, Authors: Eric Hill
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-2spqk
 
Category: Catalysis
,
Working Paper
, Title:

Inadequacy of Continuum Solvation for Polar Reactions: Predicting the Mechanism of Carbonyl–Olefin Metathesis

, Authors: Corinna Schindler, Eugene Kwan, Hannah Vonesh, Corin Wagen, Spencer McMinn, Joshua Thedford
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-nnp81
 
Category: Catalysis
,
Working Paper
, Title:

Direct air capture and conversion of carbon dioxide into cyclic carbonates with basic ionic liquids

, Authors: Marcileia Zanatta, Eduardo García-Verdugo, Victor Sans
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-77kjh
 
Category: Energy
,
Working Paper
, Title:

An Investigation of Synthesis, Electrochemistry and Thermal Stability of Ball-milled Si-based Alloy Anodes in Lithium-ion Batteries

, Authors: Xingyu_Polyu Zhang, Luqi Wang, Tianye Zheng, Kwok-ho Lam
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-rqmcz-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Stability and Metastability of Liquid water in a Machine-learned Coarse-grained Model with Short-range Interactions

, Authors: Debdas Dhabal, Subramanian Sankaranarayanan, Valeria Molinero
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-2ft33-v2
 
Category: Energy
,
Working Paper
, Title:

Nanoimaging of solid solution domains during phase transitions inside LiNi0.5Mn1.5O4

, Authors: Isaac Martens, Nikita Vostrov, Marta Mirolo, Steven Leake, Edoardo Zatterin, Xiaobo Zhu, Lianzhou Wang, Jakub Drnec, Marie-Ingrid Richard, Tobias Schulli
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-lkzbj
 
Category: Energy
,
Working Paper
, Title:

Nanostructural Organization in a Biredox Ionic Liquid

, Authors: Roxanne Berthin, Alessandra Serva, Olivier Fontaine, Mathieu Salanne
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-pgjgv
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Testing the Efficacy of the ‘Corsi-Rosenthal’ Box Fan Filter in an Active Classroom Environment

, Authors: William Gasparrini, Sharmin Akter, Britney Russell, Fayekah Assanah, Doug Brugge, Michelle Cole, Marina Creed, Sarah Laskowski, Angela Starkweather, Kristina Wagstrom
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-77x33
 
Category: Physical Chemistry
,
Working Paper
, Title:

Algorithmic graph theory, reinforcement learning and game theory in MD simulations: from 3D-structures to topological 2D-MolGraphs and backwards

, Authors: Sana Bougueroua, Marie Bricage, Ylène Aboulfath, Dominique Barth, Marie-Pierre Gaigeot
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-rf742
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electric Potential Distribution Inside the Electrolyte During High Voltage Electrolysis

, Authors: Lukas Forschner, Evelyn Artmann, Timo Jacob, Albert Kilian Engstfeld
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-nw4sp
 
Category: Organic Chemistry
,
Working Paper
, Title:

NMR in operando Monitoring of Mechanochemically Accelerated Sublimations

, Authors: Carsten Bolm, Francesco Puccetti, Sanel Suljić, Torsten Rinesch
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-wv6gc
 
Category: Materials Science
,
Working Paper
, Title:

Charge-Neutralized Colloids for Waterborne High-Energy Dielectrics

, Authors: Junjin Che, Cécile Zakri, Isabelle Ly, Wilfrid Neri, Eric Laurichesse, Jean-Paul Chapel, Philippe Poulin, Jinkai Yuan
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-f8gp8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Chromatographic phospholipid trapping for automated H/D exchange mass spectrometry analysis of membrane protein-lipid assemblies

, Authors: Dietmar Hammerschmid, Valeria Calvaresi, Chloe Bailey, Benjamin Russell Lewis, Argyris Politis, Mike Morris, Laetitia Denbigh, Malcolm Anderson, Eamonn Reading
Posted
Nov 03, 2022
10.26434/chemrxiv-2022-8j01g
 
Category: Physical Chemistry
,
Working Paper
, Title:

On the Fresnel Factor Correction of Sum-Frequency Generation Spectra of Interfacial Water

, Authors: Kuo-Yang Chiang, Xiaoqing Yu, Chun-Chieh Yu, Mischa Bonn, Yuki Nagata
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-hvvts
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Anion Redox as a Means to Derive Layered Manganese Oxychalcogenides with Exotic Intergrowth Structures

, Authors: Shunsuke Sasaki, Souvik Giri, Simon Cassidy, Sunita Dey, Maria Batuk, Daphne Vandemeulebroucke, Giannantonio Cibin, Ronald I. Smith, Phil Holdship, Clare Grey, Joke Hadermann, Simon Clarke
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-l9k0f
 
Category: Polymer Science
,
Working Paper
, Title:

Autonomous Soft Robots Empowered by Chemical Reaction Networks

, Authors: Giorgio Fusi, Daniele Del Guidice, Oliver Skarsetz, Stefano Di Stefano, Andreas Walther
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-c1rpp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Water soluble chromenylium dyes for shortwave infrared imaging in mice

, Authors: Shang Jia, Eric Lin, Irene Lim, Emily Mobley, Lei Guo, Ellen Sletten
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-h8rjb
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Emerging concepts in carbon dioxide storage

, Authors: Hanna Breunig, Fabian Rosner, Tae Lim, Peng Peng
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-ksh0g
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Collaborative assessment of molecular geometries and energies from the Open Force Field

, Authors: Lorenzo D'Amore, David Hahn, David Dotson, Joshua Horton, Jamshed Anwar, Ian Craig, Thomas Fox, Alberto Gobbi, Sirish Kaushik Lakkaraju, Xavier Lucas, Katharina Meier, David Mobley, Arjun Narayanan, Christina Schindler, William Swope, Pieter in 't Veld, Jeffrey Wagner, Bai Xue, Gary Tresadern
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-hq0vq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Simulations Explain the Swelling Behavior of Hydrogels with Alternating Neutral and Weakly Acidic Blocks

, Authors: David Beyer, Peter Košovan, Christian Holm
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-0dknf-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Asymmetric Access to Boryl-Substituted Vicinal Aminoalcohols through Cu-Catalyzed Reductive Coupling

, Authors: Samantha Gargaro, Joshua Sieber
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-lmkp8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Multiple Routes to Bicontinuous Cubic Liquid Crystal Phases Discovered by High-Throughput Self-Assembly Screening of Multi-Tail Lipidoids

, Authors: James Jennings, Georg Pabst
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-q6pqt-v2
 
Category: Materials Science
,
Working Paper
, Title:

Interfacial Engineering of Fluoropolymers Towards Higher Piezoelectric, Ferroelectric, and Dielectric Performance for Sensing and Energy Harvesting Applications

, Authors: Hamed Abdolmaleki, Astri Bjørnetun Haugen, Kristian Birk Buhl, Kim Daasbjerg, Shweta Agarwala
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-lk587-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Machine Learning Potentials for Metal-Organic Frameworks using an Incremental Learning Approach

, Authors: Sander Vandenhaute, Maarten Cools-Ceuppens, Simon DeKeyser, Toon Verstraelen, Veronique Van Speybroeck
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-n1g60
 
Category: Polymer Science
,
Working Paper
, Title:

Concentration-dependent characteristics of a complex coacervate

, Authors: Hongwei Li, Lionel Porcar, Ahmed Bentaleb, Christophe Schatz, Jean-Paul Chapel
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-f362k
 
Category: Nanoscience
,
Working Paper
, Title:

BIOSYNTHESIS AND SPECTROSCOPIC CHARACTERIZATION OF COPPER NANOPARTICLES USING MANGIFERA INDICA AQUEOUS LEAF EXTRACT

, Authors: Balka Chitwas, Precious Ebereonwu, Solomon Mamuru, Japhet Gongden
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-7v0bn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin Crossover Complexes

, Authors: Sabyasachi Roy Chowdhury, Ngan Nguyen, Bess Vlaisavljevich
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-5gkr7
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Simultaneous N-deglycosylation and digestion of complex samples on S-Traps enables efficient glycosite hypothesis generation

, Authors: Christine DeRosa, Simon Weaver, Chien-Wei Wang, Naviya Schuster-Little, Rebecca Whelan
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-vx8w8
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereodivergent, Multicomponent Metal-Catalyzed Couplings Generating Three Stereocenters: Combining Enantioselective Rh-Catalyzed Conjugate Addition and Ir-Catalyzed Allylic Alkylation

, Authors: Qiqige Qiqige, Rylan Lundgren, Duanyang Kong
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-nr1k3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Tuning Ether Motifs in Polymer Membranes for CO2 Separation

, Authors: Yasemin Basdogan, Zhen-Gang Wang
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-4ml8d
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond

, Authors: James Shee, John Weber, David Reichman, Richard Friesner, Shiwei Zhang
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-cw19h
 
Category: Materials Science
,
Working Paper
, Title:

Machine Learning of Atomic Dynamics and Statistical Surface Identities in Gold Nanoparticles

, Authors: Daniele Rapetti, Massimo Delle Piane, Matteo Cioni, Daniela Polino, Riccardo Ferrando, Giovanni M. Pavan
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-7wfm9-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Distal Mutations in the Beta-clamp of DNA Polymerase III* Disrupt DNA Orientation and Affect Exonuclease Activity

, Authors: Madison B Berger, G. Andrés Cisneros
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-zmnmz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Mediating Photochemical Reaction Rates at Lewis Acidic Lanthanides by Selective Energy Loss to 4f-Electron States

, Authors: Kevin Ruoff, Melissa Gish, Ellen Song, Iskander Douair, Mark Steger, Justin Johnson, Patrick Carroll, Michael Gau, Christopher Chang, Ross Larsen, Andrew Ferguson, Eric Schelter
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-wfxm6
 
Category: Polymer Science
,
Working Paper
, Title:

Machine-Learning Based Prediction of Kinetic Rate Coefficients in Radical Polymerization

, Authors: Emma Van de Reydt, Noam Maron, James Saunderson, Mario Boley, Tanja Junkers
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-v5nz8
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Advances in understanding the phosphate binding in soil: A Computational Chemistry perspective

, Authors: Ashour A. Ahmed, Peter Leinweber, Oliver Kühn
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-lq2j3
 
Category: Catalysis
,
Working Paper
, Title:

Carboxysome-inspired electrocatalysis using enzymes for the reduction of CO2 at low concentrations

, Authors: Samuel Cobb, Azim Dharani, Ana Rita Oliveira, Ines Pereira, Erwin Reisner
Posted
Nov 04, 2022
10.26434/chemrxiv-2022-l9vp2
 
Category: Energy
,
Working Paper
, Title:

Unlocking the High Capacity and Stability of Aluminum Anodes for Lithium-Ion Batteries through Strategic Thermal Control

, Authors: Tianye Zheng, Jia Zhang, Wei Jin, Steven Boles
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-3v23q
 
Category: Catalysis
,
Review
, Title:

High-Throughput Experimentation as an accessible technology for academic organic chemists in Europe and beyond.

, Authors: Xisco Caldentey, Eugénie Romero
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-wf3kf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Comprehensive lipidome of human plasma using minimal sample manipulation by liquid chromatography coupled with mass spectrometry

, Authors: Bebiana C. Sousa, Zulema Gonzalez-Klein, Diane Taylor, Greg West, Aveline Neo Huipeng, Michael J.O. Wakelam, Andrea F. Lopez-Clavijo
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-ffggp-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Identification of Novel MR1 Ligands Derived from Herbal Medicines by MR1-Presentation Reporter Screening and Their Structure-Activity Relationship

, Authors: Takuro Matsuoka, Akira Hattori, Shinya Oishi, Norihito Arichi, Hideaki Kakeya, Sho Yamasaki, Hiroaki Ohno, Shinsuke Inuki
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-jfddl
 
Category: Energy
,
Working Paper
, Title:

Ray trace modeling to characterize efficiency of unconventional luminescent solar concentrator geometries

, Authors: Shomik Verma, Daniel Farrell, Rachel Evans
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-tfsbn
 
Category: Catalysis
,
Working Paper
, Title:

Mild Divergent Semi-Reductive Transformations of Secondary and Tertiary Amides via Zirconocene Hydride Catalysis

, Authors: Rebecca Kehner, Ge Zhang, Liela Romero
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-3tdb7
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Planar Bismuth Triamides: A Tunable Platform for Main Group Lewis Acidity and Polymerization Catalysis

, Authors: Tyler Hannah, W. Michael McCarvell, Tamina Kirsch, Toren Hynes, Jacqueline Mayho, Karlee Bamford, Cyler Vos, Christopher Kozak, Tanner George, Jason Masuda, Saurabh Chitnis
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-w9qvx-v2
 
Category: Catalysis
,
Working Paper
, Title:

Nickel-Catalyzed Electrochemical Reductive Cross-Electrophile Coupling of Alkylpyridinium Salts and Aryl Halides

, Authors: Jiantao Fu, Windsor Lundy, Cameron Twitty, Jessica Sampson, Mary Watson, Dipannita Kalyani
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-69tc7-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Structural and Electronic Properties of Aqueous Transition−Metal−Substituted Polyoxotungstates

, Authors: Jake Thompson, Rebeca Gonzalez-Cabaleiro, Laia Vilà-Nadal
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-mr2mr
 
Category: Materials Science
,
Working Paper
, Title:

4D Printed Programmable Shape-morphing Hydrogels as Intraoperative Self-folding Nerve Conduits for Sutureless Neurorrhaphy

, Authors: Akshat Joshi, Saswat Choudhury, Vageesh Baghel, Souvik Ghosh, Sumeet Gupta, Debrupa Lahiri, G Ananthasuresh, Kaushik Chatterjee
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-gn5sp
 
Category: Organic Chemistry
,
Working Paper
, Title:

Light-driven reductive cleavage of sulfonamides promoted by thiourea organophotosensitizers

, Authors: Jules Brom, Antoine Maruani, Laurent Micouin, Erica Benedetti
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-jvdqw
 
Category: Physical Chemistry
,
Working Paper
, Title:

Unusual Confinement-Induced Basicity and Proton-Mediated CH Activity of an Adipic Acid-Ammonium Cluster

, Authors: John Kreinbihl, Nicoline Frederiks, Kathleen Nickson, Emily Racow, Melanie Chiu, Christopher Johnson
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-xqj08-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Spirocyclic 1,2-Diamines by Dearomatising Intramolecular Diamination of Phenols

, Authors: Anthony Aimon, Mark Dow, Abigail Hanby, Ephraim Okolo, Christopher Pask, Adam Nelson, Stephen Marsden
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-q2r14
 
Category: Nanoscience
,
Working Paper
, Title:

The internal structure of the velvet worm projectile slime: A small-angle scattering study

, Authors: Alexander Baer, Ingo Hoffmann, Najet Mahmoudi, Alexandre Poulhazan, Matthew J. Harrington, Georg Mayer, Stephan Schmidt, Emanuel Schneck
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-qggs2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A Taguchi Design of Experiments Approach for Untargeted Metabolomics Sample Preparation Optimization

, Authors: Brianna M. Garcia, Goncalo J. Gouveia, Amanda O. Shaver, Ricardo M. Borges, I. Jonathan Amster, Arthur S. Edison, Franklin E. Leach III
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-znvj7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Systematic study of triazolyl sterols for the development of new drugs against parasitic Neglected Tropical Diseases.

, Authors: Exequiel Porta, María Sol Ballari, Shane Wilkinson, Guoyi Ma, Babu Tekwani, Guillermo Labadie
Posted
Nov 07, 2022
10.26434/chemrxiv-2021-q0q9v-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

The copper-assisted dissolution of magnetite in hydrazine-based inorganic solution

, Authors: Ayantika Banerjee, Wangkyu Choi, Byung-Seon Choi, Seon-Byeong Kim
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-fcqp7
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predictive stochastic analysis of massive filter-based electrochemical reaction networks

, Authors: Daniel Barter, Evan Walter Clark Spotte-Smith, Nikita S. Redkar, Aniruddh Khanwale, Shyam Dwaraknath, Kristin A. Persson, Samuel M. Blau
Posted
Nov 07, 2022
10.26434/chemrxiv-2021-c2gp3-v4
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling Catalyzed Reactions on Metal-Doped Amorphous Silicates: The Case of Niobium-Catalyzed Ethylene Epoxidation

, Authors: Kaihua Zhang, Marco Caricato
Posted
Nov 07, 2022
10.26434/chemrxiv-2022-xgxs8
 
Category: Materials Science
,
Working Paper
, Title:

4D Printed Biocompatible Magnetic Composite for Minimally Invasive Deployable Structures

, Authors: Saswat Choudhury, Akshat Joshi, Debayan Dasgupta, Ambarish Ghosh, Sonal Asthana, Kaushik Chatterjee
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-dv25j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Critical assessment of synthetic accessibility scores in computer-assisted synthesis planning.

, Authors: Grzegorz Skoraczyński, Mateusz Kitlas, Błażej Miasojedow, Anna Gambin
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-q1rqv
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Potential Barrier Lowering Promotes Photocatalytic Nonoxidative Dehydrogenation of Anhydrous Methanol

, Authors: Kun Jia, Xuhui Wei, Yang Xu, Zhijian Wang, Jiazang Chen
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-21mb0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Investigating the Heaviest Halogen: Lessons Learned from Modeling the Electronic Structure of Astatine's Small Molecules

, Authors: Alexander Rusakov, Vincent Casetti, James MacLean, Adam Ayoub, Rain Fredericks, Jacob Adamski
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-k40s1-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Detection of Pyridine Derivatives by SABRE Hyperpolarization at Zero Field

, Authors: Piotr Put, Seyma Alcicek, Oksana Bondar, Łukasz Bodek, Simon Duckett, Szymon Pustelny
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-4ljh2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Tunnelling Effects in the Guanine-Thymine Wobble Misincorporation via Tautomerisation

, Authors: Louie Slocombe, Jim Al-Khalili, Marco Sacchi
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-ghjbk
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Perfluoro Cage Effect: A Search For Electron-Encapsulating Molecules

, Authors: Abhik Ghosh, Jeanet Conradie
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-j41sq
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Inkjet-printed flexible piezoelectric sensor for self-powered biomedical monitoring

, Authors: Hamed Abdolmaleki, Astri Bjørnetun Haugen, Shweta Agarwala
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-t3bwd
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Structural Evidence for Aromatic Heterocycle N–O Bond Activation via Oxidative Addition

, Authors: Michael Bogdos, Patrick Müller, Bill Morandi
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-3j39v
 
Category: Catalysis
,
Working Paper
, Title:

Active site imprinting on Ti oxocluster metal-organic framework for the photocatalytic hydrogen release from formic acid

, Authors: Alberto García-Baldoví, Raquel Del Angel, Georges Mouchaham, Shanping Liu, Dong Fan, Guillaume Maurin, Sergio Navalón, Christian Serre, Hermenegildo Garcia
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-18nrc-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Derivation and Implementation of the Optical Rotation Tensor for Chiral Crystals

, Authors: Ty Balduf, Marco Caricato
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-jd00z-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Lessons for Oral Bioavailability: How Conformationally Flexible Cyclic Peptides Enter and Cross Lipid Membranes

, Authors: Stephanie M. Linker, Christian Schellhaas, Anna S. Kamenik, Hans-Joerg Roth, Marianne Fouche, Stephane Rodde, Sereina Riniker
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-9b47d
 
Category: Physical Chemistry
,
Working Paper
, Title:

Tautomerisation Mechanisms in the Adenine-Thymine Nucleobase Pair During DNA Strand Separation

, Authors: Benjamin King, Max Winokan, Paul Stevenson, Jim Al-Khalili, Louie Slocombe, Marco Sacchi
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-lzzsp
 
Category: Catalysis
,
Working Paper
, Title:

How to Enhance the Efficiency of Breslow Intermediates for SET Catalysis

, Authors: Florian F. Mulks, Mohand Melaimi, Xiaoyu Yan, Mu-Hyun Baik, Guy Bertrand
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-ms154
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Disturbance of Intermolecular Forces: Eutectics as a New Tool for the Preparation of Vapor-Phase Deposition Precursors

, Authors: Michael Land, Katherine Robertson, Jason Clyburne, Seán Barry
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-g0bg9
 
Category: Organic Chemistry
,
Working Paper
, Title:

The hydrothiolation of TIPS-CΞC-SF5 – Charting the chemical space of beta-SF5 vinyl sulfides

, Authors: Hannes Kucher, Jonas Oliver Wenzel, David Rombach
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-01jhn
 
Category: Catalysis
,
Working Paper
, Title:

Catalytic C–H Alumination of Thiophenes: DFT Predictions and Experimental Verification

, Authors: Linxing Zhang, Siim Kaukver, Jacob McMullen, Andrew White, Mark Crimmin
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-f7mgh
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Contribution of Hyperconjugation and Inductive Effects to the Pseudo-Anomeric Effect in 4-Substituted Methoxycyclohexanes

, Authors: Bruno Piscelli, David O'Hagan, Rodrigo Cormanich
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-2wq2c
 
Category: Organic Chemistry
,
Working Paper
, Title:

Cationic Rhodium(I) Tetrafluoroborate-Catalyzed         Intramolecular Carbofluorination of Alkenes           via the Activation of a Carbon–Fluorine Bond in Acyl Fluorides

, Authors: Tomoki Yoshida, Masaya Ohta, Takuya Kodama, Mamoru Tobisu
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-2rrsc
 
Category: Organic Chemistry
,
Working Paper
, Title:

"N2O2" Metal-azaDIPY complexes: a new class of NIR-fluorophores

, Authors: Amélie Godard, Laura Abad Galan, Jean Rouillon, Shaymaa Al Shehimy, Wassima Tajani, Charlotte Cave, Raluca Malacea-Kabbara, Yoann Rousselin, Pierre Le Gendre, Arnaud Fihey, Mohamed Bendellaa, Benoit Busser, Lucie Sancey, Boris Le Guennic, Christophe Bucher, Olivier Maury, Christine Goze, Ewen Bodio
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-j15lg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

High sensitivity near-infrared imaging of fluorescent nanosensors

, Authors: Julia Ackermann, Jan Stegemann, Tim Smola, Eline Reger, Sebastian Jung, Anne Schmitz, Svenja Herbertz, Luise Erpenbeck, Karsten Seidl, Sebastian Kruss
Posted
Nov 08, 2022
10.26434/chemrxiv-2022-2s9v6
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Quantitative and Repetitive Control of Subcellular Protein–Protein Interaction Using a Photochromic Dimerizer

, Authors: Takato Mashita, Toshiyuki Kowada, Hayashi Yamamoto, Satoshi Hamaguchi, Toshitaka Matsui, Shin Mizukami
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-7vq8s-v2
 
Category: Catalysis
,
Working Paper
, Title:

Wet chemical fabricating of 3D printed electrodes for overall water splitting

, Authors: Si Liu, Dandan Gao, Joachim Bansmann, Yupeng Zhao, Adam Clark, Johannes Biskupek, Ute Kaiser, Rongji Liu, Carsten Streb
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-fp5g4
 
Category: Catalysis
,
Working Paper
, Title:

Ethanol Dehydrogenation over Copper-Silica Catalysts: From Atomic Distribution to 15 nm Large Particles

, Authors: Tomas Pokorny, Vit Vykoukal, Petr Machac, Zdenek Moravec, Nicola Scotti, Pavla Roupcova, Ales Styskalik
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-rjb5h
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Binding of exogenous cyanide reveals new active-site states in [FeFe] hydrogenases

, Authors: Maria Alessandra Martini, Konstantin Bikbaev, Yunjie Pang, Christian Lorent, Charlotte Wiemann, Nina Breuer, Ingo Zebger, Serena DeBeer, Ingrid Span, Ragnar Bjornsson, James A. Birrell, Patricia Rodriguez Macia
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-kspbc
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring the effects of wetting and free fatty acid deposition on an atomistic hair fiber surface model incorporating Keratin Associated Protein 5-1

, Authors: Jeffrey Sanders, Benjamin J Coscia, Alexandr Fonari, Mayank Misra, Paulo G Mileo, David J Giesen, Andrea R Browning, Mathew D Halls
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-jslsp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Near-Infrared Photoredox Catalyzed Tryptophan Functionalization for Peptide Stapling and Protein Labeling in Complex Tissue Environments

, Authors: Keun Ah Ryu, Tamara Reyes-Robles, Thomas P. Wyche, Tyler J. Bechtel, Jayde M. Bertoch, Jin Zhuang, Christopher May, Sharon Wilhelm, Ishtiaque Quasem, Annika Yau, Sampat Ingale, Andrew Szendrey, Margaret Duich, Rob C. Oslund, Olugbeminiyi O. Fadeyi
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-dj8mv
 
Category: Organic Chemistry
,
Working Paper
, Title:

A broadly applicable Diels-Alder based Synthesis of Ketamine related Arylcyclohexylamines

, Authors: Sherif El Sheikh, Henrik Weber, Lana Kortenbrede, Nils Drouvé
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-xf1l9
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Scrutinizing Formally NiIV Centers through the Lenses of Core Spectroscopy, Molecular Orbital Theory, and Valence Bond Theory

, Authors: Ida DiMucci, Charles Titus, Dennis Nordlund, James Bour, Eugene Chong, Mikhail Kosobokov, Caleb Martin, Noel Nebra, David Vicic, Sam Yruegas, Samantha MacMillan, Jason Shearer, Kyle Lancaster
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-z7tc5-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dipolar field effects in a solid-state NMR maser pumped by Dynamic Nuclear Polarization

, Authors: Daniel Abergel, Vineeth Francis Thalakottoor Jose Chacko
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-3wxh7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Water harvesting by thermoresponsive ionic liquids: A molecular dynamics study of the water absorption kinetics and of the role of nanostructuring

, Authors: Nancy C. Forero-Martinez, Robinson Cortes-Huerto, Lainey Ward, Pietro Ballone
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-f9tl0-v2
 
Category: Catalysis
,
Working Paper
, Title:

Elucidating electrochemical nitrate and nitrite reduction over atomically-dispersed transition metal sites

, Authors: Eamonn Murphy, Yuanchao Liu, Ivana Matanovic, Ying Huang, Alvin Ly, Shengyuan Guo, Wenjie Zang, Xingxu Yan, Andrea Martini, Janis Timoshenko, Beatriz Roldán Cuenya, Iryna V. Zenyuk, Xiaoqing Pan, Erik D. Spoerke, Plamen Atanassov
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-xhfjc
 
Category: Catalysis
,
Working Paper
, Title:

Enabling pure CO2 reduction on Ni-YSZ electrodes: Operando studies indicate an oxide-mediated mechanism

, Authors: Vipin Kamboj, Soham Raychowdhury, Chinmoy Ranjan
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-1nntq
 
Category: Organic Chemistry
,
Working Paper
, Title:

Generality-Oriented Optimization of Enantioselective Aminoxyl Radical Catalysis

, Authors: Jonas Rein, Soren Rozema, Olivia Langner, Samson Zacate, Melissa Hardy, Juno Siu, Brandon Mercado, Matthew Sigman, Scott Miller, Song Lin
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-8cd9w-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Deep Learning Metal Complex Properties with Natural Quantum Graphs

, Authors: Hannes Kneiding, Ruslan Lukin, Lucas Lang, Simen Reine, Thomas Bondo Pedersen, Riccardo De Bin, David Balcells
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-fd43k-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Anharmonic and entropic stabilisation of cubic zirconia from first principles

, Authors: Kasper Tolborg, Aron Walsh
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-lkzm9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Surface Ligands Dictate the Mechanical Properties of Inorganic Nanomaterials

, Authors: Sarah Rehn, Theodor Gerrard-Anderson, Yu Chen, Peng Wang, Timothy Robertson, Thomas Senftle, Matthew Jones
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-7htvk
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Week-long operation of electrochemical aptamer sensors: New insights into self-assembled monolayer degradation mechanisms and solutions for stability in biofluid at body temperature

, Authors: Zach Watkins, Aleksandar Karajić, Thomas Young, Ryan White, Jason Heikenfeld
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-s1qj9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

THEORETICAL INVESTIGATION OF THE MOLECULAR PROPERTIES OF THE FLUOROANILINE AND FLUOROANISOLE ISOMERS

, Authors: Yavuz Ekincioğlu, Abdullah KEPCEOĞLU
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-vbtsh-v2
 
Category: Materials Science
,
Working Paper
, Title:

Invisible Bactericidal Coatings on Generic Surfaces through A Convenient Hand Spray

, Authors: Joey Andrew A. Valinton, Alfin Kurniawan, Ren-Huai Jhang, Christian R. Pangilinan, Che-Hsin Lee, Chun-Hu Chen
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-6jkg0-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Lithiation-Functionalisation of Triazoles Bearing Electron-Withdrawing N-Substituents: Challenges and Solutions

, Authors: Frances Bugden, Guy Clarkson, Mark Greenhalgh
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-qlch2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Shape-memory effect triggered by π-π interactions in a flexible terpyridine metal-organic framework

, Authors: Kornel Roztocki, Wiktoria Gromelska, Filip Formalik, Alessia Giordana, Luca Andreo, Ghodrat Mahmoudi, Volodymyr Bon, Stefan Kaskel, Leonard J. Barbour, Agnieszka Janiak, Emanuele Priola
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-f5h4m
 
Category: Catalysis
,
Working Paper
, Title:

Multi-enzyme co-immobilization on tri-heterofunctional supports

, Authors: Javier Santiago-Arcos, Susana Velasco-Lozano, Fernando López Gallego
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-0d7h2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Locating Guest Molecules inside Metal-Organic Framework Pores with a Multilevel Computational Approach

, Authors: Michelle Ernst, Tomasz Poręba, Lars Gnägi, Ganna Gryn'ova
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-93pst-v2
 
Category: Nanoscience
,
Working Paper
, Title:

Mechanism of plasmon-induced catalysis of thiols and the impact of reaction conditions

, Authors: Xiaobin Yao, Sadaf Ehtesabi, Christiane Höppener, Tanja Deckert-Gaudig, Henrik Schneidewind, Stephan Kupfer, Stefanie Gräfe, Volker Deckert
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-14kg2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Enamide-based diastereoselective synthesis of isoindolo[2,1-a]quinolin-11(5H)-ones with three contiguous stereogenic centers

, Authors: Miro Halaczkiewicz, Harald Kelm, Georg Manolikakes
Posted
Nov 09, 2022
10.26434/chemrxiv-2022-vh97c-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A radioiodinated rucaparib analogue as an Auger electron emitter for cancer therapy.

, Authors: Gianluca Destro, Zijiun Chen, Chung Ying Chang, Claudia Fraser, Gemma Dias, Michael Mosley, Florian Guibbal, Veronique Gouverneur, Bart Cornelissen
Posted
Nov 10, 2022
10.26434/chemrxiv-2022-rtc8h
 
Category: Materials Chemistry
,
Review
, Title:

Connecting the Dots for Fundamental Understanding of Structure-Photophysics-Property Relationships of COFs, MOFs, and Perovskites using a Multiparticle Holstein Formalism

, Authors: Raja Ghosh, Francesco Paesani
Posted
Nov 10, 2022
10.26434/chemrxiv-2022-9gtnm-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

On the Composition of LiNi0.5Mn1.5O4 Cathode Active Materials

, Authors: Pirmin Stüble, Valeriu Mereacre, Holger Geßwein, Joachim R. Binder
Posted
Nov 10, 2022
10.26434/chemrxiv-2022-1zln3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

1-Azathioxanthone Appended Europium(III) Complexes with Excita-tion at 405 nm: Consequences for Lanthanide Luminescence based Bioimaging on Commercial Microscopes

, Authors: Lea Gundorff Nielsen, Anne Kathrine Ravnsborg Hansen, Patrycja Stachelek, Robert Pal, Thomas Just Sørensen
Posted
Nov 10, 2022
10.26434/chemrxiv-2022-6043l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Brønsted Base-Catalyzed Domino Annulation of α-oxo-β, γ-Unsaturated Ketones and Malononitrile: Facile Access to Poly-substituted Tetrahydrocyclopenta[b]furanols

, Authors: JInyun Luo, Zenan Feng, Zhihua Cai, Guangfen Du, Jichang Liu, Bin Dai, Lin He
Posted
Nov 10, 2022
10.26434/chemrxiv-2022-rvbk0
 
Category: Catalysis
,
Working Paper
, Title:

Understanding Formation and Roles of Ni(II) Aryl Amido and Ni(III) Aryl Amido Intermediates in Ni-Catalyzed Electrochemical Aryl Amination Reactions

, Authors: Jian Luo, Michael Davenport, Chad Callister, Shelley Minteer, Daniel Ess, Tianbiao Liu
Posted
Nov 10, 2022
10.26434/chemrxiv-2022-bpzwt
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

NUPACK: Analysis and Design of Nucleic Acid Structures, Devices, and Systems

, Authors: Mark E. Fornace, Jining Huang, Cody T. Newman, Nicholas J. Porubsky, Marshall B. Pierce, Niles A. Pierce
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-xv98l
 
Category: Nanoscience
,
Working Paper
, Title:

Estimating the Number of Molecules in Molecular Junctions Merely Based on the Low Bias Tunneling Conductance at Variable Temperature

, Authors: Ioan Baldea
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-9pcpz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Scalable, Wasteless, and Energy-Efficient Diastereoselective Electrocatalytic Hydrogenation of Cyclic Ketones Using Proton-Exchange Membrane Reactor

, Authors: Yugo Shimizu, Atsushi Fukazawa, Tomohiro Suzuki, Junko N. Kondo, Naoki Shida, Mahito Atobe
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-mqbgv
 
Category: Materials Chemistry
,
Working Paper
, Title:

Affinity for Anions Developed in Charcoal by Acid Treatment

, Authors: Leonel Andrés Long, Pablo Maximiliano Arnal
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-x3lsc-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Stereoselective Boron-Masking of polyBorylated-Alkenes: An Access to Stereodefined polyMetalloid Alkenes

, Authors: Nadim Eghbarieh, Nicole Hanania, Ahmad Masarwa
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-9pxhn
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Distributive Nd-to-Yb Energy Transfer within Pure [YbNdYb] Heterometallic Molecules

, Authors: Olivier Roubeau, Nicholas S. Settineri, Yannick Guyot, François Riobé, Olivier Maury, Laura Abad Galán, Guillem Aromi, David Aguilà, Leoní A. Barrios, Annika Sickinger, Diamantoula Maniaki
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-cxq7c
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optode-based chemical imaging of laboratory burned soil reveals millimeter-scale heterogeneous biogeochemical responses

, Authors: Alexander S. Honeyman, Theresa Merl, John R. Spear, Klaus Koren
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-pp66f
 
Category: Energy
,
Working Paper
, Title:

Effect of Particle Size and Pressure on the Transport Properties of the Fast Ion Conductor t-Li7SiPS8

, Authors: Christian Schneider, Christoph P. Schmidt, Anton Neumann, Moritz Clausnitzer, Marcel Sadowski, Sascha Harm, Christoph Meier, Timo Danner, Karsten Albe, Arnulf Latz, Wolfgang A. Wall, Bettina V. Lotsch
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-tvc6l
 
Category: Physical Chemistry
,
Working Paper
, Title:

Electrochemical Transformation of Limestone into Portlandite and Valuable Carbonaceous Products

, Authors: Qixian Xie, Lili Wan, Zhuang Zhang, Jingshan Luo
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-0h2ll
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Label-free measurement of antimicrobial peptide interactions with lipid vesicles and nanodiscs using microscale thermophoresis

, Authors: Philip Rainsford, Fredrik Rylandsholm, Martin Jakubec, Eric Juskewitz, Mitchell Silk, Richard A. Engh, Johan Isaksson
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-hpf6f-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Solid-phase synthesis of cereblon-recruiting selective histone deacetylase 6 degraders (HDAC6 PROTACs) with anti-leukemic activity

, Authors: Laura Sinatra, Jing Yang, Julian Schliehe-Diecks, Niklas Dienstbier, Melina Vogt, Philip Gebing, Luisa M. Bachmann, Melf Sönnichsen, Thomas Lenz, Kai Stühler, Andrea Schöler, Arndt Borkhardt, Sanil Bhatia, Finn K. Hansen
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-dntx4-v4
 
Category: Catalysis
,
Working Paper
, Title:

Charge Concentration Limits The Hydrogen Evolution Rate in Organic Nanoparticle Photocatalysts

, Authors: Max O'Connor, Taylor J. Aubry, Obadiah G. Reid, Garry Rumbles
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-3l34m-v2
 
Category: Materials Science
,
Working Paper
, Title:

DoE-It-Yourself: A Case Study for Implementing Design of Experiments into Nanoparticle Synthesis

, Authors: Niamh Mac Fhionnlaoich, Ye Yang, Runzhang Qi, Federico Galvanin, Stefan Guldin
Posted
Nov 11, 2022
10.26434/chemrxiv-2022-j7gb1-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

UnCorrupt SMILES: a novel approach to de novo design

, Authors: Linde Schoenmaker, Olivier J. M. Béquignon, Willem Jespers, Gerard J. P. van Westen
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-x3zng-v2
 
Category: Chemical Education
,
Working Paper
, Title:

A Systems Thinking Approach Toward Meaningful Program Assessment

, Authors: Geoffrey Bowers, Pamela Mertz, Kelly Neiles
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-wb4mr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Probing the Spin States of Tetra-coordinated Iron(II) Porphyrins by their Vibrational and Pre K-edge X-Ray Absorption Spectra

, Authors: Aritra Mukhopadhyaya, Munish Sharma, Peter M. Oppeneer, Md. Ehesan Ali
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-76f2f-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

High-Efficiency Near-Infrared-to-Visible Photon Upconversion in Poly(vinyl alcohol) Porous Film

, Authors: Takeshi Mori, Tomohiro Mori, Akane Saito, Tsuyoshi Masuda, Hitoshi Saomoto, Mami Hagihara, Shoichi Matsuda
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-mjjxb-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Ligand-Free Ullmann-Type Arylation of Oxazolidinones by Diaryliodonium Salts

, Authors: Ekaterina Podrezova, Alina Okhina, Artem Rogachev, Sergey Baykov, Andreas Kirschning, Mekhman Yusubov, Natalia Soldatova, Pavel Postnikov
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-xnmf7
 
Category: Materials Science
,
Working Paper
, Title:

Structural and mechanical properties of CrN thin films deposited on Si substrate by using magnetron techniques

, Authors: Denis E. Tranca, Arcadie Sobetkii, Radu Hristu, Stefan Anton, Eugeniu Vasile, Stefan G. Stanciu, Cosmin K. Banica, Efstathios Fiorentis, David Constantinescu, George A. Stanciu
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-rrs1r
 
Category: Polymer Science
,
Working Paper
, Title:

Bio-based poly(hydroxy urethane)s for efficient organic high-power energy storage

, Authors: Florian Le Goupil, Victor Salavado, Valère Rothan, Thomas Vidil, Guillaume Fleury, Henri Cramail, Etienne Grau
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-qrf1h
 
Category: Catalysis
,
Working Paper
, Title:

Metal-Free Molecular Catalysts for Oxygen Reduction Reaction: Electron Affinity as Activity Descriptor

, Authors: Christopher Ehlert, Anna Piras, Juliette Schleicher, Ganna Gryn'ova
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-6jm2g
 
Category: Organic Chemistry
,
Working Paper
, Title:

Reagent Prediction with a Molecular Transformer Improves Reaction Data Quality

, Authors: Mikhail Andronov, Varvara Voinarovska, Natalia Andronova, Michael Wand, Djork-Arné Clevert, Jürgen Schmidhuber
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-sn2kr
 
Category: Materials Science
,
Review
, Title:

Liquid crystal templates of mesoporous silica materials

, Authors: Amelia Carolina Sparavigna
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-ncgck-v4
 
Category: Materials Science
,
Working Paper
, Title:

Coordination stoichiometry effects on the binding hierarchy of histamine and imidazole-M2+ complexes

, Authors: Jake Song, Eesha Khare, Li Rao, Markus Buehler, Niels Holten-Andersen
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-f1qpt
 
Category: Materials Science
,
Working Paper
, Title:

Portable Bulk-Water Disinfection by Live Capture of Bacteria with Divergently Branched Porous Graphite in Electric Fields

, Authors: Xianfu Luo, Weigu Li, Zexi Liang, Yifei Liu, Donglei Fan
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-kq39d
 
Category: Physical Chemistry
,
Working Paper
, Title:

Influence of transition metal electron configuration on the structure of metal-EDTA complexes

, Authors: Madison M. Foreman, Maristella Alessio, Anna I. Krylov, J. Mathias WEBER
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-s6z4k
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Quantifying the Environmental Benefits of a Solvent-Based Separation Process for Multilayer Plastic Films

, Authors: Aurora del Carmen Munguía-López, Dilara Göreke, Kevin L. Sánchez-Rivera, Horacio A. Aguirre-Villegas, Styliani Avraamidou, George Huber, Victor M. Zavala
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-r7f08
 
Category: Catalysis
,
Working Paper
, Title:

Self-Promoted H2 Formation for Photoinduced Removal of CO to ≤1 ppm in H2 Stream

, Authors: Haifeng Liu, Xuhui Wei, Yao Fang, Jiazang Chen
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-7h514
 
Category: Materials Chemistry
,
Working Paper
, Title:

A Dissipative Supramolecular Glue for Temporal Control of Amplified Enzyme Activity and Biocatalytic Cascades

, Authors: Alisha Kamra, Sourav Das, Preeti Bhatt, Manju Solra, Tanmoy Maity, Subinoy Rana
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-m9qz9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning

, Authors: David Buterez, Jon Paul Janet, Steven J. Kiddle, Pietro Liò
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-cb3tz
 
Category: Catalysis
,
Working Paper
, Title:

Decarboxylative Bromooxidation of Indoles by a Vanadium Haloperoxidase

, Authors: Clare E. Wells, Lauren P.T. Ramos, Lauren J. Harstad, Logan Z. Hessefort, Hyung Ji Lee, Manik Sharma, Kyle F. Biegasiewicz
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-19234
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Toward liquid cell quantum sensing: Ytterbium complexes with ultra-narrow absorption

, Authors: Ashley J. Shin, Changling Zhao, Yi Shen, Claire E. Dickerson, Barry Y. Li, Daniel Bím, Timothy L. Atallah, Paul H. Oyala, Lianne K. Alson, Anastassia N. Alexandrova, Paula L. Diaconescu, Wesley C. Campbell, Justin R. Caram
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-vg4jr
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection of SARS-CoV 2 receptor binding domain using fluorescence probe and DNA flowers enabled by rolling circle amplification

, Authors: Man Zhang, Lei Ye
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-lk2j4
 
Category: Physical Chemistry
,
Working Paper
, Title:

The effect of organic ions on the formation and collapse of nanometric bubbles in ionic liquid/water solutions: A molecular dynamics study

, Authors: Raffaela Cabriolu, Bruno G. Pollet, Pietro Ballone
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-kr80g
 
Category: Catalysis
,
Working Paper
, Title:

Chiral Counteranion-Controlled Chemoselectivity in Gold-Catalysed Hydroamination/Enantioselective Formal 1,3-Allylic Alcohol Isomerisation of -Amino-1,4-enynols

, Authors: Lorenzo Carli, Anyawan Tapdara, Jianwen Jin, Yichao Zhao, Philip Wai Hong Chan
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-n5sm7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computational Evaluation of Bioactive Compounds from Viscum album (Mistletoe) as Inhibitors of p63 for Pancreatic Cancer Treatment

, Authors: Gbenga Dairo, Ayooluwa Ilesanmi, Toheeb Balogun, Matthew Ward, Mette Soendergaard, John Determan
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-x1rr3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Growth of Robust Carbon Nitride Films by Double Inoculation with Exceptionally Boosted Electrochemiluminescence

, Authors: Yuhua Hou, Yanfeng Fang, Zhixin Zhou, Qing Hong, Wang Li, Hong Yang, Kaiqing Wu, Yuan Xu, Xuwen Cao, Dan Han, Songqin Liu, Yanfei Shen, Yuanjian Zhang
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-ghvtt
 
Category: Organic Chemistry
,
Working Paper
, Title:

De-risking S–F bond formation: A gas cylinder-free strategy to access S(IV) and S(VI) fluorinated compounds.

, Authors: Reza Kordnezhadian, Armir Zogu, Carlotta Borgarelli, Ruben Van Lommel, Joachim Demaerel, Ermal Ismalaj, Wim De Borggraeve
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-jk5fg
 
Category: Nanoscience
,
Working Paper
, Title:

Optofluidic Convection around Au Nanorods and Nanospheres by Photothermal Heating: Effect of Nanoparticle Geometry and Boundary Conditions

, Authors: Rituraj Borah, Millen Samantaray, Ashish Kumar, Anusha Desai, Fan-Gang Tseng
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-s16mm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Self-Spinning Filaments for Autonomously Linked Microfibers

, Authors: Dylan Barber, Todd Emrick, Gregory Grason, Alfred Crosby
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-dhd35
 
Category: Nanoscience
,
Review
, Title:

A Review on Self-Assembled Colloidal Nanoparticle Clusters, Patterns and Films: Emerging Synthesis Techniques and Applications

, Authors: Rituraj Borah, Karthick Raj AG, Antony Charles Minja, Sammy Verbruggen
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-wf59b
 
Category: Energy
,
Working Paper
, Title:

Selecting the Regularization Parameter in the Distribution of Relaxation Times

, Authors: Adeleke Maradesa, Baptiste Py, Ting Hei Wan, Mohammed B. Effat, Francesco Ciucci
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-0wb98
 
Category: Materials Chemistry
,
Working Paper
, Title:

Structural and Electronic Properties of Metal/Oxide Nanostructures from first-principles: Ru13 supported on (TiO2)84 as a case study

, Authors: Miquel Alles Col, Elena Rodriguez Remesal, Francesc Illas, Ángel Morales García
Posted
Nov 14, 2022
10.26434/chemrxiv-2022-pv65l
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and chiral resolution of a triply twisted Möbius carbon nanobelt

, Authors: Wei Fan, Toshiya Fukunaga, Shaofei Wu, Yi Han, Qifeng Zhou, Jinyi Wang, Zhengtao Li, Xudong Hou, Haipeng Wei, Yong Ni, Hiroyuki Isobe, Jishan Wu
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-j1962
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Engineered Binding Microenvironments in Halogen Bonding Polymers for Enhanced Anion Sensing

, Authors: Krzysztof M. Bąk, Sophie C. Patrick, Xiaoxiong Li, Paul D. Beer, Jason J. Davis
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-fdg8h
 
Category: Materials Chemistry
,
Working Paper
, Title:

Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks

, Authors: Matthias Golomb, Kasper Tolborg, Joaquín Calbo, Aron Walsh
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-bszdt
 
Category: Organic Chemistry
,
Working Paper
, Title:

Palladium Catalyzed syn-1,2-ArylMethylation of Internal Alkynes

, Authors: Shubham Dutta, Akhila K. Sahoo
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-z9kq4
 
Category: Catalysis
,
Working Paper
, Title:

Understanding the Role of Ring Strain in beta-Alkyl Migration at Mg and Zn Centres

, Authors: Joseph Parr, Andreas Phanopoulos, Aaranjah Vickneswaran, Mark Crimmin
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-xdqlq
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

The Old Quantum Theory for One-Electron Diatomic Ions and Molecules

, Authors: Stephen Knudson
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-v3txd-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Tiered Leak Detection and Repair Programs at Oil and Gas Production Facilities

, Authors: Felipe J. Cardoso-Saldaña
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-f7dfv
 
Category: Energy
,
Working Paper
, Title:

Silole-Analog MK-3 Dyes with a Large Bathochromic Shift for Organic Solar Cells

, Authors: George Hudson, Lichang Wang
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-6p7rr
 
Category: Materials Science
,
Working Paper
, Title:

Localized surface plasmon resonance inducing cooperative Jahn–Teller effect for ultrafast crystal phase change in a nanocrystal

, Authors: Masanori Sakamoto, Masaki Hada, Fumihiko Uesugi, Wataru Ota, Thoru Sato
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-1w19t-v4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Towards Frustration in Eu(II) Archimedean Tessellations

, Authors: Hua Chen, Anna S. Manvell, Mariusz Kubus, Maja A. Dunstan, Giulia Lorusso, David Gracia, Mike S. B. Jørgensen, Søren Kegnæs, Fabrice Wilhelm, Andrei Rogalev, Marco Evangelisti, Kasper S. Pedersen
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-v4bsx
 
Category: Physical Chemistry
,
Working Paper
, Title:

Solvent dynamics of aqueous halides before and after photoionization

, Authors: Marco Reidelbach, Michaela Schneeberger, Martin Sebastian Zöllner, Mei Bai, Katharina Kubicek, Henning Kirchberg, Christian Bressler, Michael Thorwart, Carmen Herrmann
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-zkl9j
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives

, Authors: Itamar Borges Jr, Júlio César Duarte, Romulo Dias da Rocha
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-qqfbf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-driven design of porphyrin photocatalysts using deep transfer learning from quantum chemical databases

, Authors: An Su, Xin Zhang, Chengwei Zhang, Debo Ding, Yun-Fang Yang, Keke Wang, Yuan-Bin She
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-2k21j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Monovalent Germanium Radical Stabilized by a Phenalenyl Scaffold

, Authors: Takuya Kodama, Kenta Uchida, Chihiro Nakasuji, Ryohei Kishi, Yasutaka Kitagawa, Mamoru Tobisu
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-z0f7j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Pargamicin A

, Authors: Yassin Elbatrawi, Taylor Gerrein, Avraz Anwar, Kamlesh Makwana, David Degen, Richard Ebright, Juan Del Valle
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-dm96r
 
Category: Catalysis
,
Working Paper
, Title:

A Computational Map of the Probe CO Molecule Adsorption and Dissociation on Transition Metal Low Miller Indices Surfaces

, Authors: David Vázquez Parga, Anabel Jurado, Alberto Roldan, Francesc Viñes
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-0zp39
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Thermodynamic, kinetic and dynamic aspects of biogas upgrading using nano-engineered grazynes

, Authors: Francesc Viñes Solana, Adrià Calzada Escrig, Pablo Gamallo Belmonte
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-hxq55
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ringtail: a Python tool for efficient management and storage of virtual screening results

, Authors: Althea Hansel-Harris, Andreas Tillack, Diogo Santos-Martins, Matthew Holcomb, Stefano Forli
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-x9ztv
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Effects of Metal Amendments on the Reductive Dechlorination of Carbon Tetrachloride by Green Rust

, Authors: Edward J. O'Loughlin, Maxim I. Boyanov, Kenneth M. Kemner, David R. Burris
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-zsx7m
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Rapid Access to 2-Substituted Bicyclo[1.1.1]pentanes

, Authors: David W. C. MacMillan, Olivia L. Garry, Michael Heilmann, Jingjia Chen, Yufan Liang, Xiaheng Zhang, Xiaoshen Ma, Charles S. Yeung, David Jonathan Bennett
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-s8skg
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enabling late-stage drug diversification by high-throughput experimentation with geometric deep learning

, Authors: David F. Nippa, Kenneth Atz, Remo Hohler, Alex T. Müller, Andreas Marx, Christian Bartelmus, Georg Wuitschik, Irene Marzuoli, Vera Jost, Jens Wolfard, Martin Binder, Antonia F. Stepan, David B. Konrad, Uwe Grether, Rainer E. Martin, Gisbert Schneider
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-gkxm6-v2
 
Category: Energy
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Working Paper
, Title:

Influence of a Temperature Driven Structural Phase Transition on the Ionic Conductivity of Na6Mn(SO4)4 Vanthoffite System

, Authors: Madhulika Mazumder, Swapan K Pati
Posted
Nov 15, 2022
10.26434/chemrxiv-2022-vwc7z
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis of Stilbenes Using Various Catalysts and Investigation of their Optical Properties

, Authors: Pelin Ulukan, Saron Catak, Erdal Ertas
Posted
Nov 15, 2022
10.26434/chemrxiv-2021-kkftp-v2
 
Category: Inorganic Chemistry
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Working Paper
, Title:

Hydrogen over helium: A philosophical position

, Authors: Rene Vernon
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-q0fld
 
Category: Energy
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Working Paper
, Title:

Organic Electroactive Molecules for Li-Organic Hybrid Redox Flow Battery Application

, Authors: RAJESH KUMAR SAHOO
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-1gwvw
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Periodic Law of Chemistry Overturns for Superheavy Elements

, Authors: Chang-Su Cao, Han-Shi Hu, W. H. Eugen Schwarz, Jun Li
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-l798p
 
Category: Catalysis
,
Working Paper
, Title:

Structure-based design of biocatalytic panels for pharmaceuticals synthesis

, Authors: YUQI YU, Arnau Rue Casamajo, William Finnigan, Christian Schnepel, Rhys Barker, Charlotte Morrill, Rachel Heath, Leonardo De Maria, Nicholas Turner, Nigel Scrutton
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-vz6gd
 
Category: Physical Chemistry
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Working Paper
, Title:

Matrix Isolation and Photorearrangement of Cis– and Trans–1,2-Ethenediol to Glycolaldehyde

, Authors: Artur Mardyukov, Raffael C. Wende, Peter R. Schreiner
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-gmjw4
 
Category: Theoretical and Computational Chemistry
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Working Paper
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Modeling Light-Induced Chromophore Hydration in the Reversibly Photoswitchable Fluorescent Protein Dreiklang

, Authors: Bella Grigorenko, Igor Polyakov, Alexander Nemukhin
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-g91vh
 
Category: Polymer Science
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Working Paper
, Title:

Polymeric architecture as a tool for programming sequential enzyme-induced mesophase transitions

, Authors: Parul Rathee, Nicole Edelstein-Pardo, Amit Sitt, Roey J. Amir
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-20ntd
 
Category: Analytical Chemistry
,
Review
, Title:

The new era of high throughput nanoelectrochemistry

, Authors: Xiangdong Xu, Dimitrios Valavanis, Paolo Ciocci, Samuel Confederat, Fabio Marcuccio, Jean-François Lemineur, Paolo Actis, Frédéric Kanoufi, Patrick Unwin
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-qn6dq-v2
 
Category: Materials Chemistry
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Working Paper
, Title:

An oligomer approach for blue thermally activated delayed fluorescent emitters based on twisted donor-acceptor units

, Authors: Eimantas Duda, Subeesh Madayanad Suresh, David Hall, Sergey Bagnich, Rishabh Saxena, David Cordes, Alexandra Slawin, David Beljonne, Yoann Olivier, Anna Köhler, Eli Zysman-Colman
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-sgszv
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

A machine learning q-RASPR approach for efficient predictions of the specific surface area of perovskites

, Authors: Arkaprava Banerjee, Agnieszka Gajewicz-Skretna, Kunal Roy
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-cvjg7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effect of buffers and pH in antenna sensitized Eu(III) luminescence

, Authors: Lea Gundorff Nielsen, Thomas Just Sørensen
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-71mvq
 
Category: Catalysis
,
Working Paper
, Title:

ReOx as a Brønsted acidic modifier in glycerol hydrodeoxygenation: computational insight into the balance between acid and metal catalysis

, Authors: Ville Korpelin, Gokarneswar Sahoo, Rasmus Ikonen, Karoliina Honkala
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-m72zk
 
Category: Theoretical and Computational Chemistry
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Working Paper
, Title:

Theory, implementation, and disappointing results for two-photon absorption cross sections within the doubly electron-attached equation-of-motion coupled-cluster framework

, Authors: Kaushik Nanda, Sahil Gulania, Anna Krylov
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-v5tw9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Potential and Support-Dependent Hydrogen Evolution Reaction Activation Energies on Sulfur Vacancies of MoS2 from GC-DFT

, Authors: Nawras Abidi, Audrey Bonduelle-Skrzypczak, Stephan N. Steinmann
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-m7skm
 
Category: Catalysis
,
Working Paper
, Title:

Probing the local environment of active sites during 2-propanol oxidation to acetone on the Co3O4 (001) surface: insights from first principles O K-edge XANES spectroscopy

, Authors: Dick Hartmann Douma, Katia Nchimi Nono, Amir Hossein Omranpoor, Alessio Lamperti, Alberto Debernardi, Stephane Kenmoe
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-prv2w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dyad orientation-dependent regulation of SARS-CoV 2 protease: towards informed structure-based drug discovery

, Authors: Khaled Abdel-Maksoud, Mohamed Ali al-Badri, Christian Lorenz, Jonathan Essex
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-d6b0w
 
Category: Nanoscience
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Working Paper
, Title:

Quasi-reversible photoinduced displacement of aromatic ligands from semiconductor nanocrystals

, Authors: Daisuke Yoshioka, Yusuke Yoneda, I-Ya Chang, Hikaru Kuramochi, Kim Hyeon-Deuk, Yoichi Kobayashi
Posted
Nov 16, 2022
10.26434/chemrxiv-2022-5v338
 
Category: Catalysis
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Working Paper
, Title:

Light-Enabled Deracemization of Cyclopropanes by Al-Salen Photocatalysis

, Authors: Carina Onneken, Tobias Morack, Olga Sokolova, Niklas Niemeyer, Christian Mück-Lichtenfeld, Constantin Daniliuc, Johannes Neugebauer, Ryan Gilmour
Posted
Nov 17, 2022
10.26434/chemrxiv-2022-jvg3z