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Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Complex Energies and Transition-Dipoles for the Uracil anion Shape-type Resonances from stabilization curves via Padé

, Authors: Gal Bouskila, Arie Landau, Idan Haritan, Nimrod Moiseyev, Debarati Bhattacharya
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2021-nccgc-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Towards a Density-Based Description of Chemical Bonds and Noncovalent Interactions with Pauli Energy

, Authors: Shubin Liu, Shujing Zhong, Xin He, Siyuan Liu, Bin Wang, Tian Lu, Chunying Rong
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-vn66h
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

The Synergetic and Multifaceted Nature of Carbon-Carbon Rotation Reveals the Origin of Stability for Bulky Alkane Dimers

, Authors: Shubin Liu, Xinjie Wan, Xin He, Meng Li, Bin Wang, Chunying Rong
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-5hb5r
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

PreSS/MD: Predictor of Skin Sensitization Caused by Chemicals Leaching from Medical Devices

, Authors: Joyce Borba, Vinicius Alves, Rodolpho Braga, Daniel Korn, Nicole Kleinstreuer, Kevin Causey, Alexander Tropsha, Diego Rua, Eugene Muratov
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-z53kg
 
Category: Materials Science
,
Working Paper
, Title:

Accurate Prediction of Voltage of Battery Electrode Materials Using Attention Based Graph Neural Networks

, Authors: Steph-Yves Louis, Edirisuriya Siriwardane, Rajendra Joshi, Sadman Omee, Neeraj Kumar, Jianjun Hu
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2021-6n061-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

, Authors: Mehmet Cagri Kaymak, Ali Rahnamoun, Kurt A. O'Hearn, Adri C. T. van Duin, Kenneth M. Merz Jr., Hasan Metin Aktulga
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2021-b342n-v2
 
Category: Nanoscience
,
Working Paper
, Title:

A simple setup miniaturization with multiple benefits for Green Chemistry in nanoparticle synthesis

, Authors: Jette Mathiesen, Susan Cooper, Andy Anker, Tiffany Kinnibrugh, Kirsten Jensen, Jonathan Quinson
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2021-csr9s-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Ultrafast Proton Transfer Reaction in Phenol–(Ammonia)n Clusters: An Ab-Initio Molecular Dynamics Investigation.

, Authors: Reman Kumar Singh, Rakesh Pant, G Naresh Patwari
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2021-pm752-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sequential Cesium Incorporation for Highly Efficient Formamidinium-Cesium Perovskite Solar Cells

, Authors: Yong Wang, Yixin Zhao, Feng Gao, Haoran Chen, Yingping fan, Yuetian Chen, yanfeng miao, Zhixiao qin, Xingtao Wang, Xiaomin Liu, Kaicheng Zhu
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-ql6pg
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

, Authors: Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-3gjqx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Modeling the Interplay of Conformational and Electronic Structure in Conjugated Polyelectrolytes

, Authors: David Friday, Nicholas Jackson
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-6xx65
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Completely computational model setup for spectroscopic techniques: the ab initio molecular dynamics indirect hard modeling (AIMD-IHM) approach

, Authors: Justus Wöhl, Wassja Kopp, Iryna Yevlakhovych, Leo Bahr, Hans-Jürgen Koß, Kai Leonhard
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-l5p4s
 
Category: Physical Chemistry
,
Working Paper
, Title:

Vibrational Stark Fields in Carboxylic Acid Dimers

, Authors: Manjusha Boda, G Naresh Patwari
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-56cd8
 
Category: Materials Science
,
Working Paper
, Title:

Generative Design of Stable Semiconductor Materials Using Deep Learning And DFT

, Authors: Edirisuriya Siriwardane, Yong Zhao, Indika Perera, Jianjun Hu
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-0gz3p
 
Category: Organic Chemistry
,
Working Paper
, Title:

Total Synthesis of Cochlearol B via a Catellani- and Visible Light-Enabled [2+2]-Cycloaddition Approach

, Authors: Corinna Schindler, Alistair Richardson, Trenton Vogel, Emily Traficante, Kason Glover
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-22351
 
Category: Physical Chemistry
,
Working Paper
, Title:

Synergistic effect of p-type and n-type dopants in semiconductors for efficient electrocatalytic water splitting

, Authors: Tugce Kutlusoy, Spyridon Divanis, Riccardo Marina, Rebecca Pittkowski, Petr Krtil, Jan Rossmeisl
Version undefined posted 03 January 2022
Posted
Jan 03, 2022
10.26434/chemrxiv-2022-ldhtd
 
Category: Organic Chemistry
,
Working Paper
, Title:

Novel copolymers of vinyl acetate. 3 Ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates

, Authors: Kamil M. Wojdyla, Benjamin Y. Killam, Carrie L. Grady, Faheem Jesani, Anne M. Johnson, Vickie Kalamaras, Jesse J. Kong, Kiersten L. Thompson, Charles A. Rallo, Anna L. Lampignano, Meenakshi Malhotra, Sarah Mikach, Gregory B Kharas
Version undefined posted 04 January 2022
Posted
Jan 04, 2022
10.26434/chemrxiv-2022-drdn0
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Bulking up CpBIG: A Penta-Terphenyl Cyclopentadienyl Ligand

, Authors: Gabriele Hierlmeier, Robert Wolf
Version undefined posted 04 January 2022
Posted
Jan 04, 2022
10.26434/chemrxiv-2022-bqncj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Group Contribution and Machine Learning Approaches to Predict Abraham Solute Parameters, Solvation Free Energy, and Solvation Enthalpy

, Authors: Yunsie Chung, Florence H. Vermeire, Haoyang Wu, Pierre J. Walker, Michael H. Abraham, William H. Green
Version undefined posted 04 January 2022
Posted
Jan 04, 2022
10.26434/chemrxiv-2021-djd3d-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Out-of-plane faradaic ion concentration polarization: stable focusing of charged analytes at a three-dimensional porous electrode

, Authors: Beatrise Berzina, Sungu Kim, Umesha Peramune, Kumar Saurabh, Baskar Ganapathysubramanian, Robbyn Anand
Version undefined posted 04 January 2022
Posted
Jan 04, 2022
10.26434/chemrxiv-2021-zdr7p-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Using Machine Learning to Greatly Accelerate Path Integral Ab Initio Molecular Dynamics

, Authors: Chenghan Li, Gregory A. Voth
Version undefined posted 04 January 2022
Posted
Jan 04, 2022
10.26434/chemrxiv-2021-cqh6c-v2
 
Category: Catalysis
,
Working Paper
, Title:

Lithium Ion Battery Materials as Tunable, Redox Non-Innocent Catalyst Supports

, Authors: Alon Chapovetsky, Ryan J. Witzke, Robert Kennedy, Evan Wegener, Fulya Dogan, Prajay Patel, Magali Ferrandon, Jens Niklas, Oleg Poluektov, Ning Rui, Sanjaya D. Senanayake, José A. Rodriguez, Nestor Zaluzec, Lei Yu, Jianguo Wen, Christopher Johnson, Cynthia Jenks, A. Jeremy Kropf, Cong Liu, Massimiliano Delferro, David Kaphan
Version undefined posted 04 January 2022
Posted
Jan 04, 2022
10.26434/chemrxiv-2022-9tf1f-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Predicting the Redox Potentials of Phenazine Derivatives using DFT Assisted Machine Learning

, Authors: Siddharth Ghule, Soumya Dash, Sayan Bagchi, Kavita Joshi, Kumar Vanka
Version undefined posted 04 January 2022
Posted
Jan 04, 2022
10.26434/chemrxiv-2022-6r8ml-v3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Unusual milk oligosaccharides and the biosynthetic pathways

, Authors: Wei-Chien Weng, Hun-En Liao, Shih-Pei Huang, Shang-Ting Tsai, Hsu-Chen Hsu, Chia-Yen Liew, Veeranjaneyulu Gannedi, Shang-Cheng Hung, Chi-Kung Ni
Version undefined posted 04 January 2022
Posted
Jan 04, 2022
10.26434/chemrxiv-2022-1b6sv
 
Category: Physical Chemistry
,
Working Paper
, Title:

Identifying signatures of thermal and non-thermal reaction pathways in plasmon induced H2 + D2 exchange reaction

, Authors: Amaraja Taur, Saurabh Kumar Singh, Pranav Ravindra Shirhatti
Version undefined posted 04 January 2022
Posted
Jan 04, 2022
10.26434/chemrxiv-2021-87t1c-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Novel ultra-hard hexacarbon allotropes from first principles

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-x4p38
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Reaction-free concentration gradient generation in spatially non-uniform AC electric fields

, Authors: Ran An, Adrienne Minerick
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-k77ld-v2
 
Category: Materials Science
,
Working Paper
, Title:

3D Printed Polymer Photonic Topological Insulators and their Robustness to Fabrication Disorder

, Authors: Michael Sabatini Mattei, Boyuan Liu, Gerardo A. Mazzei Capote, Zijie Liu, Brandon G. Hacha, Tim A. Osswald, Zongfu Yu, Randall H. Goldsmith
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2021-7d3xh-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Hessian free method to prevent zero-point energy leakage in classical trajectory simulation

, Authors: Saikat Mukherjee, Mario Barbatti
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-53g43
 
Category: Organic Chemistry
,
Working Paper
, Title:

Novel copolymers of vinyl acetate. 4. Halogen ring-substituted ethyl 2-cyano-3-phenyl-2-propenoates

, Authors: Benjamin Y. Killam, Rebecca J. Amend, Margaret A. Budz, Ashley B. Collins, Shannon M. Hinz, Amanda C. Johnson, Lesli N. Kibler, Sirena Z. Salem, British A. Scott, Irene Skukan, Erin K. Staunton, Katherine J. Sweeney, Andrew Strang, Rhiannon E. Tennant, Daniel Weber, Ayesha Z. Worsham, Gregory B Kharas
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-99kr5
 
Category: Catalysis
,
Working Paper
, Title:

Directed Evolution of a Ketone Synthase for Efficient and Highly Selective Functionalization of Internal Alkenes by Accessing Reactive Carbocation Intermediates

, Authors: Sebastian Gergel, Jordi Soler, Alina Klein, Kai Schülke, Bernhard Hauer, Marc Garcia-Borràs, Stephan Hammer
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-dp94p
 
Category: Physical Chemistry
,
Working Paper
, Title:

Must be the wave function single-valued? Ring vs. periodic boundary conditions, spinors and double rotations

, Authors: Josep Planelles
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-x5x7d
 
Category: Materials Chemistry
,
Working Paper
, Title:

Synthesis and characterization of nanoscale composite particles formed by 2D layers of Cu-Fe sulfide and Mg-based hydroxide

, Authors: Yuri Mikhlin, Roman Borisov, Sergey Vorobyev, Yevgeny Tomashevich, Alexander Romanchenko, Maxim Likhatski, Anton Karacharov, Oleg Bayukov, Yurii Knyazev, Dmitriy Velikanov, Sergey Zharkov, Alexander Krylov, Svetlana Krylova, Ivan Nemtsev
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2021-9h902-v2
 
Category: Chemical Education
,
Working Paper
, Title:

The role of language in students’ justifications of scientific phenomena

, Authors: Jacky Deng, Malek Rahmani, Alison Flynn
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2021-14mng-v2
 
Category: Catalysis
,
Working Paper
, Title:

Electrification of a Milstein-type Catalyst for Alcohol Reformation

, Authors: Niklas von Wolff, Damien Tocqueville, Esther Nubret, Marc Robert, David Milstein
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-z24vr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Making the invisible visible: fast magic-angle-spinning NMR reveals the evasive hepatitis B virus capsid functional C-terminal domain

, Authors: Morgane Callon, Alexander A Malär, Lauriane Lecoq, Marie Dujardin, Marie-Laure Fogeron, Shishan Wang, Maarten Schledorn, Thomas Bauer, Michael Nassal, Anja Böckmann, Beat H Meier
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-lr0q1
 
Category: Nanoscience
,
Working Paper
, Title:

A metastable brominated nanodiamond surface enables room temperature and catalysis-free amine chemistry

, Authors: Cynthia Melendrez, Jorge Lopez-Rosas, Camron Stokes, Tsz Cheung, Sang-Jun Lee, Charles Titus, Jocelyn Valenzuela, Grace Jeanpierre, Halim Muhammad, Polo Tran, Perla Sandoval, Tyanna Supreme, Virginia Altoe, Jan Vavra, Helena Raabova, Vaclav Vanek, Sami Sainio, William Doriese, Galen O'Neil, Daniel Swetz, Joel Ullom, Kent Irwin, Dennis Nordlund, Petr Cigler, Abraham Wolcott
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-xzxmr
 
Category: Energy
,
Working Paper
, Title:

The Coupling between Voltage Profiles and Mechanical Deformations in LAGP Solid Electrolyte During Li Plating and Stripping

, Authors: Bertan Ozdogru, Shubhankar Padwal, Batuhan Bal, Sandip Harimkar, Behrad Koohbor, Ömer Özgür Çapraz
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-zj5xh
 
Category: Catalysis
,
Working Paper
, Title:

Multi-active Site Dynamics on a Molecular Cr/Co/Se Cluster Catalyst

, Authors: Jonathan Kephart, Benjamin Mitchell, Werner Kaminsky, Alexandra Velian
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-zkfsp
 
Category: Polymer Science
,
Working Paper
, Title:

Piezoelectrically Mediated Reversible Addition-Fragmentation Chain Transfer Polymerization

, Authors: Chengqiang Ding, Zhengbiao Zhang, zhao wang
Version undefined posted 05 January 2022
Posted
Jan 05, 2022
10.26434/chemrxiv-2022-l3vdb
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Bond Bundle Case Study of Diels-Alder Catalysis Using Oriented Electric Fields

, Authors: Timothy Wilson, Mark Eberhart
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2021-17wpx-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Is [ReCl4(CN)2]2− a good Building Block for Single Molecule Magnets? A Theoretical Investigation.

, Authors: Christoph van Wüllen, Eva M. V. Kessler
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2022-jwc57
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of Thermal Properties of Zeolites through Machine Learning

, Authors: Maxime Ducamp, François-Xavier Coudert
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2021-m67lk-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Lewis Acid-Assisted Reduction of Nitrite to Nitric and Nitrous Oxide via the Elusive Nitrite Radical Dianion

, Authors: Valiallah Hosseininasab, Ida M. DiMucci, Pokhraj Ghosh, Jeffery A. Bertke, Siddarth Chandrasekharan, Charles J. Titus, Dennis Nordlund, Jack H. Freed, Kyle M. Lancaster, Timothy H. Warren
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2022-3hvdf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Kinetic Monte Carlo Modeling of Graphene Sheet Growth During CVD

, Authors: Hironori Kondo
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2022-s5j9h
 
Category: Nanoscience
,
Working Paper
, Title:

Silicon-Vacancy Nanodiamonds as High Performance Near-Infrared Emitters for Live-Cell Dual-Color Imaging and Thermometry

, Authors: Weina Liu, Md Noor A Alam, Yan Liu, Viatcheslav N. Agafonov, Haoyuan Qi, Kaloian Koynov, Valery A. Davydov, Rustem Uzbekov, Ute Kaiser, Theo Lasser, Fedor Jelezko, Tanja Weil, Anna Ermakova
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2022-2ssz2-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Highly Effective Conditions for Nickel-Mediated Heck Cyclization Cascades Starting from Aryl and Vinyl Triflates

, Authors: Jonathan Keim, Andrew Cummins, Scott Snyder
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2022-b17td
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Control of extrinsic porosities in linked metal-organic polyhedra gels by imparting coordination-driven self-assembly with electrostatic repulsion

, Authors: Zaoming Wang, Takuma Aoyama, Eli Sanchez-Gonzales, Tomoko Inose, Kenji Urayama, Shuhei Furukawa
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2022-8gbb1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Visualization and monitoring of damaging-healing processes of polymers by AIEgen-loaded multifunctional microcapsules

, Authors: Shusheng Chen, Ting Han, Junkai Liu, Xinting Liang, Jinglei Yang, Ben Zhong Tang
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2022-f4p0c
 
Category: Materials Chemistry
,
Working Paper
, Title:

Secondary Through-Space Interactions: Achieving Single-Molecule White-Light Emission from Clusteroluminogens with Isolated Phenyl Rings

, Authors: Jianyu Zhang, Parvej Alam, Siwei Zhang, Hanchen Shen, Lianrui Hu, Herman Sung, Ian Williams, Jianwei Sun, Jacky Lam, Haoke Zhang, Ben Zhong Tang
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2022-6mctw
 
Category: Organic Chemistry
,
Working Paper
, Title:

Catalytic Asymmetric β-Oxygen Elimination

, Authors: Christof Matt, Andreas Orthaber, Jan Streuff
Version undefined posted 06 January 2022
Posted
Jan 06, 2022
10.26434/chemrxiv-2022-drsxv
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Wild Type and Omicron SARS-CoV-2 Spike Receptor Binding Domains Bind Similarly to the Human ACE2 Receptor: An MM-GBSA Study

, Authors: Camryn Carter, Justin Airas, Carol A. Parish
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2022-30zcn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Bio-inspired Chemical Space Exploration of Terpenoids

, Authors: tao zeng, B. Andes Hess, fan zhang, ruibo wu
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2022-0l482
 
Category: Physical Chemistry
,
Working Paper
, Title:

Arel – Investigating [Eu(H2O)9]3+ photophysics and creating a method to by-pass luminescence quantum yield determinations

, Authors: Nicolaj Kofod, Patrick Nawrocki, Thomas Just Sørensen
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2022-0ddv4
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Revisiting the Assignment of Innocent and Non-Innocent Counter ions in Lanthanide(III) Solution Chemistry

, Authors: Nicolaj Kofod, Maria Storm Thomsen, Patrick Nawrocki, Thomas Just Sørensen
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2022-cj4cz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Quantum Mechanical Study of Protonation of Oxygen Ligands in the Laccase Active Site Based on X-Ray Structures of Subatomic Resolution

, Authors: Sergei Gavryushov, Nikolay Kuzmich, Konstantin Polyakov
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2022-xncgb
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Nanoscale Chemical Imaging of Coadsorbed Thiolate Self-assembled Monolayers on Au(111) by Tip-Enhanced Raman Spectroscopy

, Authors: Feng Shao, Liqing Zheng, Jinggang Lan, Renato Zenobi
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2022-n3f56
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

An 'Intermetallic' Molecular Nanomagnet with the Lanthanide Coordinated Only by Transition Metals

, Authors: Michał Magott, Maria Brzozowska, Stanisław Baran, Veacheslav Vieru, Dawid Pinkowicz
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2022-8fs45
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ion-shift reagent binding energy and the shift-mass correlation in ion mobility spectrometry

, Authors: Roberto Fernandez-Maestre, Mahmoud Tabrizchi, Dairo Meza-Morelos
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2022-4cn0f
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

, Authors: Chenghan Li, Francesco Paesani, Gregory A. Voth
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2021-c603x-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Network pharmacology approach to reveals therapeutic mech-anism of traditional plants formulation used by Malaysia in-digenous ethnics in coronaviruses infection

, Authors: Fui Fui Lem, Dexter Jiunn Herng Lee, Fong Tyng Chee, Su Na Chin, Kai Min Lin, Chee Wei Yew
Version undefined posted 07 January 2022
Posted
Jan 07, 2022
10.26434/chemrxiv-2022-rpm1s
 
Category: Polymer Science
,
Working Paper
, Title:

Fatty-acid-derived ester-urethane macromonomers synthesized using bismuth and zinc catalysts

, Authors: Malwina Niedzwiedz, Gokhan Demirci, Nina Kantor-Malujdy, Peter Sobolewski, Miroslawa El Fray
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2021-cr10g-v2
 
Category: Catalysis
,
Working Paper
, Title:

Remarkable Enhancement of Catalytic Activity of Cu-Complexes in the Electrochemical Hydrogen Evolution Reaction (HER) by Using Triply-Fused Porphyrin

, Authors: Biprajit Sarkar, Shubhadeep Chandra, Arijit Singha Hazari, Qian Song, David Hunger, Nicolas I. Neuman, Joris van Slageren, Elias Klemm
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2021-f6l32-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty Quantification

, Authors: Felix Brandt, Christoph Jacob
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2021-tn7cq-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Prediction of Protein pKa with Representation Learning

, Authors: Hatice Gokcan, Olexandr Isayev
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2021-tcn0f-v2
 
Category: Catalysis
,
Working Paper
, Title:

Abiotic Reactivity of De Novo Designed Artificial Copper Peptides (ArCuPs): The Case of C-H Activation

, Authors: Divyansh Prakash, Suchitra Mitra, Morgan Murphy, Saumen Chakraborty
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-12b8g-v3
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Photochemical Degradation of Short-Chain Chlorinated Paraffins in Aqueous Solution by Hydrated Electrons and Hydroxyl Radicals

, Authors: Brian DiMento, Cristina Tusei, Christoph Aeppli
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-xdrpf-v2
 
Category: Materials Science
,
Working Paper
, Title:

In Situ Compensation Method for Precise Integral SQUID Magnetometry of Miniscule Biological, Chemical, and Pow-der Specimens Requiring the Use of Capsules

, Authors: Katarzyna Gas, Maciej Sawicki
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2021-s390r-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Local Phonon Environment as a Design Element for Long-lived Excitonic Coherence: Dithia-anthracenophane Revisited

, Authors: Govind Sidhardh, Adithi Ajith, Ebin Sebastian, Mahesh Hariharan, Anil Shaji
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-vlg1v
 
Category: Catalysis
,
Working Paper
, Title:

Visualisation and quantification of flooding phenomena in gas diffusion electrodes (GDEs) used for electrochemical CO2 reduction: A combined EDX/ICP–MS approach

, Authors: Ying Kong, Huifang Hu, Menglong Liu, Yuhui Hou, Viliam Kolivoska, Soma Vesztergom, Peter Broekmann
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-1v00j
 
Category: Polymer Science
,
Working Paper
, Title:

Insertion of Degradable Thioester Linkages into Styrene and Methacrylate Polymers

, Authors: Matthew Rix, Samuel Higgs, Eleanor Dodd, Simon Coles, Nathaniel Bingham, Peter Roth
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-cdt52
 
Category: Energy
,
Working Paper
, Title:

Machine Learning as a Tool for Specific Capacity Prediction of Prospective Potassium Battery Electrodes

, Authors: Souvik Manna, Diptendu Roy, Sandeep Das, Biswarup Pathak
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-d1pzz
 
Category: Organic Chemistry
,
Working Paper
, Title:

Diastereoselective Indole-Dearomative Cope Rearrangements by Compounding Minor Driving Forces.

, Authors: Subhadip De, Breanna Tomiczek, Yinuo Yang, Kenneth Ko, Ion Ghivirga, Adrian Roitberg, Alexander Grenning
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-c7z49
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Potentially Limitless Chiral Pool via Conglomerate Crystallisation: Unidentified Spontaneous Resolution in the CSD.

, Authors: Mark Walsh, James Barclay, Callum Begg, Jinyi Xuan, Matthew Kitching
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-3g59b
 
Category: Polymer Science
,
Working Paper
, Title:

Biocompatibility and Physiological Thiolytic Degradability of Radically-made Thioester-functional Copolymers

, Authors: Nathaniel Bingham, Qamar Nisa, Priyanka Gupta, Neil Young, Eirini Velliou, Peter Roth
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-249z5
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Diels-Alder reaction of chitin derived 3-acetamido-5-acetylfuran

, Authors: Rafael Gomes, Juliana Pereira, João Ravasco, João Vale, Fausto Queda
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-rf825
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Online Hydrophilic Interaction Chromatography (HILIC) Enhanced Top-Down Mass Spectrometry Characterization of SARS-Cov-2 Spike Receptor Binding Domain

, Authors: Jesse Wilson, Aivett Bilbao, Juan Wang, Yen-Chen Liao, Dusan Velickovic, Roza Wojcik, Marta Passamonti, Rui Zhao, Andrea Gargano, Vincent Gerbasi, Ljiljana Pasa-Tolic, Scott Baker, Mowei Zhou
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-v09m6
 
Category: Polymer Science
,
Working Paper
, Title:

Hierarchically Engineered Nanostructures from Compositionally Anisotropic Molecular Building Blocks

, Authors: Ruiqi Liang, Yazhen Xue, Xiaowei Fu, An Le, Qingliang Song, Yicheng Qiang, Qiong Xie, Ruiqi Dong, Zehao Sun, Chinedum Osuji, Jeremiah Johnson, Weihua Li, Mingjiang Zhong
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-tn528
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A new amino acid for improving permeability and solubility in macrocyclic peptides through side chain-to-backbone hydrogen bonding.

, Authors: Jaru Taechalertpaisarn, Satoshi Ono, Okimasa Okada, Timothy C. Johnstone, R. Scott Lokey
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-twtjl
 
Category: Catalysis
,
Working Paper
, Title:

Molecular Inhibition for Selective CO2 Conversion

, Authors: Charles Creissen, José Guillermo Rivera de la Cruz, Dilan Karapinar, Dario Taverna, Moritz Schreiber, Marc Fontecave
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-63b91
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Single excitation energies obtained from the ensemble HOMO-LUMO gap: exact results and approximations

, Authors: Tim Gould, Zahed Hashimi, Leeor Kronik, Stephen Dale
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-786fk
 
Category: Chemical Education
,
Working Paper
, Title:

A method for determining stoichiometric coefficients using minors of a matrix

, Authors: Rainier Lombaard
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2021-875wn-v4
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Synthetic Studies with the Brevicidine and Laterocidine Lipopeptide Antibiotics Including Analogues with Enhanced Properties and in vivo Efficacy

, Authors: Karol Al-Ayed, Ross D. Ballantine, Michael Hoekstra, Samantha Bann, Charlotte Wesseling, Alexander Bakker, Zheng Zhong, Yongxin Li, Mario van der Stelt, Stephen Cochrane, Nathaniel Martin
Version undefined posted 10 January 2022
Posted
Jan 10, 2022
10.26434/chemrxiv-2022-15r0h-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Persistence Diagrams to Visualise Damage to Biological Networks

, Authors: Matthew Bailey, Mark Wilson
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-k4thc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Novel copolymers of styrene. 15. Halogen ring-disubstituted propyl 2-cyano-3-phenyl-2-propenoates

, Authors: Christopher R. Savittieri, Shechinah M. Tinsley, Andrew J. Diehn, Fatema Hai, Kara E. Humanski, Eric J. Kempke, Benjamin Y. Killam, Jimmy Kozeny, Evana W. Makhoul, Molly C. Obert, Anthony C. Parisi, Victoria C. Parrilli, Gregory Kharas
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-3slv9
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Virtual-Ligand-Assisted Screening Strategy to Discover Enabling Ligands for Transition Metal Catalysis

, Authors: Wataru Matsuoka, Yu Harabuchi, Satoshi Maeda
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-xv0qx
 
Category: Catalysis
,
Working Paper
, Title:

Predicting Ruthenium Catalysed Hydrogenation of Esters using Machine Learning

, Authors: Challenger Mishra, Niklas von Wolff, Abhinav Tripathi, Eric Brémond, Annika Preiss, Amit Kumar
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-t1zsn
 
Category: Catalysis
,
Working Paper
, Title:

Frequency Response Analysis of the Unsteady-State CO/CO2 Methanation Reaction: An Experimental Study

, Authors: Dominik Meyer, Jannik Schumacher, Jens Friedland, Robert Güttel
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-zrnbx
 
Category: Energy
,
Working Paper
, Title:

Sooting tendencies of diesel fuel component mixtures follow a linear mixing rule

, Authors: Zhanhong Xiang, Karnsiree Chen, Charles McEnally, Lisa Pfefferle
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-xrgnf
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Water Interaction with Fe2NiP Schreibersite (110) Surface: a Quantum Mechanical Atomistic Perspective

, Authors: Stefano Pantaleone, Marta Corno, Albert Rimola, Nadia Balucani, Piero Ugliengo
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-cdm5z
 
Category: Physical Chemistry
,
Working Paper
, Title:

Dynamics of small molecules within the F127 PEO-PPO-PEO triblock copolymer gel and sol phases studied at the molecular scale

, Authors: Suma S. Thomas, Helia Hosseini-Nejad, Cornelia Bohne
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-s0p9c
 
Category: Analytical Chemistry
,
Working Paper
, Title:

A quantitive microscale dynamic column breakthrough apparatus for measurement of unary and binary adsorption equilibrium on milligram quantities of adsorbent

, Authors: Nicholas Wilkins, James Sawada, Arvind Rajendran
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-9hbr7
 
Category: Catalysis
,
Working Paper
, Title:

Breaking The Monotony: Cobalt and Maleimide as a New Entrant to the Catellani Reaction

, Authors: Tanmayee Nanda, Shyam Kumar Banjare, Supreeth Prasad, Pragati Biswal, Lokesh Gupta, Bedadyuti Vedvyas Pati, Smruti Ranjan Mohanty, Dean J Tantillo, Ponneri C. Ravikumar
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-l355m
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Cytochrome P460 Cofactor Maturation Involves a Peroxide- Dependent Post-Translational Modification

, Authors: Rachael Coleman, Melissa Bollmeyer, Sean Majer, Silas Ferrao, Kyle Lancaster
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-p2hnp
 
Category: Physical Chemistry
,
Working Paper
, Title:

Probing dissolved CO2(aq) in aqueous solutions for CO2 electro-reduction and storage

, Authors: Jiachen Li, Jinyu Guo, Hongjie Dai
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-jh9d6
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

AutoSolvate: A Toolkit for Automating Quantum Chemistry Design and Discovery of Solvated Molecules

, Authors: Eugen Hruska, Ariel Gale, Xiao Huang, Fang Liu
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-px3r8
 
Category: Materials Chemistry
,
Working Paper
, Title:

Stereoselective Nanocarbon Imides Featuring 12-fold [5]helicenes

, Authors: Guogang Liu, Marvin Nyenhuis, Dong Meng, Nikos L. Doltsinis, Yan Li, Zhaohui Wang, He Tian
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-71rkz
 
Category: Catalysis
,
Working Paper
, Title:

Monitoring Catalytic 2-Propanol Oxidation over Co3O4 Nanowires via In Situ Photoluminescence Spectroscopy

, Authors: Julian Klein, Laura Kampermann, Jannik Korte, Maik Dreyer, Eko Budiyanto, Harun Tüysüz, Klaus Friedel Ortega, Malte Behrens, Gerd Bacher
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-tcw7k
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Changes in chemical composition and copepod toxicity during petroleum photooxidation

, Authors: Samuel Katz, Haining Chen, David Fields, Erin Beirne, Phoebe Keyes, Greg Drozd, Christoph Aeppli
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-8fhnh
 
Category: Nanoscience
,
Working Paper
, Title:

Temperature and curvature-dependent thermal interface conductance between nanoscale-gold and water from molecular simulation

, Authors: Blake Wilson, Steven Nielsen, Jaona Randrianalisoa, Zhenpeng Qin
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-30jv2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Order beyond a monolayer: the story of two 4,4’-bipyridine layers on the Sb(111) | ionic liquid interface

, Authors: Heigo Ers, Liis Siinor, Carolin Siimenson, Enn Lust, Piret Pikma
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-5lcrq
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Carbon Dioxide Capture Chemistry of Amino Acid Functionalized Metal-Organic Frameworks in Humid Flue Gas

, Authors: Hao Lyu, Oscar Iu-Fan Chen, Nikita Hanikel, Mohammad I. Hossain, Robinson W. Flaig, Xiaokun Pei, Ameer Amin, Mark D. Doherty, Rebekah K. Impastato, T. Grant Glover, David R. Moore, Omar M. Yaghi
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2021-51rbb-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Measuring anion binding at biomembrane interfaces

, Authors: Xin Wu, Patrick Wang, William Lewis, Yun-Bao Jiang, Philip Alan Gale
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2021-6w803-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transition Metal Catalyst Free Cross-Coupling Reaction of Tertiary Propargylic Alcohols with Hetero-Areneboronic Acids

, Authors: Jian-Fei Bai, Jianbo Tang, Xiaolong Gao, Zhi-Jiang Jiang, Jia Chen, Zhanghua Gao
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2021-rbm7n-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Improving machine learning performance on small chemical reaction data with unsupervised contrastive pretraining

, Authors: Mingjian Wen, Samuel M. Blau, Xiaowei Xie, Shyam Dwaraknath, Kristin A. Persson
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2021-xr8tf-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Protonation-Induced Charge Transfer and Polaron Formation in Organic Semiconductors Doped by Lewis Acids

, Authors: Fabian Bauch, Chuanding Dong, Stefan Schumacher
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-b1qp5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Next-generation biomonitoring of the early-life chemical exposome in neonatal and infant development

, Authors: Thomas Jamnik, Mira Flasch, Dominik Braun, Yasmin Fareed, Daniel Wasinger, David Seki, David Berry, Angelika Berger, Lukas Wisgrill, Benedikt Warth
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-kwv4b
 
Category: Physical Chemistry
,
Working Paper
, Title:

Identifying the "true" repeat unit of a copolymer using time-resolved electron paramagnetic resonance spectroscopy: a case study involving PNDIT2, NDI-T2 and T-NDI-T

, Authors: Clemens Matt, Rukiya Matsidik, Deborah L. Meyer, Mirjam Schröder, Michael Sommer, Till Biskup
Version undefined posted 11 January 2022
Posted
Jan 11, 2022
10.26434/chemrxiv-2022-jwv10
 
Category: Materials Chemistry
,
Working Paper
, Title:

Revisiting the Role of Charge Transfer and Local Excitations in Thermally Activated Delayed Fluorescence

, Authors: Leonardo Evaristo de Sousa, Piotr de Silva
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-pq978
 
Category: Materials Science
,
Working Paper
, Title:

Lipid-Head-Polymer-Tail Chimeric Nanovesicles

, Authors: Kan Hu, Aoyuan Cheng, Dingcheng Zhou, Yi Luo, Guoqing Zhang
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-lcmdp
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Electrochemical oscillatory baffled reactors fabricated with additive manufacturing for efficient continuous-flow oxidations

, Authors: Elena Alvarez, Maria Romero-Fernandez, Diego Iglesias, Raul Martinez-Cuenca, Obinna Okafor, Astrid Delorme, Pedro Lozano, Ruth Goodridge, Francesca Paradisi, Darren A. Walsh, Víctor Sans
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2021-nlltl-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Total In Vitro Biosynthesis of the Thioamitide Thioholgamide and Investigation of the Pathway

, Authors: Asfandyar Sikandar, Maria Lopatniuk, Andriy Luzhetskyy, Rolf Müller, Jesko Koehnke
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-4tzsr
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

, Authors: Jan Řezáč
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-pl3r8
 
Category: Physical Chemistry
,
Working Paper
, Title:

Heavy-Atom Tunneling in the Covalent/Dative Bond Complexation of Cyclo[18]carbon–piperidine

, Authors: Ashim Nandi, Gershom (Jan M.L.) Martin
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-dh6bh
 
Category: Catalysis
,
Working Paper
, Title:

Synthesis and Characterization of Novel PEPPSI type Pd–BICAAC Complexes

, Authors: Márton Nagyházi, Balázs Almási, Ádám Lukács, Attila Bényei, Tibor Nagy, Sándor Kéki, Róbert Tuba
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-0m443
 
Category: Materials Chemistry
,
Working Paper
, Title:

Gradually Fe-doped Co3O4 nanoparticles in 2-propanol and water oxidation catalysis with single laser pulse resolution.

, Authors: Swen Zerebecki, Kai Schott, Soma Salamon, Joachim Landers, Eko Budiyanto, Heiko Wende, Harun Tüysüz, Stephan Barcikowski, Sven Reichenberger
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-xmh55
 
Category: Analytical Chemistry
,
Working Paper
, Title:

How Impurities Responsible for Recalls Emerge in Hand Sanitizers

, Authors: Farsheed Shahbazi-Raz, Neda Mashhadi, Bukola R. Aremu, Paul Tucci, Justin Binder, John F. Trant
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-3cz25
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Computation of Oxidation Potentials of Solvated Nucleobases by Static and Dynamic Multilayer Approaches

, Authors: Jesús Lucia-Tamudo, Gustavo Cárdenas, Nuria Anguita-Ortiz, Sergio Díaz-Tendero, Juan J. Nogueira
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-629k2
 
Category: Polymer Science
,
Working Paper
, Title:

Protein charge parameters that influence stability and cellular internalization of polyelectrolyte complex micelles

, Authors: Rachel Kapelner, Allie Obermeyer
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-xmnrb
 
Category: Energy
,
Working Paper
, Title:

Photocatalytic overall water splitting under visible light enabled by a particulate conjugated polymer loaded with iridium

, Authors: Yang Bai, Chao Li, Lunjie Liu, Yuichi Yamaguchi, Bahri Mounib, Haofan Yang, Adrian Gardner, Martijn Zwijnenburg, Nigel Browning, Alexander Cowan, Akihiko Kudo, Andrew Cooper, Reiner Sebastian Sprick
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-8vr18
 
Category: Catalysis
,
Working Paper
, Title:

Dearomative Michael addition involving enals and 2-nitrobenzofurans realized under NHC-catalysis

, Authors: Mateusz Dyguda, Anna Skrzyńska, Lesław Sieroń, Łukasz Albrecht
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-jktz4
 
Category: Catalysis
,
Working Paper
, Title:

Highly Durable Graphene Monolayer Electrode on Insulating Substrate under Long-term Hydrogen Evolution Cycling

, Authors: Michel Wehrhold, Tilmann J Neubert, Tobias Grosser, Kannan Balasubramanian
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-qbxjs
 
Category: Catalysis
,
Working Paper
, Title:

Asymmetric Defluoroallylation of 4-Trifluoromethylpyridines Enabled by Umpolung C-F Bond Activation

, Authors: Fei-Yu Zhou, Lei Jiao
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-kk0ww
 
Category: Organic Chemistry
,
Working Paper
, Title:

An Unexpected Dual-Emissive Luminogen: Tunable Aggregation-Induced Emission with Cyan-White-Red Colors, Stable Inherent Chirality, and Enhanced Chiroptical Property

, Authors: Pingwu Du, Xinyu Zhang, Huiqing Liu, Guilin Zhuang, Shangfeng Yang
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-w343k
 
Category: Catalysis
,
Working Paper
, Title:

Titanium dioxide is Preferred for Photo-catalytic and PEC Applications: Why?

, Authors: Ramasamy Shanmugam, B viswanathan
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-w6z5d
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis and Columnar Organization of Partially Fluorinated Dehydrobenz[18]annulenes

, Authors: Sumitra Karki, Lucas J. Karas, Xiqu Wang, Judy I. Wu, Ognjen Š. Miljanić
Version undefined posted 12 January 2022
Posted
Jan 12, 2022
10.26434/chemrxiv-2022-lj6br
 
Category: Materials Chemistry
,
Working Paper
, Title:

Fullerene-Tetrabenzofluorene (C60-TBF) in Multivalent Photosensitisation for Enhanced ZnO-based Photo-catalysts: Mono vs. Hexakis Adduct

, Authors: Munusamy Krishnamurthy, Philip Hope, P Ramar, A. A. Boopathi, Srinivasan Sampath, Marc K. Etherington, Alyssa-Jennifer Avestro, debasis samanta
Version undefined posted 13 January 2022
Posted
Jan 13, 2022
10.26434/chemrxiv-2022-w0hg4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Designing multifunctional CoOx layers for efficient and stable electrochemical energy conversion

, Authors: Matthias Kuhl, Alex Henning, Lukas Haller, Laura Wagner, Chang-Ming Jiang, Verena Streibel, Ian Sharp, Johanna Eichhorn
Version undefined posted 13 January 2022
Posted
Jan 13, 2022
10.26434/chemrxiv-2022-23ck4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Nitrile IR intensities characterize electric fields and hydrogen bonding in protic, aprotic, and protein environments

, Authors: Jared Bryce Weaver, Jacek Kozuch, Jacob M. Kirsh, Steven G. Boxer
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-6hqd3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Increasing the oxidation power of TCNQ by coordination of the fluorinated Lewis acid B(C6F5)3

, Authors: Paul Anton Albrecht, Susanne Margot Rupf, Malte Sellin, Johanna Schlögl, Sebastian Riedel, Moritz Malischewski
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-pjm8s
 
Category: Physical Chemistry
,
Working Paper
, Title:

Real-Space Interpretation of Interatomic Charge Transfer and Electron Exchange Effects by Combining Static and Kinetic Potentials and Associated Vector Fields

, Authors: Sergey A. Shteingolts, Adam I. Stash, Vladimir G. Tsirelson, Robert R. Fayzullin
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-zdr2h
 
Category: Materials Chemistry
,
Working Paper
, Title:

Acid-in-clay electrolyte for wide-temperature-range and long-cycle proton batteries

, Authors: Shitong Wang, Heng Jiang, Yanhao Dong, David Clarkson, He Zhu, Charles Settens, Yang Ren, Thanh Nguyen, Fei Han, Weiwei Fan, So Yeon Kim, Jianan Zhang, Weijiang Xue, Sean Sandstrom, Guiyin Xu, Emre Tekoglu, Mingda Li, Sili Deng, Qi Liu, Steven Greenbaum, Xiulei Ji, Tao Gao, Ju Li
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-jlqbb
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A photo-responsive modulation of trans-zeatin

, Authors: Liang Cheng, Xin Sun, Li Liu
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-d5x5j-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanochemically Synthesised Dicyanamide Hybrid Organic-Inorganic Perovskites and their Melt-Quenched Glasses

, Authors: Lauren N. McHugh, Michael F. Thorne, Ashleigh M. Chester, Martin Etter, Krunoslav Užarević, Thomas D. Bennett
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-983h7
 
Category: Catalysis
,
Working Paper
, Title:

Micellar photocatalysis enables divergent C-H arylation and N dealkylation of benzamides via N-acyliminium cations

, Authors: Martyna Cybularczyk-Cecotka, Jędrzej Predygier, Stefano Crespi, Joanna Szczepanik, Maciej Giedyk
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2021-fm09s-v2
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Oxidative Addition of Aryl Halides to a Ni(I)-Bipyridine Complex

, Authors: Stephen Ting, Wendy Williams, Abigail Doyle
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-m8xj2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Manifestation of Energy and Entropy of Particles in a Box

, Authors: Mohsen Farshad
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-r5kr5
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic One-Carbon Ring Expansion of Aziridines to Azetidines via a Highly Enantioselective [1,2]-Stevens Rearrangement

, Authors: David Miller, Ravi Lal, Luca Marchetti, Frances Arnold
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2021-8fq9b-v3
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

We Are Never Ever Getting (back to) Ideal Symmetry: Structure and Luminescence in a Ten-Coordinated Europium(III) Sulfate Crystal

, Authors: Maria Storm Thomsen, Andy Sode Anker, Laura Kacenauskaite, Thomas Just Sørensen
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-0cbms-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis, Reactivity, and Properties of Benz[a]azulenes via [8 + 2] Cycloaddition of 2H-cyclohepta[b]furan-2-ones with an Enamine

, Authors: Taku Shoji, Akari Yamazaki, Ryuzi Katoh, Konomi Shimamura, Rina Sakai, Masafumi Yasunami, Tetsuo Okujima, Shunji Ito
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-p2kt2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

, Authors: Giovanni Li Manni, Oskar Weser, Niklas Liebermann, Daniel Kats, Ali Alavi
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-tjd6j
 
Category: Physical Chemistry
,
Working Paper
, Title:

Local thermodynamics of alcohols from THz-calorimetry: Spectroscopic fingerprints of entropic loss and enthalpic gain

, Authors: Simone Pezzotti, Federico Sebastiani, Eliane P. van Dam, Sashary Ramos, Valeria Conti Nibali, Gerhard Schwaab, Martina Havenith
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-7wkv6
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Detection of Few Hydrogen Peroxide Molecules using Self-Reporting Fluorescent Nanodiamond Quantum Sensors

, Authors: Yingke Wu, Priyadharshini Balasubramanian, Zhenyu Wang, Jaime A. S. Coelho, Mateja Prslja, Martin B. Plenio, Fedor Jelezko, Tanja Weil
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-3p3sd
 
Category: Materials Science
,
Working Paper
, Title:

Periplasmic bacterial biomineralization of copper sulfide nanoparticles

, Authors: Yeseul Park, Zohar Eyal, Péter Pekker, Daniel M. Chevrier, Christopher T. Lefèvre, Pascal Arnoux, Jean Armengaud, Caroline L. Monteil, Assaf Gal, Mihály Pósfai, Damien Faivre
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-9q05h-v2
 
Category: Catalysis
,
Working Paper
, Title:

The Role of Homoaromaticity in the Tropylium-Catalyzed Carboxylic Acid O-H Insertion with Diazoesters

, Authors: Anakuthil Anoop, Venkataraman Ganesh
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-lmskx-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

From simple to complex crystal chemistry in the RE−Au−Tt systems (RE = La, Ce, Pr, Nd, Ho; Tt = Ge, Sn, Pb)

, Authors: Sogol Lotfi, Roy Arrieta, Gordon Peterson, Pablo Delgado, Jakoah Brgoch
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-nkj0n
 
Category: Catalysis
,
Working Paper
, Title:

Enzyme-Independent Interaction of Pyridoxal-5’-Phosphate with Cysteine

, Authors: Prajakatta Mulay, Cindy Chen, Vijay Krishna
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-2mhdr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Augmented Magnetic Response and Spin-Transfer in Copper Corrole/Graphene Hybrids - A DFT Study

, Authors: Kerry Wrighton-Araneda, Diego Cortés-Arriagada, Paulina Dreyse, Simon Pascal, Gabriel Canard, Luis Sanhueza
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-vxh1x
 
Category: Physical Chemistry
,
Working Paper
, Title:

Characterizing Dark State Kinetics and Single Molecule Fluorescence of FusionRed and FusionRed-MQ at Low Irradiances

, Authors: Srijit Mukherjee, Connor Thomas, Ryan Wilson, Emma Simmerman, ShengTing Hung, Ralph Jimenez
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-2dr03
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Alternative Perspective on Rapid Wine Oxidation through Changes in Gas-Phase Volatile Concentrations, Highlighted by Matrix Component Effects

, Authors: Wenyao Zhu, Frank Benkwitz, Paul Kilmartin
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-q6pfj
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Towards Identification of Protein-Protein Interaction Stabilizers via Inhibitory Peptide-Fragment Hybrids Using Templated Fragment Ligation

, Authors: Sonja Srdanovic, Zsofia Hegedus, Stuart Warriner, Wilson Andrew
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-wr02f
 
Category: Energy
,
Working Paper
, Title:

Thermal-electrochemical parameters of a high energy lithium-ion cylindrical battery

, Authors: Kieran O'Regan, Ferran Brosa Planella, W. Dhammika Widanage, Emma Kendrick
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-d2q4n
 
Category: Organic Chemistry
,
Working Paper
, Title:

TADF/RTP OLED organic emitters based on concaved N-PAHs with tunable intrinsic D-A electronic structure

, Authors: Jakub Wagner, Paola Zimmermann Crocomo, Michał Kochman, Adam Kubas, Przemysław Data, Marcin Lindner
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2021-dt3j3-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Connecting the Geometric and Electronic Structures of the Nitrogenase Iron–Molybdenum Cofactor through Site-selective Labeling

, Authors: Edward Badding, Suppachai Srisantitham, Dmitriy Lukoyanov, Brian Hoffman, Daniel Suess
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-m57j9
 
Category: Materials Chemistry
,
Working Paper
, Title:

Morphology and growth habit of a new flux-grown layered semiconductor KBiS2 revealed by diffraction-contrast tomography

, Authors: Kejian Qu, Hrishikesh Bale, Zachary Riedel, Junehu Park, Leilei Yin, Andre Schleife, Daniel Shoemaker
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-qjs5v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Light-driven catalyst-free access to phthalazines: Merging two metal-free domino reactions in one-pot

, Authors: Anton Guryev, Florian Schuster, Svetlana Tsogoeva
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-j4xvz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Assessing the Interplay Between Functional-Driven and Density-Driven Errors in DFT Models of Water

, Authors: Etienne Palos, Eleftherios Lambros, Steven Swee, Jie Hu, Saswata Dasgupta, Francesco Paesani
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-rt0m8
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Disposable spectrofluidic devices for attenuated total reflection infrared spectroscopy: characterization sensitivity, spatial resolution and generally applicable to multiple device types

, Authors: Nan Jia, Arthur Daignault Bouchard, Tianyang Deng, Leon Torres de Oliveira, André Bégin-Drolet, Jesse Greener
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-cmpvm
 
Category: Energy
,
Working Paper
, Title:

A biomembrane grown in situ for improved microfluidic microbial fuel cell performance using a pure culture Geobacter sulfurreducens electroactive biofilm

, Authors: Lingling Gong, Mehran Abbaszadeh Amirdehi, Jayesh Sonawane, Nan Jia, Leon Torres de Oliveira, Jesse Greener
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-kx69l
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Quantifying community-wide antimicrobials usage via wastewater-based epidemiology

, Authors: Elizabeth Holton, Natalie Sims, Kishore Jagadeesan, Richard Standerwick, Barbara Kasprzyk-Hordern
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-pdsf4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Optical 4D oxygen mapping of microperfused tissue models with tunable in vivo-like 3D oxygen microenvironments

, Authors: Milan Finn Wesseler, Mathias Nørbæk Johansen, Aysel Kiziltay, Kim Mortensen, Niels Bent Larsen
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-fdsdx
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Are Vanadium Intermediates Suitable Mimics in Non-Heme Iron Enzymes? An Electronic Structure Analysis

, Authors: Vyshnavi Vennelakanti, Rimsha Mehmood, Heather Kulik
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-sgxr4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Transition metal and radical free 1,2-dicarbofunctionalisation of 1,1-arylboryl alkenes through dual C(sp3)-C(sp3) bond formation

, Authors: Elena Fernandez, Oriol Salvado, Sara Gonzalez
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-vrsfr
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Cyclic 5-Membered Disulfides Are Not Selective Substrates of Thioredoxin Reductase, but Are Opened Nonspecifically

, Authors: Jan Felber, Lena Poczka, Karoline Scholzen, Lukas Zeisel, Martin S. Maier, Sander Busker, Ulrike Theisen, Christina Brandstädter, Katja Becker, Elias Arnér, Julia Ahlfeld, Oliver Thorn-Seshold
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-12k2f-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

The Effect of Chemical Representation on Active Machine Learning Towards Closed-Loop Optimization

, Authors: Alexander Pomberger, Antonio Pedrina McCarthy, Ahmad Khan, Simon Sung, Connor Taylor, Matthew Gaunt, Lucy Colwell, David Walz, Alexei Lapkin
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-htmn0-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Steered Molecular Dynamics Study of the Age-related Stiffening of the Crystalline Lens

, Authors: Ewa Golas, Leslie Glasser, Harold A. Scheraga
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-jz11p
 
Category: Nanoscience
,
Working Paper
, Title:

An infectious virus-like particle built on a programmable icosahedral DNA framework

, Authors: Yang Yang, Yunyun Xu, Yuhe Yang, Qian Shi, Andrew Ward, Wei Wang
Version undefined posted 17 January 2022
Posted
Jan 17, 2022
10.26434/chemrxiv-2022-20s93
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Hybridizing organic chemistry and synthetic biology reaction networks for optimizing synthesis routes

, Authors: Chonghuan Zhang, Alexei Lapkin
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-hh2nr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Cascade C‒H-Activated Polyannulations toward Ring-Fused Heteroaromatic Polymers for Intracellular pH Mapping and Cancer Cell Killing

, Authors: Kang Wang, Saisai Yan, Ting Han, Qian Wu, Neng Yan, Miaomiao Kang, Jinyin Ge, Dong Wang, Ben Zhong Tang
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-tt8fm
 
Category: Nanoscience
,
Working Paper
, Title:

DNA-Liposome Hybrid Carriers for Triggered Cargo Release

, Authors: Kevin N. Baumann, Tim Schröder, Prashanth S. Ciryam, Diana Morzy, Philip Tinnefeld, Tuomas P. J. Knowles, Silvia Hernández-Ainsa
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-x731g-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effects of fluoride salt addition to the physico-chemical properties of the MgCl2-NaCl-KCl heat transfer fluid : a molecular dynamics study

, Authors: Weiguang Zhou, Yanping Zhang, Mathieu Salanne
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2021-kjqcx-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Metal–Free Ring–Opening Metathesis Polymerization with Hydrazonium Initiators

, Authors: Phong Quach, Jesse Hsu, Ivan Keresztes, Brett Fors, Tristan Lambert
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-q8n0b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Ion-pairing chromatography and amine derivatization provide complementary approaches for the targeted UPLC-MS analysis of the polar metabolome

, Authors: Virag Sagi-Kiss, Yufeng Li, Matthew Carey, Sarah Grover, Karsten Siems, Francesca Cirulli, Alessandra Berry, Chiara Musillo, Ian Wilson, Elizabeth Want, Jacob Bundy
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2021-j9w16-v2
 
Category: Catalysis
,
Working Paper
, Title:

An Efficient Synthesis of the Bicyclic Darunavir Side Chain Using Chemoenzymatic Catalysis

, Authors: Paul Riehl, Jesmine Lim, James Finnigan, Simon Charnock, Todd Hyster
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-rv8qh-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Construction of axial chirality via asymmetric radical trapping by cobalt under visible light

, Authors: Liang-Qiu Lu, Wen-Jing Xiao, Xuan Jiang, Wei Xiong, Shuang Deng, Fu-Dong Lu, Yue Jia, Qian Yang, Li-Yuan Xue, Xiaotian Qi, Jon A. Tunge
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-v708l
 
Category: Energy
,
Working Paper
, Title:

PbI2 nanocrystal growth by atomic layer deposition of Pb(tmhd)2 and HI

, Authors: Juan-Pablo Correa-Baena, Jacob Vagott, Kathryn Bairley, Carlo Andrea Riccardo Perini, Andres Felipe Castro Mendez, Juanita Hidalgo, Sarah Lombardo, Josh Kacher, Barry Lai
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-0nq0v
 
Category: Organic Chemistry
,
Working Paper
, Title:

Divergent Synthesis of Indolenine and Indoline Ring Systems by Palladium-Catalyzed Asymmetric Dearomatization of Indoles

, Authors: Dong Gao, Lei Jiao
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2021-t61fx-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dark Sulfur: Quantifying unpolymerized sulfur in inverse vulcanized polymers

, Authors: Joseph Dale, Samuel Petcher, Tom Hasell
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-j2k5q
 
Category: Catalysis
,
Working Paper
, Title:

The Ir–OOOO–Ir Transition State and the Mechanism of the Oxygen Evolution Reaction on IrO2(110)

, Authors: Tobias Binninger, Marie-Liesse Doublet
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-038b3
 
Category: Organic Chemistry
,
Working Paper
, Title:

Shape-Assisted Self-Assembly

, Authors: Joseph F. Woods, Lucía Gallego, Pauline Pfister, Mounir Maaloum, Andreas Vargas Jentzsch, Michel Rickhaus
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-7f103
 
Category: Polymer Science
,
Working Paper
, Title:

The relationship between gel mesh and particle size in determining nanoparticle diffusion in hydrogel nanocomposites

, Authors: Paige Moncure, Zoe Simon, Jill Millstone, Jennifer Laaser
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-vq7tt
 
Category: Catalysis
,
Working Paper
, Title:

Not that innocent – ammonium ions boost homogeneous light-driven hydrogen evolution

, Authors: Magdalena Heiland, Ratnadip De, Sven Rau, Benjamin Dietzek-Ivanšić, Carsten Streb
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-l31zf
 
Category: Materials Chemistry
,
Working Paper
, Title:

Elucidating the germanium distribution in ITQ-13 zeolites by density functional theory

, Authors: Michael Fischer, Carlos Bornes, Luís Mafra, João Rocha
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2021-3n170-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Sterically Frustrated Aromatic Enes with Various Colors Originating from Multiple Folded and Twisted Conformations in Crystal Polymorphs

, Authors: Tomohiko Nishiuchi, Seito Aibara, Takuya Yamakado, Ryo Kimura, Shohei Saito, Hiroyasu Sato, Takashi Kubo
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-c69w8
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Poisoning density functional theory with benchmark sets of difficult systems

, Authors: Tim Gould, Stephen Dale
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2022-mwjvk
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Room-Level Ventilation in Schools and Universities

, Authors: V. Faye McNeill, Richard Corsi, J. Alex Huffman, Do Young Maeng, Cathleen King, Robert Klein, Michael Lamore, Shelly Miller, Nga Lee Ng, Paula Olsiewski, Krystal Pollitt, Rachel Segalman, Alex Sessions, Todd Squires, Sabrina Westgate
Version undefined posted 18 January 2022
Posted
Jan 18, 2022
10.26434/chemrxiv-2021-srffp-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Flavonoids from Uvaria alba attenuate LPS-induced inflammatory responses by suppressing NF-κB activation in RAW 264.7 macrophages: In silico and in vitro perspectives

, Authors: Kin Israel Notarte, Mark Tristan Quimque, Imee Macaranas, Abbas Khan, Adriel Pastrana, Oliver Villaflores, Hans Christian Arturo, Delfin Yñigo Pilapil, Sophia Morgan Tan, Dong-Qing Wei, Arlette Wenzel-Storjohann, Deniz Tasdemir, Yung Hyun Choi, Allan Patrick Macabeo
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-276cm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Efficient CPU and GPU implementations of multicenter integrals over long-range operators using Cartesian Gaussian functions

, Authors: Alexander Humeniuk, William Glover
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-7fv49
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

One-Pot Chemical Protein Synthesis Utilizing Fmoc-Masked Selenazolidine to Address the Redox Functionality of Human Selenoprotein F

, Authors: Zhenguang Zhao, Reem Mousa, Norman Metanis
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-fsbk4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hydroxyselenylation and Tethered Silanoxyselenylation of Allylic Silanols

, Authors: SHYAM SATHYAMOORTHI, Harshit Joshi
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-xx1zg
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

The effect of adding eggshell membrane to emulsified meat models with reduced salt in terms of structure, water-holding, and texture

, Authors: Ragni Ofstad, Ulrike Böcker, Vibeke Høst, Katinka R. Dankel, Karen Wahlstrøm Sanden, Mona E. Pedersen, Rune Rødbotten
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-3fqfh
 
Category: Catalysis
,
Working Paper
, Title:

The Importance of Chemical Activation and the Effect of Low Operation Voltage on the Performance of Pt-alloy Fuel Cell Electrocatalysts

, Authors: Matija Gatalo, Alejandro Martinez Bonastre, Leonard-Jean Moriau, Harriet Burdett, Francisco Ruiz-Zepeda, Edwin Hughes, Adam Hodgkinson, Martin Šala, Luka Pavko, Marjan Bele, Nejc Hodnik, Jonathan Sharman, Miran Gaberšček
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-ls3vz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

O(N) Stochastic Evaluation of Many-Body van der Waals Energies in Large Complex Systems

, Authors: Pier Paolo Poier, Louis Lagardère, Jean-Philip Piquemal
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2021-ldqw5-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Techno-economic Analysis of High-Temperature Thermal Energy Storage for On-Demand Heat and Power

, Authors: Peng Peng, Lin Yang, Akanksha Menon, Nathaniel Weger, Ravi Prasher, Hanna Breunig, Sean Lubner
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-3l03r-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Orthogonal DNA barcodes enable the high-throughput screening of sequence-defined polymers

, Authors: Donatien de Rochambeau, Serhii Hirka, Daniel Saliba, Shaun Anderson, Violeta Toader, Michael Dore, Felix Rizzuto, Maureen McKeague, Hanadi Sleiman
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-zms0g
 
Category: Catalysis
,
Working Paper
, Title:

Organocatalytic Enantioselective Synthesis of Bicy-clo[2.2.2]octenones via Oxaziridinium Catalysed ortho-Hydroxylative Phenol Dearomatization

, Authors: Tom D'Arcy, Benjamin Buckley
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-lv85f
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

PhOxi-Seq: Single-nucleotide resolution sequencing of N2-methylation at guanosine in RNA by photoredox catalysis

, Authors: Kimberley Chung, Yasaman Mahdavi-Amiri, Christopher Korfmann, Ryan Hili
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-nx2gg
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Mapping the Proteoform Landscape of Five Human Tissues

, Authors: Bryon Drown, Kevin Jooß, Rafael Melani, Cameron Lloyd-Jones, Jeannie Camarillo, Neil Kelleher
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-svlqz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

N-glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study

, Authors: Alen T Mathew, Anurag TK Baidya, Bhanuranjan Das, Rajnish Kumar
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-5bs5r
 
Category: Materials Chemistry
,
Working Paper
, Title:

Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks

, Authors: Maryam Nurhuda, Carole Perry, Matthew Addicoat
Version undefined posted 19 January 2022
Posted
Jan 19, 2022
10.26434/chemrxiv-2022-k5m14
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ion mobility studies of Pyrroloquinoline Quinone Aza-Crown Ether-Lanthanide Complexes

, Authors: Alexander Schäfer, Violeta Vetsova, Erik Schneider, Manfred Kappes, Michael Seitz, Lena Daumann, Patrick Weis
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2022-n8lbf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The structure and location of 18-crown-6 ether in zeolites RHO and ZK-5

, Authors: Antony Nearchou, Catherine Dejoie, Paul Raithby, Asel Sartbaeva
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2022-c7ldk
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Metal-free Multicomponent Strategy for Amidine Synthesis

, Authors: zayed alassad, Anas Abo Raed, Meital Shema Mizrachi, Mónica Pérez Temprano, Anat Milo
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2022-x515d
 
Category: Energy
,
Working Paper
, Title:

Aluminum Electrodeposition from Chloride-Rich and Chloride-Free Organic Electrolytes

, Authors: Zaher Slim, Erik Menke
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2021-7mfxf-v3
 
Category: Chemical Education
,
Working Paper
, Title:

Measuring Attitude Towards Chemistry, Biology, and Math at a Hispanic-Serving Institution

, Authors: Jordan Chang, Erik Menke
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2021-fpqst-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Theoretical Study of Tridentenes

, Authors: OHMAE TAKAYUKI OHMAE
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2022-1fvp4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Topological reference systems

, Authors: OHMAE TAKAYUKI OHMAE
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2022-3tjvp
 
Category: Energy
,
Working Paper
, Title:

Analytical Approaches for Porous Media Geothermal Power Calculations

, Authors: Daniel T. Birdsell, Benjamin M. Adams, Jonathan D. Ogland-Hand, Jeffrey M. Bielicki, Mark R. Fleming, Martin O. Saar
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2022-93cff
 
Category: Materials Chemistry
,
Working Paper
, Title:

Azo or Not: Crystallographic Insights into β-Naphthol Reds

, Authors: Matthew Heaney, Daniel Unruh, Tomce Runcevski
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2022-s8d0f
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photouncaging of Carboxylic Acids from Cyanine Dyes with Near-Infrared Light

, Authors: Hana Janeková, Marina Russo, Peter Stacko
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2022-g16fd
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Robust dicopper(I) µ-boryl complexes supported by a dinucleating naphthyridine-based ligand

, Authors: Pablo Ríos, Matthew S. See, Rex C. Handford, T. Don Tilley
Version undefined posted 20 January 2022
Posted
Jan 20, 2022
10.26434/chemrxiv-2022-t86ws
 
Category: Physical Chemistry
,
Working Paper
, Title:

Ultrafast Transient Infrared for Probing Trapping States in Hybrid Perovskite Films

, Authors: Ahmed El-Zohry, Bekir Türedir, Abdullah Alsalloum, Partha Maity, Osman Bakr, Boon Ooi, Omar Abdelsaboor
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2022-3kptj
 
Category: Catalysis
,
Working Paper
, Title:

Arylboronic Acids Catalyzed Upgrade of Glucosamines for Deoxyfructosazine and Insights on Reaction Mechanism

, Authors: Meifeng Wang, Gan Zhu, Yiqun Li, Liuqun Gu
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2021-jmk6d-v4
 
Category: Catalysis
,
Working Paper
, Title:

Imidazole Promoted Efficient Anomerization of β-D-Glucose Pentaacetate in Solid State and Reaction Mechanism

, Authors: Meifeng Wang, Liyin Zhang, Yiqun Li, Liuqun Gu
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2021-nhqq2-v5
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Proteoform-selective imaging of tissues using mass spectrometry

, Authors: Manxi Yang, Hang Hu, Pei Su, Paul M. Thomas, Jeannie M. Camarillo, Joseph B. Greer, Bryan P. Early, Ryan T. Fellers, Neil L. Kelleher, Julia Laskin
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2021-wtjm2-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Degradable Polystyrene via the Cleavable Comonomer Approach

, Authors: Noémie Gil, Baptiste Caron, Didier Siri, Julien Roche, Slim Hadiouch, Douriya Khedaioui, Stephane Ranque, Carole Cassagne, Damien Montarnal, Didier Gigmes, Catherine Lefay, Yohann Guillaneuf
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2022-78t5s
 
Category: Catalysis
,
Working Paper
, Title:

High-entropy oxides for the oxygen evolution reaction

, Authors: Katrine Svane, Jan Rossmeisl
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2022-7wwnh
 
Category: Catalysis
,
Working Paper
, Title:

Electrocatalytic Oxidation of Dinitrogen to Nitric Acid via Direct Ten–Electron Transfer Using Manganese Phthalocyanine

, Authors: Uttam Ghorai, Ashadul Adalder, Sourav Paul, Biswajit Ghorai, Samadhan Kapse, Ranjit Thapa, Abharana N
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2022-gcq4k
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ANN-based Drug-isolate-fold-change model predicting the resistance profiles of HIV-1 protease inhibitors

, Authors: Huseyin Tunc, Serdar Durdagi, Murat Sari, Seyfullah Kotil
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2022-h5krl
 
Category: Polymer Science
,
Working Paper
, Title:

Modelling mercury sorption of a polysulfide coating made from sulfur and limonene

, Authors: Max Worthington, Ismi Yusrina Muhti, Maximilian Mann, Zhongfan Jia, Anthony Miller, Justin Chalker
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2022-ss450
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Importance of Molecular Symmetry for Enantiomeric Excess Recognition by NMR

, Authors: Karolis Norvaisa, John E. O'Brien, Irina Osadchuk, Brendan Twamley, Victor Borovkov, Mathias O. Senge
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2022-xg9bd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Dispersion Corrected r2SCAN Based Global Hybrid Functionals: r2SCANh, r2SCAN0, and r2SCAN50

, Authors: Markus Bursch, Hagen Neugebauer, Sebastian Ehlert, Stefan Grimme
Version undefined posted 21 January 2022
Posted
Jan 21, 2022
10.26434/chemrxiv-2021-cn8lp-v2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

Novel Classification of Mono-Molecular Odorants using Standardized Semantic Profiles

, Authors: Andrew Thieme, Daniel Korn, Vinicius Alves, Eugene Muratov, Alexander Tropsha
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-h64sb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

A Polarizable Cationic Dummy Metal Ion Model

, Authors: Ali Rahnamoun, Kurt A. O'Hearn, Mehmet Cagri Kaymak, Zhen Li, Kenneth M. Merz, Jr., Hasan Metin Aktulga
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-1fcdk
 
Category: Catalysis
,
Working Paper
, Title:

Regulating Internal Electric Field by Breaking Symmetry in Polymeric Photocatalysts for Visible-Light-Driven Disinfection

, Authors: Dawei Zhang, Xiangrong Li, Yukun Yan, Zihao Rei Gao, Hanwen Wang, Jinsong Zhang, Jun Xiao
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-d673f
 
Category: Catalysis
,
Working Paper
, Title:

Multimodal Plasmonic Hybrids: Efficient and Selective Photocatalysts

, Authors: Yoel Negrín-Montecelo, Xiang-Tian Kong, Lucas Besteiro, Enrique Carbo-Argibay, Zhiming Wang, Moisés Pérez-Lorenzo, Alexander Govorov, Miguel Comesana-Hermo, Miguel A. Correa-Duarte
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2021-9nsft-v2
 
Category: Materials Science
,
Working Paper
, Title:

Supramolecular Plastics Processed from Small Molecule-based Coacervates

, Authors: Jingjing Yu, Da'wei Qi, Ermei Mäkilä, Lippo Lassila, Anastassios Papageorgiou, Markus Peurla, Jessica Rosenholm, Zhao Zhao, Pekka Vallittu, Sirpa Jalkanen, Chunman Jia, Jianwei Li
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-snwcn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Data-Driven Identification of Metal-free Orthogonal Bioorthogonal Cycloaddition Pairs

, Authors: Jaime A. S. Coelho, Joao M. J. M. Ravasco
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-tqh6t
 
Category: Catalysis
,
Working Paper
, Title:

Photoredox α-Arylation of cyclic ketones

, Authors: MdMubarak Hossain, Aslam Shaikh, Jules Moutet, thomas Gianetti
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2021-gsq6s-v3
 
Category: Materials Science
,
Working Paper
, Title:

Reprocessing Zamak laryngoscope blades into new instrument parts; an ‘all-in-one’ experimental study

, Authors: Bart van Straten, Brian Tantuo, Jenny Dankelman, Nicolaas (H.) Sperna Weiland, Bendiks-Jan Boersma, Tim Horeman
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-mkjl9-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Actives-Based Receptor Selection Strongly Increases Success Rate in Structure-Based Drug Design and Leads to Identification of 22 Unique Potent Cancer Inhibitors

, Authors: Eric R. Hantz, Steffen Lindert
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-gjcxs
 
Category: Materials Science
,
Working Paper
, Title:

Machine Learning on a Robotic Platform for the Design of Polymer-Protein Hybrids

, Authors: Matthew Tamasi, Roshan Patel, Carlos Borca, Shashank Kosuri, Heloise Mugnier, Rahul Upadhya, N. Sanjeeva Murthy, Michael Webb, Adam Gormley
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-x2qdz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Analytic High-Order Energy Derivatives for Metal Nanoparticle-Mediated Infrared and Raman Scattering Spectra within the Framework of Quantum Mechanics/Molecular Mechanics Model with Induced Charges and Dipoles

, Authors: Zheng Pei, Yuezhi Mao, Yihan Shao, Wanzhen Liang
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-dwdp4
 
Category: Physical Chemistry
,
Working Paper
, Title:

Surface structures from NH3 chemisorption in CVD and ALD of AlN, GaN and InN films

, Authors: Karl Rönnby, Henrik Pedersen, Lars Ojamäe
Version undefined posted 24 January 2022
Posted
Jan 24, 2022
10.26434/chemrxiv-2022-vd4v1
 
Category: Materials Chemistry
,
Working Paper
, Title:

Regioselective access to orthogonal Diels-Alder C60 bis-adducts and tris-heteroadducts via avant-garde supramolecular mask strategy

, Authors: Míriam Pujals, Tània Pèlachs, Carles Fuertes-Espinosa, Teodor Parella, Marc Garcia-Borràs, Xavi Ribas
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-ckrjp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Appraisal of dispersion damping functions for the effective fragment potential method

, Authors: Kevin Carter-Fenk, John Herbert
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-hngjc
 
Category: Organic Chemistry
,
Working Paper
, Title:

Computational Design, Synthesis and Photochemistry of Cy7-PPG, an Efficient NIR-activated Photolabile Protecting Group for Therapeutic Applications

, Authors: Georgios Alachouzos, Albert M. Schulte, Anirban Mondal, Wiktor Szymanski, Ben L. Feringa
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-4kmm4
 
Category: Analytical Chemistry
,
Working Paper
, Title:

On the Separation of Enantiomers by Drift Tube Ion Mobility Spectrometry

, Authors: Roberto Fernandez-Maestre, Markus Doerr
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-90b49-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

An Interpretable Machine Learning model for Selectivity of Small Molecules against Homologous Protein Family

, Authors: Sarveswara Rao Vangala, Navneet Bung, Sowmya Ramaswamy Krishnan, Arijit Roy
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-nzszj-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Deep eutectic solvents comprising creatine and citric acid and their hydrated mixtures

, Authors: Matthew Heaney, Laxmi Adhikari, Asher Siegel, Kyle Pekar, Jonathan Lefton, Claire Lamberti, Pokpong Rungthanaphatsophon, Justin R. Walensky, Gary Baker, Tomce Runcevski
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-gb47v
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Learning relationships between chemical and physical stability for drug development

, Authors: Jonathan Fine, Prageeth R Wijewardhane, Sheik Dawood Beer Mohideen, Katelyn Smith, Jameson Bothe, Yogita Krishnamachari, Alexandra Andrews, Peter Wuelfing, Yong Liu, Gaurav Chopra
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-bxlbr
 
Category: Organic Chemistry
,
Working Paper
, Title:

Photochemistry of Common Xanthene Fluorescent Dyes as Efficient Visible-light Activatable CO-Releasing Molecules

, Authors: Marek Martínek, Lucie Ludvíková, Mária Šranková, Rafael Navrátil, Lucie Muchová, Jiří Huzlík, Libor Vítek, Petr Klán, Peter Šebej
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-pn3x0
 
Category: Organic Chemistry
,
Working Paper
, Title:

M-CPOnes: Transition Metal Complexes with Cyclopropenone-Based Ligands for Light-Triggered Carbon Monoxide Release

, Authors: Marc Lehr, Tjorge Neumann, Christian Näther, Anna McConnell
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-t0bw6
 
Category: Physical Chemistry
,
Working Paper
, Title:

Effects of enzyme-ligand interactions on the photoisomerization of a light-regulated chemotherapeutic drug

, Authors: Ruibin Liang, Amirhossein Bakhtiiari
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-k2j3h
 
Category: Materials Science
,
Working Paper
, Title:

Polymorphism of boron phosphide: Theoretical and experimental assessments

, Authors: Vladimir L. Solozhenko, Samir F. Matar
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-kmh23
 
Category: Polymer Science
,
Working Paper
, Title:

Hybrid Field Theory and Particle Simulation Model of Polyelectrolyte-Surfactant Coacervation

, Authors: Jason Madinya, Charles Sing
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-632cr
 
Category: Materials Chemistry
,
Working Paper
, Title:

Porous lanthanide metal-organic frameworks with metallic conductivity

, Authors: Grigorii Skorupskii, Khoa N. Le, Dmitri Leo M. Cordova, Luming Yang, Tianyang Chen, Christopher H. Hendon, Maxx Q. Arguilla, Mircea Dincă
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-qwglr
 
Category: Physical Chemistry
,
Working Paper
, Title:

Feedback-Controlled Topological Reconfiguration of Molecular Assemblies for Programming Supramolecular Structures

, Authors: Panpan Li, Aixin Song, Jingcheng Hao, Xu Wang
Version undefined posted 25 January 2022
Posted
Jan 25, 2022
10.26434/chemrxiv-2022-7nh6d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Scalable Constant pH Molecular Dynamics in GROMACS

, Authors: Noora Aho, Pavel Buslaev, Anton Jansen, Paul Bauer, Gerrit Groenhof, Berk Hess
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-n025t-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Thermal Functionalization of Alkanes with Carbon Electrophiles

, Authors: Yuxin Gong, Lei Su, Zhaodong Zhu, Yang Ye, Hegui Gong
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-ld189
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Spatially patterned neutralizing icosahedral DNA nanocage for efficient SARS-CoV-2 blocking

, Authors: Jialu Zhang, Yunyun Xu, Miao Sun, Siwen Liu, Shuang Wan, Honglin Chen, Chaoyong Yang, Yang Yang, Yanling Song
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-tz4mz
 
Category: Physical Chemistry
,
Working Paper
, Title:

Disclosing the role of C4-oxo substitution in the photochemistry of DNA and RNA pyrimidine monomers: Formation of photoproducts from the vibrationally-excited ground state

, Authors: Eva Vos, Sean J. Hoehn, Sarah E. Krul, Carlos E. Crespo-Hernández, Jesús González-Vázquez, Inés Corral
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-qmnkv
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

The Dynamic Covalent Chemistry of Amidoboronates: Tuning the rac5/rac6 Ratio via the B-N and B-O Dynamic Covalent Bonds

, Authors: Patrick Harders, Thomas Griebenow, Artjom Businski, Anton Kaus, Lorenz Pietsch, Christian Näther, Anna McConnell
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-b7s0p
 
Category: Energy
,
Working Paper
, Title:

Potential response of single successive constant-current-driven electrolytic hydrogen bubbles spatially separated from the electrode

, Authors: Akash Raman, Pablo Peñas, Devaraj van der Meer, Detlef Lohse, Han Gardeniers, David Fernández Rivas
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-d7mcg
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Complex Loop Dynamics Underpin Activity, Specificity and Evolvability in the (βα)8 Barrel Enzymes of Histidine and Tryptophan Biosynthesis

, Authors: Adrian Romero-Rivera, Marina Corbella, Antonietta Parracino, Wayne M. Patrick, Shina Caroline Lynn Kamerlin
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-54qd3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Sub-3V, MHz-Class Electrolyte-Gated Transistors and Inverters

, Authors: Fazel Zare Bidoky, Daniel Frisbie
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-14qhq
 
Category: Physical Chemistry
,
Working Paper
, Title:

Does Explicit Polarizability Improve Molecular Dynamics Predictions of Glass Transition Temperatures of Ionic Liquids?

, Authors: Martin Klajmon, Ctirad Cervinka
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-1c4qh
 
Category: Materials Science
,
Working Paper
, Title:

Rediscovering Armstrong’s quinoid theory with machine learning using quantum chemistry

, Authors: Fujita Takehiro, Kei Terayama, Masato Sumita, Ryo Tamura, Yasuyuki Nakamura, Masanobu Naito, Koji Tsuda
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-2w3t5
 
Category: Catalysis
,
Working Paper
, Title:

Olefin-surface interactions: a key activity parameter in silica-supported olefin metathesis catalysts

, Authors: Zachariah Berkson, Moritz Bernhardt, Simon Schlapansky, Mathis Benedikter, Michael Buchmeiser, Gregory Price, Glenn Sunley, Christophe Copéret
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2021-pgxq1-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

From operando Raman mechanochemistry to "NMR crystallography": understanding the structures and interconversion of Zn-terephthalate networks using selective 17O-labelling.

, Authors: César Leroy, Thomas-Xavier Métro, Ivan Hung, Zhehong Gan, Christel Gervais, Danielle Laurencin
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2021-mkkfv-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Computer- and NMR-aided design of small-molecule inhibitors of the Hub1 protein

, Authors: Ewa Surmiak, Katarzyna Kubica, Atilio Reyes Romero, Jacek Plewka, Ismael Rodriguez, Katarzyna Magiera-Mularz, Alexander Domling, Tad Holak
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-7859b
 
Category: Organic Chemistry
,
Working Paper
, Title:

Uncovering the key role of distortion in tetrazine ligations guides the design of bioorthogonal tools that defy the reactivity/stability tradeoff

, Authors: Dennis Svatunek, Martin Wilkovitsch, Lea Hartmann, Kendall Houk, Hannes Mikula
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2021-vnwzk-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Enzymatic control over reactive intermediates enables direct oxidation of alkenes to carbonyls by a P450 iron-oxo species

, Authors: Jordi Soler, Sebastian Gergel, Stephan Hammer, Marc Garcia-Borràs
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-6lpjf
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

A comprehensive kinetic model for ternary complex catalysis

, Authors: Eugene F. Douglass Jr., Chad J. Miller
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2021-wgn82-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Direct Light Activation of Hypervalent Iodine Reagents: Substrate-Controlled C-C or C-H Alkynylation of Cyclopropanes

, Authors: Tin. V. T. Nguyen, Jerome Waser
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-vf5gm
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

3D conformational generative models for biological structures using graph information embedded relative coordinates

, Authors: Mingyuan Xu, Weifeng Huang, Min Xu, Jinping Lei, Hongming Chen
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-zrs8b
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Design of Active Defects in Semiconductors: 3D Electron Diffraction Revealed Novel Organometallic Lead Bromide Phases Containing Ferrocene as Redox Switches

, Authors: Nicole Fillafer, Henning Kuper, Andreas Schaate, Sonja Locmelis, Joerg August Becker, Yaşar Krysiak, Sebastian Polarz
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-4595g
 
Category: Catalysis
,
Working Paper
, Title:

How much technological progress is needed to make solar hydrogen cost-competitive?

, Authors: Jacob Schneidewind
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-nrv2z
 
Category: Nanoscience
,
Working Paper
, Title:

Catalytic DNA Polymerization Can Be Expedited by Active Product Release

, Authors: Pepijn Moerman, Momcilo Gavrilov, Taekjip Ha, Rebecca Schulman
Version undefined posted 27 January 2022
Posted
Jan 27, 2022
10.26434/chemrxiv-2022-3k98v
 
Category: Catalysis
,
Working Paper
, Title:

Coadsorption of NRR and HER intermediates determines the performance of Ru-N4 towards electrocatalytic N2 reduction

, Authors: Tongwei Wu, Marko Melander, Karoliina Honkala
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2021-38gkc-v2
 
Category: Catalysis
,
Working Paper
, Title:

Visible-light enabled C(sp3)–C(sp2) cross-electrophile coupling via synergistic nickel and halogen-atom transfer (XAT) catalysis

, Authors: Girish Suresh Yedase, Avishek Kumar Jha, Veera Reddy Yatham
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-1tv13
 
Category: Physical Chemistry
,
Working Paper
, Title:

New refinement strategies for pseudoatom databank - towards wider range of application

, Authors: Sławomir Antonii Bojarowski, Barbara Gruza, Damian Trzybiński, Radosław Kamiński, Anna Agnieszka Hoser, Prashant Kumar, Krzysztof Woźniak, Paulina Maria Dominiak
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-l5ql7
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Dynamic Multicomponent Reactions Directed Self-assembled G-quadruplex Inherent Antibacterial Hydrogel

, Authors: Tanmay Rit, Tapas Ghosh, Mukesh K. Patidar, Apurba K. Das
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-kfrhc
 
Category: Nanoscience
,
Working Paper
, Title:

Synovial Fluid Profile Dictates Nanopracticle Uptake into Cartilage- Implications of the Protein Corona for Novel Arthitis Treatments

, Authors: Ula von Mentzer, Tilia Selldén, Loise Råberg, Gizem Erensoy, Anna-Karin Hultgård-Ekwall, Alexandra Stubelius
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2021-jhpfd-v4
 
Category: Organic Chemistry
,
Working Paper
, Title:

Synthesis, Properties and Chemical Modification of a Persistent Triisopropylsilylethynyl Substituted Tri(9-anthryl)methyl Radical

, Authors: Tomohiko Nishiuchi, Daisuke Ishii, Seito Aibara, Takashi Kubo
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-xrqmb
 
Category: Chemical Education
,
Working Paper
, Title:

Women in science: Towards a copper-azophloxine inorganic complex for the selective naked-eye detection of pyrophosphate in water

, Authors: Thibaud Rossel, Aria Bieri
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-0t1l5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

BTDAzo - a photoswitchable TRPC5 channel activator

, Authors: Markus Müller, Konstantin Niemeyer, Nicole Urban, Navin K. Ojha, Frank Zufall, Trese Leinders-Zufall, Michael Schaefer, Oliver Thorn-Seshold
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-hvh6b
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Structure-based relaxation analysis reveals C-terminal [1-13C]glycine-d2 in peptides has long spin-lattice relaxation time that is applicable to in vivo hyperpolarized magnetic resonance studies

, Authors: Yohei Kondo, Yutaro Saito, Tomohiro Seki, Yoichi Takakusagi, Jumpei Morimoto, Hiroshi Nonaka, Koichiro Miyanishi, Wataru Mizukami, Makoto Negoro, Abdelazim Elsayed Elhelaly, Fuminori Hyodo, Masayuki Matsuo, Natarajan Raju, Rolf Swenson, Murali C. Krishna, Kazutoshi Yamamoto, Shinsuke Sando
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-tfkk1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Revealing the Influence of Diverse Secondary Metal Cations on Redox-Active Palladium Complexes

, Authors: Riddhi Golwankar, Amit Kumar, Victor Day, James Blakemore
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-mmdn6-v2
 
Category: Catalysis
,
Working Paper
, Title:

Enantioselective Synthesis of [3]-Ladderanol through a Late-Stage Organocatalytic Desymmetrization

, Authors: Sayan Ray, Subhajit Mondal, Santanu Mukherjee
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-cggpz
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

A spatiotemporal route to understanding metal halide perovskite crystallization

, Authors: Mansoor Ani Najeeb, Rodolfo Keesey, Margaret Zeile, Venkateswaran Shekar, Zhi Li, Nicholas Leiby, Matthias Zeller, Emory Chan, Joshua Schrier, Alexander Norquist
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-clc3z
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Molecular Dynamics and Network Analysis Reveal the Contrasting Roles of Polar Solutes Within Organic Phase Amphiphile Aggregation

, Authors: Biswajit Sadhu, Aurora E. Clark
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2021-cd724-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Energetic Competition in the Complexation Affinity of Paracetamol with Water and Oxalic Acid

, Authors: Amanda Studinger, Loredana Valenzano-Slough
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-zfmdl
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Pd–H/Isothiourea Cooperative Catalysis Approach to anti-Aldol Motifs: Enantioselective -Alkylation of Esters with Oxyallenes

, Authors: Hua-Chen Lin, Gary Knox, Colin Pearson, Veronica Carta, Thomas Snaddon
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-vl0jb
 
Category: Materials Chemistry
,
Working Paper
, Title:

“Activated Borane” – A Porous Borane Cluster Network

, Authors: Daniel Bůžek, Karel Škoch, Soňa Ondrušová, Matouš Kloda, Dmytro Bavol, Andrii Mahun, Libor Kobera, Kamil Lang, Michael G. S. Londesborough, Jan Demel
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-nx92n
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Trace Measurements of Ethylene Oxide using Cavity-enhanced Absorption Spectrometry near 3066 cm-1

, Authors: Manish Gupta, Andrew Chan, Michael Sullivan, Rupal Gupta
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-sls20
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Insights into the active catalyst formation in palladium catalyzed coupling reaction from di-nuclear palladium acetate: A DFT study

, Authors: Saikat Roy, Anakuthil Anoop
Version undefined posted 28 January 2022
Posted
Jan 28, 2022
10.26434/chemrxiv-2022-px0fd
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

On the effects of the degrees of freedom on calculating diffusion properties in nanoporous materials

, Authors: Henglu Xu, Raffaela Cabriolu, Berend Smit
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-612pc
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Synthesis of 5, 6, 11, 12-tetrahyroindolo[3,2-b]carbazole-based dicarboxylate acid for MOFs fabrication via in-situ oxidative dehydrogenation

, Authors: Guoliang Liu, Chunqing Ji
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-h2fqj
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytically active and stable cross-linked enzyme crystals of halohydrin dehalogenase HheG by protein engineering

, Authors: Marcel Staar, Steffi Henke, Wulf Blankenfeldt, Anett Schallmey
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-201jz
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Facile and Low-Waste Self-Digitization of Samples by Oil-Triggered, Template-Confined Dewetting on a Networked Microwell Array

, Authors: Nankun Xiong, Anyan Wang, Tengbao Xie, Tianbao Hu, Qiang Chen, Qiang Zhao, Gang Li
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-6k895
 
Category: Materials Chemistry
,
Working Paper
, Title:

Revealing the structural complexity of Prussian blue analogues: the case of K2Cu[Fe(CN)6]

, Authors: John Cattermull, Krishnakanth Sada, Kevin Hurlbutt, Simon Cassidy, Mauro Pasta, Andrew Goodwin
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-zr5nn
 
Category: Energy
,
Working Paper
, Title:

High-rate, high-capacity electrochemical energy storage in hydrogen-bonded fused aromatics

, Authors: Tianyang Chen, Harish Banda, Luming Yang, Jian Li, Yugang Zhang, Riccardo Parenti, Mircea Dincă
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-brq5c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Calculation of Metallocene Ionization Potentials via Auxiliary Field Quantum Monte Carlo: Towards Benchmark Quantum Chemistry for Transition Metals

, Authors: Benjamin Rudshteyn, John L. Weber, Dilek Coskun, Pierre A. Devlaminck, Shiwei Zhang, David R. Reichman, James Shee, Richard A. Friesner
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2021-l4t2f-v3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Dielectric Response of 1,1-Difluorosumanene Caused by an In-Plane Motion

, Authors: Yumi Yakiyama, Minghong Li, JianYun Wu, Kohei Sambe, Tomoyuki Akutagawa, Takashi Kajitani, Takanori Fukushima, Kazunari Matsuda, Hidehiro Sakurai
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-53ghb-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Comparing the performance of different AMBER protein forcefields, partial charge assignments, and water models for absolute binding free energy calculations

, Authors: David Huggins
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-l69v9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Exploring aspartic protease inhibitor binding to design selective antimalarials

, Authors: Raitis Bobrovs, Emils Basens, Laura Drunka, Iveta Kanepe, Sofija Matisone, Karlis Velins, Victor Andrianov, Gundars Leitis, Diana Zelencova-Gopejenko, Dace Rasina, Aigars Jirgensons, Kristaps Jaudzems
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-hw0sn
 
Category: Nanoscience
,
Working Paper
, Title:

Controlling the rotation modes of hematite nanospindles by dynamic magnetic fields

, Authors: Dirk Honecker, Philipp Bender, Yannic Falke, Dominique Dresen, Matthias Kundt, Annette Schmidt, Andreas Tschöpe, Michael Sztucki, Manfred Burghammer, Sabrina Disch
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-c0hh4
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Rhodium Disulfur and Dioxygen Complexes: Examination of Boron Secondary Coordination Sphere Effects

, Authors: Devon Facchinato, Joseph Zurakowski, Marcus Drover
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-mbtxb
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Discovery of lead low-potential radical candidates for organic radical polymer batteries with machine-learning-assisted virtual screening

, Authors: Cheng-Han Li, Daniel Tabor
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-hlw2f
 
Category: Materials Science
,
Working Paper
, Title:

Exploration of organic superionic glassy conductors by process and materials informatics with lossless graph database

, Authors: Kan Hatakeyama-Sato, Momoka Umeki, Hiroki Adachi, Naoaki Kuwata, Gen Hasegawa, Kenichi Oyaizu
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-w1c6h
 
Category: Polymer Science
,
Working Paper
, Title:

Synthesis and investigation of chiral poly(2,4-disubstituted-2-oxazoline) based triblock copolymers, their self-assembly and formulation with chiral and achiral drugs

, Authors: Mengshi Yang, Malik Haider, Stefan Forster, Chen Hu, Robert Luxenhofer
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-6rfsb
 
Category: Materials Science
,
Working Paper
, Title:

Doping-induced modulation of electronic, optical and wetting properties of CeO2

, Authors: Damir Mamedov, Smagul Karazhanov
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-x3mh6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Hydroboration of Terminal Alkynes Catalysed by Sodium Triethylborohydride

, Authors: Anna M. Maj, Piotr Pawluć, Maciej Zaranek
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-mwjnn
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

¹H and ¹³C NMR Assignment of Sunitinib Malate in Aqueous Media

, Authors: Myungjo J. Kim, Jong Hoa Ok, Chul Hwan Kim, Joo Young Oh
Version undefined posted 31 January 2022
Posted
Jan 31, 2022
10.26434/chemrxiv-2022-ppjpd
 
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