Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

Lipid Expansion Microscopy

Brittany M White, Amanda N Conwell, Kane Wu, Jeremy M Baskin

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-n4cq4

Theoretical and Computational Chemistry

Working Paper

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

Anita Rácz, Levente Mihalovits, Dávid Bajusz, Károly Héberger, Ramon Miranda-Quintana

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-t61ls

Physical Chemistry

Working Paper

Milliwatt Three- and Four-Pulse Double Electron Electron Resonance for Protein Structure Determination.

Markus Teucher, Jason Sidabras, Alexander Schnegg

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-w10gs

Catalysis

Working Paper

Carboxylate catalyzed isomerization of β,γ-unsaturated NAC thioesters

Saara Riuttamäki, Gergely Laczko, Adam Madarasz, Tamas Földes, Imre Papai, Anton Bannykh, Petri Pihko

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-cvmqf

Analytical Chemistry

Working Paper

Dual Capillary-based Vibrating Sharp-edge Spray Ionization (cVSSI) with On-line Solution-phase Hydrogen/Deuterium Exchange for Distinguishing Carbohydrates Isomers

Stephen Valentine, Sandra Majuta, Anthony DeBastiani, Sara Macios, Kushani Attanayake, Peng Li

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-nskrq

Catalysis

Working Paper

Ligand-free Nickel-catalyzed carboxylate O-arylation: Mechanistic in-sight into NiI/NiIII cycles

Lukas A. Wolzak, Felix J. de Zwart, Jean-Pierre H. Oudsen, Stuart A. Bartlett, Bas de Bruin, Joost N.H. Reek, Moniek Tromp, Ties J. Korstanje

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-k12lw

Biological and Medicinal Chemistry

Working Paper

Green, zero-waste pathway to fabricate supported nanocatalysts and anti-kinetoplastid agents from sugarcane bagasse

Youssef Snoussi, Inés Sifaoui, Mohamed El Garah, Ahmed Khalil, José Enrique-Piñero Barroso, Mohamed Jouini, Souad Ammar, Jacob Lorenzo-Morales, MOHAMED CHEHIMI

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-712rs

Inorganic Chemistry

Working Paper

An Environment-Adaptive and Climate-Responsive MOF Water Harvester with Proven Production of Clean, Drinkable Water

Husam Almassad, Rada Abaza, Lama Siwwan, Bassem Al-Maythalony, Kyle Cordova

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-24cjb

Organic Chemistry

Working Paper

Automated Stereocontrolled Assembly-Line Synthesis of Organic Molecules

Valerio Fasano, Rory Mykura, James Fordham, Jack Rogers, Borys Banecki, Adam Noble, Varinder Aggarwal

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-zwctv-v2

Organic Chemistry

Working Paper

Pd-Catalyzed 1,4-Carboamination of Bromoarenes with Diazo Compounds and Amines

Qikun Wu, Kei Muto, Junichiro Yamaguchi

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-s5vdz

Theoretical and Computational Chemistry

Working Paper

Applying Molecular Dynamics for the Search of New Frank-Kasper Phases of 4-aminopyridinium Chloride.

Giacomo Saielli, Luca Fusaro, Nikolay Tumanov, Johan Wouters, Vieri Fusi, Riccardo Montis

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-92xn2

Organic Chemistry

Working Paper

Ring-Opening Fluorination of Isoxazoles

Masaaki Komatsuda, Hugo Ohki, Hiroki Kondo Jr., Ayane Suto, Junichiro Yamaguchi

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-bj42g

Theoretical and Computational Chemistry

Working Paper

How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?

Sina Stocker, Johannes Gasteiger, Florian Becker, Stephan Günnemann, Johannes T. Margraf

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-mc4gb

Organic Chemistry

Working Paper

Benzylic fluorination induced by N–F bond activation of Selectfluor® with a solvent-dependent selectivity switch

Amiera Madani, Lucia Anghileri, Matthias Heydenreich, Heiko M. Möller, Bartholomäus Pieber

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-mstv5

Theoretical and Computational Chemistry

Working Paper

How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?

Saswata Dasgupta, Chandra Shahi, Pradeep Bhetwal, John P. Perdew, Francesco Paesani

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-8r5v9

Nanoscience

Working Paper

Bioactive Fibronectin-III10-DNA Origami Nanofibers Promote Cell Adhesion and Spreading

Alex Buchberger, Kyle Riker, Julio Bernal-Chanchavac, Raghu Pradeep Narayanan, Chad R. Simmons, Nour Eddine Fahmi, Ronit Freeman, Nicholas Stephanopoulos

Posted

Apr 01, 2022

10.26434/chemrxiv-2022-3vgqt

Organic Chemistry

Working Paper

Screening for Generality in Asymmetric Catalysis

Corin C. Wagen, Spencer E. McMinn, Eugene E. Kwan, Eric N. Jacobsen

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-9w88q

Nanoscience

Working Paper

Engineering Highly Stable, Fluorescent and Non-toxic Cu Nanoclusters via Reaction Parameter Optimization

Kumar Babu Busi, Kotha Jyothi, Shamili Bandaru, Jyothi Priyanka Gantashala, Haseena Sheik, Keerti Bhamidipati, Nagaprasad Puvvada, Mahesh Kumar Ravva, Manjunatha Thondamal, Sabyasachi Chakrabortty

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-9gmxz

Energy

Review

Dual-Band Electrochromism: Plasmonic and Polaronic Mechanisms

Bharat Tandon, Hsin-Che Lu, Delia J. Milliron

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-vts5z

Energy

Working Paper

Hot-casting assisted liquid additive engineering for efficient and stable perovskite solar cells

Hanul Min, Junnan Hu, Zhaojian Xu, Tianran Liu, Saeed-Uz-Zaman Khan, Kwangdong Roh, Yueh-Lin Loo, Barry Rand

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-hvqnz-v2

Chemical Education

Working Paper

A Prototype Software Tool to Comprehensively Address the Routine Biochemistry Laboratory Computations

Babu Bassa

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-kjkwq-v2

Catalysis

Working Paper

Cationic Gold(I)-Catalyzed Glycosylation with Glycosyl N-1,1-Dimethylpropargyl Carbamate donors

Prem Bahadur Gurung, Prakash Thapa, Ishani Lakshika Hettiarachchi, Jianglong Zhu

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-6c5nx

Organic Chemistry

Working Paper

Total Synthesis and Biological Evaluation of Clavatadines C-E

Stephen Chamberland, Kylee Maxfield, Morgan Payne

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-6zg12

Physical Chemistry

Working Paper

Using auxiliary electrochemical working electrodes as probe during contact glow discharge electrolysis: A proof of concept study

Albert Kilian Engstfeld, Evelyn Artmann, Lukas Forschner, Timo Jacob

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-0v5sc

Materials Science

Working Paper

Calibration of a geometric computer model for planar stochastic fibre networks with application to tissue papers

Eduardo Conceição, Flávia Morais, Joana Curto

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-9mcvk

Theoretical and Computational Chemistry

Working Paper

Towards Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

Stephen Jon Quiton, Jeongmin Chae, Selin Bac, Kareesa Kron, Urbashi Mitra, Shaama Mallikarjun Sharada

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-6x1lm

Theoretical and Computational Chemistry

Working Paper

Accelerating ab initio QM/MM Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semi-empirical QM/MM Hamiltonian

Xiaoliang Pan, Richard Van, Evgeny Epifanovsky, Jian Liu, Jingzhi Pu, Kwangho Nam, Yihan Shao

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-0zg7j

Theoretical and Computational Chemistry

Working Paper

Unraveling the Activity and Selectivity of CO2 Electrochemical Reduction on Single Atom Catalyst by Potential Based Scaling Relationship

Yang-Gang Wang, Hao Cao, Zisheng Zhang, Jie-Wei Chen

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-pkzqg

Theoretical and Computational Chemistry

Working Paper

Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks

Qi Zhang, Chang Liu, Stephen Wu, Ryo Yoshida

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-5qpv9

Theoretical and Computational Chemistry

Working Paper

Growth of Polycyclic Aromatic Hydrocarbon and Soot Inception by in silico Simulation

Bo Wang, Jinzhe Zeng, Liqun Cao, Chih-Hao Chin, Darrin York, Tong Zhu, John Zhang

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-qp8fc

Catalysis

Working Paper

Main-group catalysis for H2 purification based on liquid organic hydrogen carriers

Taiki Hashimoto, Takahiro Asada, Sensuke Ogoshi, Yoichi Hoshimoto

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-pgbgd

Nanoscience

Review

Facile collisional dissociation of N2 on a Si(111)-7x7 surface at room temperature

Elie GEAGEA, Judicael JEANNOUTOT, Frank PALMINO, Nicolas BREAULT, Alain ROCHEFORT, Samar HAJJAR, Carmelo PIRRI, Christophe THOMAS, Frederic CHERIOUX

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-rjcvc

Catalysis

Working Paper

alpha-amino ketyl radical generation via hydrogen atom transfer catalysis

Kay Merkens, Adrián Gómez-Suárez

Posted

Apr 04, 2022

10.26434/chemrxiv-2022-l6x03

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of novel methyl, methoxy, chloro, and fluorophenoxy ring-substituted 2-methoxyethyl phenylcyanoacrylates

Kacy S. Bradford, Abeer Fatima, Muhammed M. Ghazal, Ljupka Gjorgjevska, Stephen J. Heimann, Alexis B. Jordan, Erick Ortega, Francis C. Regacho, Anna M. Rohrer, Karla A. Santana, Caitlin Smicklas, Isabel Uribe, Yazmeen I. Villanueva, Jin Ju Yi, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-csmv9

Catalysis

Working Paper

Reductive catalytic fractionation of wheat straw biomass

Filippo Brienza, Korneel Van Aelst, François Devred, Delphine Magnin, Bert F. Sels, Patrick Gerin, Iwona Cybulska, Damien Debecker

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-klndc

Organic Chemistry

Working Paper

Direct electrochemical oxidation of abietane diterpene acids

Carlos Alberto Mateus Afonso, Jaime Coelho, Inês Martins

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-h8l2w

Catalysis

Working Paper

Photocatalytic degradation of methanol-water in presence of g-C3N4 and graphene/g-C3N4.

Wassila TOUATI, Ahmed Bekka, Mohamed Karmaoui, Clarisse Furgeaud, Chakib Alaoui, Imene Kadi allah, Miroslava Filip Edelmannová, Bruno Figueiredo, João António Labrincha, Raul Arenal, Kamila Koci, David Maria Tobaldi

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-vklw0

Organic Chemistry

Working Paper

Fast protein modification in the nanomolar concentration range using an oxalyl amide as latent thioester

Benoît Snella, Benjamin Grain, Jérôme Vicogne, Frédéric Capet, Birgit Wiltschi, Oleg Melnyk, Vangelis Agouridas

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-zrnsx

Physical Chemistry

Working Paper

Proton-coupled Electron Transfer in a Ruthenium (II) Bipyrimidine Complex in its Ground and Excited Electronic States

Matthew Drummer, Ravindra Weerasooriya, Nikita Gupta, Erik Askins, Xiaolin Liu, Andrew Valentine, Xiaosong Li, Ksenija Glusac

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-9n05p-v2

Catalysis

Working Paper

Li-O2 Battery Discharge Redox Mediation by Triarylmethyl Cations

Erik Askins, Marija Zoric, Rachid Amine, Khalil Amine, Ksenija Glusac

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-96s0v

Materials Chemistry

Working Paper

Relating critical phonon occupation to activation barrier in fast lithium-ion conductors

Matthias T. Agne, Joop Frerichs, Shuo Wang, Georg Dewald, Tim Bernges, Nella Vargas-Barbosa, Yifei Mo, Michael Hansen, Wolfgang Zeier

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-p29xr

Biological and Medicinal Chemistry

Working Paper

Mechanism of the chorismate dehydratase MqnA, first enzyme of the futalosine pathway

Archna Archna, Constanze Breithaupt, Duc-Anh Nguyen, Hauke Lilie, Jorg Ziegler, Milton T. Stubbs

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-dhhzn

Organic Chemistry

Working Paper

Selected Ion Monitoring Using Low-Cost Mass Spectrum Detectors Provide a Rapid, General, and Accurate Method for Enantiomeric Excess Determination in High Throughput Experimentation

Katerina Korch, Jacob Hayes, Raphael Kim, Jessica Sampson, Austin Kelly, Donald Watson

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-vpjgf

Biological and Medicinal Chemistry

Working Paper

Merging bioresponsive release of insulin-like growth factor I with 3D printable thermogelling hydrogels

Matthias Beudert, Lukas Hahn, Anselm Horn, Niklas Hauptstein, Heinrich Sticht, Lorenz Meinel, Robert Luxenhofer, Marcus Gutmann, Tessa Lühmann

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-lqkgn

Organic Chemistry

Working Paper

The curious case of a sterically crowded Stenhouse salt

Valentin Thery, Florian Molton, selim Sirach, Neven Tillet, Jacques Pecaut, Eder Tomas-Mendivil, David Martin

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-dtnbw

Catalysis

Working Paper

The onset of CVD graphene formation on γ-Al2O3 is promoted by unsaturated CH2 end

Qi Zhao, Masanori Yamamoto, Kaoru Yamazaki, Hirotomo Nishihara, Rachel Crespo-Otero, Devis Di Tommaso

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-78cvz

Biological and Medicinal Chemistry

Working Paper

Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin

Jakob Leppkes, Nicole Dimos, Bernhard Loll, Thomas Hohmann, Michael Dyrks, Ariane Wieseke, Bettina G. Keller, Beate Koksch

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-qq9nr-v2

Theoretical and Computational Chemistry

Working Paper

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

David Huang, Huong Nguyen

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-g44dj-v2

Biological and Medicinal Chemistry

Working Paper

Phase-separation propensity of non-ionic amino acids in peptide-based complex coacervation systems

Yuto Akahoshi, Hiroka Sugai, Masahiro Mimura, Yoichi Shinkai, Ryoji Kurita, Kentaro Shiraki, Shunsuke Tomita

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-5x360

Biological and Medicinal Chemistry

Working Paper

Discovery of an orally bioavailable and selective PKMYT1 inhibitor RP-6306

Janek Szychowski, Robert Papp, Evelyne Dietrich, Bingcan Liu, Frederic Valee, Marie-Eve Leclaire, Jimmy Fourtounis, Giovanni Martino, Alexander Perryman, Victor Pau, Shou Yun Yin, Pavel Mader, Anne Roulston, Jean-Francois Truchon, Gary Marshall, Mohamed Diallo, Nicole Duffy, Rino Stocco, Claude Godbout, Alexanne Bonneau-Fortin, Rosie Kryczka, Vivek Bhaskaran, Daniel Mao, Patrick Beaulieu, Pascal Turcotte, Stephen Orlicky, Igor Kurinov, Frank Sicheri, Yael Mamane, Michel Gallant, Cameron Black

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-2g6m6

Inorganic Chemistry

Working Paper

Guest-induced magnetic exchange in paramagnetic [M2L4]4+ coordination cages

Euan Brechin, Mukesh Singh, Alvaro Etcheverry-Berrios, Julia Vallejo, Sergio Sanz, Jose Martínez-Lillo, Gary Nichol, Paul Lusby

Posted

Apr 05, 2022

10.26434/chemrxiv-2022-thml9

Theoretical and Computational Chemistry

Working Paper

A Rapid Multivariate Analysis Approach to Explore Differential Spatial Protein Profiles in Tissue

Kavya Sharman, Nathan Heath Patterson, Andy Weiss, Elizabeth K Neumann, Emma R Guiberson, Daniel Ryan, Danielle B Gutierrez, Jeffrey M Spraggins, Raf Van de Plas, Eric P Skaar, Richard M Caprioli

Posted

Apr 06, 2022

10.26434/chemrxiv-2022-d2fct

Inorganic Chemistry

Working Paper

Uncovering the Synchronous Role of Bis-borane with Nucleophilic Solvent as Frustrated Lewis pair in Metal-free Catalytic Dehydrogenation of Ammonia-borane

Munia Sultana, Ishita Bhattacharjee, Sourav Bhunya, Ankan Paul

Posted

Apr 06, 2022

10.26434/chemrxiv-2022-ctcnv

Theoretical and Computational Chemistry

Review

Current Outlooks on Machine Learning Methods for the Development of Industrial Homogeneous Catalytic Systems

José Ferraz-Caetano

Posted

Apr 06, 2022

10.26434/chemrxiv-2022-0mn50

Organic Chemistry

Working Paper

Palladium-Catalyzed Tandem Ester Dance/Decarbonylative Cou-pling Reactions

Masayuki Kubo, Naomi Inayama, Eisuke Ota, Junichiro Yamaguchi

Posted

Apr 06, 2022

10.26434/chemrxiv-2022-wfhc5

Theoretical and Computational Chemistry

Working Paper

Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water

Paul Popelier, Ben Symons

Posted

Apr 06, 2022

10.26434/chemrxiv-2022-j625s

Catalysis

Working Paper

Biased Borate Esterification during Nucleoside Phosphorylase-Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications

Felix Kaspar, Felix Brandt, Sarah Westarp, Lea Eilert, Sebastian Kemper, Anke Kurreck, Peter Neubauer, Christoph Jacob, Anett Schallmey

Posted

Apr 06, 2022

10.26434/chemrxiv-2022-xjvpw

Nanoscience

Working Paper

On the surface-to-bulk partition of proteins in extracellular vesicles

Andrea Zendrini, Giorgia Guerra, Krizia Sagini, Tatyana Vagner, Dolores Di Vizio, Paolo Bergese

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-nb83x

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of benzyloxy, methylphenyl, acetoxy, acetyl, cyano, and amino ring-substituted 2-methoxyethyl phenylcyanoacrylates

Matthew A. Baily, Kristina M. Bell, Nidal N. Boutros, Terece K. Brown, Anjali N. Chudgar, Hannah C. Deutmeyer, Natalie Esh, Emily I. Gardner, Zachary J. Gembara, Gabe T. Inoshita, Ivan Karparov, Andres S. Lafuente, Patrick T. Watkins, Leticia Zepeda, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-pbj0d

Energy

Working Paper

Effect of current density on the Li – Li6PS5Cl solid electrolyte interphase

Sudarshan Narayanan, Ulderico Ulissi, Joshua Gibson, Yvonne Chart, Robert Weatherup, Mauro Pasta

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-9jcht

Organic Chemistry

Working Paper

Three-component stereoselective enzymatic synthesis of amino diols and amino-polyols

Grayson J. Ford, Sabine L. Flitsch, Ruth T. Bradshaw Allen, Christopher R. Baldwin, James R. Marshall, Ashley P. Mattey, Nicholas J. Turner, Pere Clapés

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-61fhr

Polymer Science

Working Paper

Fully degradable polymer networks from conventional radical polymerization of vinyl monomers enabled by thionolactone addition

Harry Elliss, Frances Dawson, Qamar un Nisa, Nathaniel Bingham, Peter Roth, Maciej Kopeć

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-f1hv5-v2

Physical Chemistry

Working Paper

Population and Coherence Dynamics in Large Conjugated Porphyrin Nanorings

Giovanni Bressan, Michael Jirasek, Harry L. Anderson, Stephen R. Meech, Ismael A. Heisler

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-h22dk

Organic Chemistry

Working Paper

C3–H Silylation of Furfural Derivatives: Direct Access to a Versatile Synthetic Platform Derived from Biomass

Sébastien Curpanen, Giovanni Poli, Alejandro Perez-Luna, Julie Oble

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-hc3t0

Biological and Medicinal Chemistry

Review

Light-Induced Control of Voltage Gated Ion Channels

Vito F. Palmisano, Nuria Anguita-Ortiz, Shirin Faraji, Juan Jose Nogueira

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-q2603

Inorganic Chemistry

Working Paper

To Chelate Thallium(I) - Synthesis and Evaluation of Kryptofix-based Chelators for 201Tl

Angelo Frei, Alex Rigby, Thomas T. C. Yue, George Firth, Michelle T. Ma, Nicholas J. Long

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-8mnsh

Inorganic Chemistry

Working Paper

Designing Geometric Degrees of Freedom in ReO3-Type Coordination Polymers

Stefan Burger, Karina Hemmer, David C. Mayer, Pia Vervoorts, Dominik Daisenberger, Jan K. Zareba, Gregor Kieslich

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-mkcw8

Chemical Engineering and Industrial Chemistry

Working Paper

A Bond-Energy/Bond-Order and Populations Relationship

Barbaro Zulueta, Sonia Tulyani, Philip Westmoreland, Michael Frisch, E. James Petersson, George Petersson, John Keith

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-sst62

Inorganic Chemistry

Review

Structure and Magnetism of Iron- and Chromium-Intercalated Niobium and Tantalum Disulfides

Lilia S. Xie, Samra Husremovic, Oscar Gonzalez, Isaac M. Craig, D. Kwabena Bediako

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-psldt

Organic Chemistry

Working Paper

Explaining Regio-Divergent Vinylations with Vinylbenziodoxolones

Ester Di Tommaso, Per-Ola Norrby, Berit Olofsson

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-q77mk

Organometallic Chemistry

Working Paper

A Ruthenium Arene Complex with Central, Planar and Axial Chirality

Xuegang Fu, Yuting Yan, Siyu E, Jianhui Huang

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-j4lg4

Analytical Chemistry

Working Paper

Widespread Occurrence of Non-Extractable Fluorine in Artificial Turfs from Stockholm, Sweden

Mélanie Lauria, Ayman Naim, Merle Plassmann, Jenny Fäldt, Roxana Sühring, Jonathan Benskin

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-2rr6h

Theoretical and Computational Chemistry

Working Paper

On the possibility that bond strain is the mechanism of RING E3 activation in the E2-catalyzed ubiquitination reaction

Jay-Anne K. Johnson, Isaiah Sumner

Posted

Apr 07, 2022

10.26434/chemrxiv-2022-hjqlt

Organic Chemistry

Working Paper

A Dynamic Helical Supramolecular Peptide Framework Displaying Enantioselective Guest Adsorption

Dominc F. Brightwell, Giada Truccolo, Kushal Samanta, Elliott J. Fenn, Simon J. Holder, Helena J. Shepherd, Chris S. Hawes, Aniello Palma

Posted

Apr 07, 2022

10.26434/chemrxiv-2021-kxdg9-v2

Nanoscience

Working Paper

Protein corona alters the mechanisms of interaction between silica nanoparticles and lipid vesicles

Marcos Arribas Perez, Paul Beales

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-2xwnv

Materials Science

Working Paper

Exciton Effects in Low-Strain GaN/AlGaN Quantum Wells

Arianna Cretì, David Maria Tobaldi, Mauro Lomascolo, Iolena Tarantini, Adriana Passaseo, Vittorianna Tasco

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-zdz5b-v2

Biological and Medicinal Chemistry

Working Paper

[5]-Helistatins: Tubulin binding helicenes with antimitotic activity

James Rushworth, Aditya Thawani, Elena Fajardo-Ruiz, Joyce Meiring, Constanze Heise, Andrew White, Anna Akhmanova, Jochen Brandt, Oliver Thorn-Seshold, Matthew Fuchter

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-h348m

Organic Chemistry

Working Paper

C–H Functionalization via Iodine-mediated Electrocatalysis and C–N Bond Formation

Nisar Ahmed, Guilherme. M. Martins

Posted

Apr 08, 2022

10.26434/chemrxiv-2021-f4b61-v2

Organic Chemistry

Working Paper

Localized Antiaromaticity Hot-spot Drives Reductive Dehydrogenative Cyclizations in Bis- and Mono-Helicenes

Zheng Zhou, Dominic Egger, Chaowei Hu, Matthew Pennachio, Zheng Wei, Rahul Kawade, Ökten Üngör, Renana Gershoni-Poranne, Marina Petrukhina, Igor Alabugin

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-c2g3w

Organic Chemistry

Working Paper

Synthesis of π-Extended Thiele's and Chichibabin's Hydrocarbons and Effect of the π-congestion on Conformations and Electronic States

Tomohiko Nishiuchi, Seito Aibara, Hiroyasu Sato, Takashi Kubo

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-2hhqw-v3

Nanoscience

Working Paper

Catalan solids from superionic nanoparticles

Tong Bian, Ivan Lobato, Ji Wang, Tara A. Nitka, Tzuf Shay Peled, Byeongdu Lee, Sandra Van Aert, Sara Bals, Lela Vuković, Thomas Altantzis, Petr Král, Rafal Klajn

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-klncg

Catalysis

Working Paper

Imaging nitrogen fixation at lithium solid electrolyte interphases via cryo-electron microscopy

Katherine Steinberg, Xintong Yuan, Nikifar Lazouski, Channing K. Klein, Karthish Manthiram, Yuzhang Li

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-9v3nw

Catalysis

Working Paper

Dramatic improvement of NO reduction activity via reversible re-dispersion of CeO2 nanoparticles into Ce+3 atoms on alumina under high temperature reactive treatment

Konstantin Khivantsev, Hien Pham, Mark Engelhard, Hristiyan Aleksandrov, Xiaohong Li, Jinshu Tian, Iskra Koleva, Xinyi Wei, Yipeng Sun, Pascaline Tran, Trent Graham, Dong Jiang, Georgi Vayssilov, Janos Szanyi, Abhaya Datye, Yong Wang

Posted

Apr 08, 2022

10.26434/chemrxiv-2021-spcd9-v2

Catalysis

Working Paper

Identification of the Mechanism of NO Reduction with Ammonia (SCR) on Zeolite Catalysts

Konstantin Khivantsev, Ja-Hun Kwak, Nicholas R. Jaegers, Iskra Koleva, Georgi Vayssilov, Miroslaw A. Derewinski, Yong Wang, Hristiyan Aleksandrov, János Szanyi

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-mmcbn-v2

Catalysis

Working Paper

A Single Site Mutation Induces a Water-Mediated Promiscuity in Lignin Breaking Cytochrome P450GcoA

Warispreet Singh, Sonia Santos, Paul James, Gary Black, Meilan Huang, Kshatresh Dubey

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-0v30j-v2

Polymer Science

Review

Disinfectants Role in the Prevention of Spreading the COVID-19 and Other Infectious Diseases – The Need for Functional Polymers!

Konda Reddy Kunduru, Neta Kutner, Eid Nassar-Marjiya, Merna Shaheen-Mualim, Luna Rizik, Shady Farah

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-tncn2-v2

Catalysis

Working Paper

Markovnikov Alcohols via Epoxide Hydroboration by Molecular Rock-Forming Metal Catalysts

Guoqi Zhang, Haisu Zeng, Shengping Zheng, Michelle Neary, Pavel Dub

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-c9n92

Materials Science

Working Paper

Radiolysis-Driven Evolution of Gold Nanostructures – Model Verification by Scale Bridging in situ Liquid-Phase Transmission Electron Microscopy and X-ray Diffraction

Birk Fritsch, Tobias Sebastian Zech, Mark Peter Bruns, Andreas Körner, Saba Khadivianazar, Mingjian Wu, Neda Zargar Talebi, Sannakaisa Virtanen, Tobias Unruh, Michael Peter Max Jank, Erdmann Spiecker, Andreas Hutzler

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-69w11-v2

Biological and Medicinal Chemistry

Working Paper

Solvent-free Synthesis of polymethoxy and dichloro p-nitrophenyl hydrazones

Sodeeq Babalola, Abdullah Idris, Yeken Sani, Asmau Hamza, Nosakhare Igie, Hayatudeen Muhammad, Gowin Erumiseli, Lateef Bakare

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-3r6jj

Analytical Chemistry

Working Paper

Comparison of three active 1,2-indanedione-zinc formulations for fingermark detection in the context of limited resources and supply chain risks in Seychelles

Jemmy T. Bouzin, Aaron J. Horrocks, Georgina Sauzier, Stephen M. Bleay, Simon W. Lewis

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-g6x80

Nanoscience

Working Paper

DNA-Origami surface patterning through polymer conjugation

Nico Alleva, Pia Winterwerber, Colette J. Whitfield, David Ng, Tanja Weil

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-6lvgb

Theoretical and Computational Chemistry

Working Paper

Error quantification of phase transition quantities from cluster weighting calculations

Jan Blasius, Paul Zaby, Jürgen Dölz, Barbara Kirchner

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-xwn74

Nanoscience

Working Paper

Autonomous Non-Equilibrium Self-Assembly and Molecular Movements Powered by Electrical Energy

Giulio Ragazzon, Marco Malferrari, Arturo Arduini, Andrea Secchi, Stefania Rapino, Serena Silvi, Alberto Credi

Posted

Apr 08, 2022

10.26434/chemrxiv-2021-l6399-v2

Nanoscience

Working Paper

Tripeptide-assisted gold nanocluster formation for sensing Fe3+ and Cu2+

Jonghae Youn, Peiyuan Kang, Justin Crowe, Caleb Thornsbury, Peter Kim, Zhenpeng Qin, Jiyong Lee

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-zwbkk

Biological and Medicinal Chemistry

Working Paper

A Formylglycine-Peptide for the Site-Directed Identification of Phosphotyrosine-Mimetic Fragments

Markus Tiemann, Eric Nawrotzky, Peter Schmieder, Leon Wehrhan, Silke Bergemann, Vera Martos, Christoph Arkona, Bettina G. Keller, Jörg Rademann

Posted

Apr 08, 2022

10.26434/chemrxiv-2022-20bf2

Physical Chemistry

Working Paper

The Absorption of Phosphonium Cations and Dications into a Hydrated POPC Phospholipid Bilayer: a Computational Study

Visakh Pillai, Pallavi Kumari, Antonio Benedetto, Dorothea Gobbo, Pietro Ballone

Posted

Apr 09, 2022

10.26434/chemrxiv-2022-7lrps-v2

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of bromo, chloro, and fluoro ring-substituted 2-methoxyethyl phenylcyanoacrylates

Fernanda Aviles, Grace D. Lee, Mae I. Z. Madrid, Jullisa J. Maya, Andrew S. Nuelle, Nancy Padilla, Gia K. Pappas, Rechal K. Patel, Emily Schroeder, Farheen Shethwala, Jordan Villa, Misael Villegas, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-23jw2

Biological and Medicinal Chemistry

Working Paper

Structural insight on the mechanism of an electron-bifurcating [FeFe] hydrogenase

Chris Furlan, Nipa Chongdar, Pooja Gupta, Wolfgang Lubitz, Hideaki Ogata, James Blaza, James Birrell

Posted

Apr 11, 2022

10.26434/chemrxiv-2021-m2jgl-v2

Biological and Medicinal Chemistry

Working Paper

Discovery of novel drug-like antitubercular hits targeting the MEP pathway enzyme DXPS by strategic application of ligand-based virtual screening

Di Zhu, Sandra Johannsen, Tiziana Masini, Céline Simonin, Jörg Haupenthal, Boris Illarionov, Anastasia Andreas, Mahendra Awale, Robin M. Gierse, Tridia van der Laan, Ramon van der Vlag, Rita Nasti, Mael Poizat, Eric Buhler, Norbert Reiling, Rolf Müller, Markus Fischer, Jean-Louis Reymond, Anna K. H. Hirsch

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-73fb5-v2

Energy

Working Paper

High-voltage dilute ether electrolytes enabled by regulating interfacial structure

Huwei Wang, Jinkai Zhang, Haodong Zhang, Wei Li, Ming Chen, Qing Guo, Kah Chun Lau, Liang Zeng, Guang Feng, Dengyun Zhai, Feiyu Kang

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-hn3hd-v2

Analytical Chemistry

Working Paper

Reactivities of 1,2-, 1,3-, and 1,4- Dihydroxynaphthalenes toward Electrogenerated Superoxide in N,N-Dimethylformamide through Proton-coupled Electron Transfer

Tatsushi Nakayama, Uno Bunji

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-lfbdn

Organic Chemistry

Working Paper

Balancing water solubility with membrane permeability in the design of a synthetic ionophore

Kylie Yang, Jessica Boles, Lisa White, Kira Hilton, Hin Yuk Lai, Yifan Long, Jennifer Hiscock, Cally Haynes

Posted

Apr 11, 2022

10.26434/chemrxiv-2021-rpxhs-v2

Energy

Working Paper

Room Temperature Electrochemical Fluoride (De)Insertion into the Defect Pyrochlore CsMnFeF6

Jessica Andrews, Eric McClure, Kenneth Jew, Molleigh Preefer, Ahamed Irshad, Matthew Lertola, Daniel Robertson, Charlene Salamat, Michael Brady, Louis Piper, Sarah Tolbert, Johanna Nelson Weker, Brad Chmelka, Bruce Dunn, Sri Narayan, William West, Brent Melot

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-0w3lp

Analytical Chemistry

Working Paper

Rapid Online Oxidation of Proteins and Peptides via Electrospray-Accelerated Ozonation

Nicholas Borotto, Talitha Richards

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-5pt38-v2

Physical Chemistry

Working Paper

Non-metal to metal transition of magnesia supported Au clusters affects the ultrafast dissociation dynamics of adsorbed CH3Br molecules

Mihai E. Vaida, Takat B. Rawal, Thorsten M. Bernhardt, Brett M. Marsh, Talat S. Rahman, Stephen R. Leone

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-xmz2v-v2

Biological and Medicinal Chemistry

Working Paper

Construction of balanced, chemically dissimilar training, validation and test sets for machine learning on molecular datasets

Giovanni A. Tricarico, Johan Hofmans, Eelke B. Lenselink, Miriam López-Ramos, Marie-Pierre Dréanic, Pieter F. W. Stouten

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-m8l33-v2

Biological and Medicinal Chemistry

Working Paper

Tunable Cysteine-Targeting Electrophilic Hetero-Aromatic Warheads Induce Ferroptosis

Endri Karaj, Shaimaa H. Sindi, Nishanth Kuganesan, Lalith Perera, William Taylor, L. M. Viranga Tillekeratne

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-h9t07

Chemical Engineering and Industrial Chemistry

Working Paper

Financial viability and environmental sustainability of fecal sludge treatment with Omni Processors

Lewis Rowles, Victoria Morgan, Yalin Li, Xinyi Zhang, Shion Watabe, Tyler Stephen, Hannah Lohman, Derek DeSouza, Jeff Hallowell, Roland Cusick, Jeremy Guest

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-r7443

Physical Chemistry

Working Paper

An Overview of the SAMPL8 Host-Guest Binding Challenge

Martin Amezcua, Jeffry Setiadi, Yunhui Ge, David Mobley

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-lwd0h

Analytical Chemistry

Working Paper

Enhanced Exosome Immunodetection by Integration of Silica Inverse Opal Architectures as Nanostructured Sensors in Quartz Crystal Microbalance with Dissipation Monitoring

Jugal Suthar, Alberto Alvarez-Fernandez, Alaric Taylor, Gareth R Williams, Stefan Guldin

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-k4f4w

Physical Chemistry

Working Paper

Medium-density amorphous ice

Alexander Rosu-Finsen, Michael Davies, Alfred Amon, Andrea Sella, Angelos Michaelides, Christoph Salzmann

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-6ncg6

Catalysis

Working Paper

Photocatalyzed dehydrogenation of aliphatic N- heterocycles releasing dihydrogen

Ritu, Saikat Das, Ya Ming Tian, Tobias Karl, Nidhi Jain, Burkhard Koenig

Posted

Apr 11, 2022

10.26434/chemrxiv-2022-zb1kd

Organic Chemistry

Working Paper

Discovery, Isolation, Heterologous Expression and Mode of Action Studies of the Antibiotic Polyketide Tatiomicin from Amycolatopsis sp. DEM30355

Bernhard Kepplinger, Lina Mardiana, Joseph Cowell, Stephanie Morton-Laing, Corinne Wills, Yousef Dashti, Emma Marrs, John Perry, Joe Grey, Michael Goodfellow, Jeff Errington, Michael Probert, Bill Clegg, Jonathan Bogaerts, Wouter Herrebout, Nick E. E. Allenby, Michael Hall

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-cx468-v2

Organic Chemistry

Working Paper

Enantioselective Synthesis of N-Alkylindoles Enabled by Nickel-Catalyzed Modular, Unified C-C Coupling

Lun Li, Jiangtao Ren, Jingjie Zhou, Xiaomei Wu, Zhihui Shao, Xiaodong Yang, Deyun Qian

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-kpq9c

Catalysis

Working Paper

Suppressing H2O2 formation in oxygen reduction reaction using Co-Cu composite electrodes

Sekhar Biswal, Chinmoy Ranjan

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-sbg4h

Analytical Chemistry

Working Paper

High-throughput Nano-DESI Mass Spectrometry Imaging of Biological Tissues Using an Integrated Microfluidic Probe

Xiangtang Li, Hang Hu, Ruichuan Yin, Yingju Li, Xiaofei Sun, Sudhansu K. Dey, Julia Laskin

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-78vm2

Biological and Medicinal Chemistry

Working Paper

Identification of three new inhibitor classes against Plasmodium falciparum

Sandra Johannsen, Robin M. Gierse, Arne Krüger, Rachel L. Edwards, Vittoria Nanna, Anna Fontana, Di Zhu, Tizina Masini, Lais Pessanha de Carvalho, Mael Poizat, Bart Kieftenbelt, Dana M. Hodge, Sophie Alvarez, Daan Bunt, Kamila Anna Meissner, Edmarcia Elisa de Souza, Melloney Dröge, Bernard van Vliet, Jack de Hartog, Michael C. Hutter, Jana Held, Audrey R. Odom John, Carsten Wrenger, Anna K. H. Hirsch

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-npslc

Theoretical and Computational Chemistry

Working Paper

Assessing recent time-dependent double-hybrid density functionals on doublet-doublet excitations

Joshua Van Dijk, Marcos Casanova-Paez, Lars Goerigk

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-xztxl-v2

Chemical Engineering and Industrial Chemistry

Working Paper

Thermodynamic modeling of adsorption at the liquid-solid interface

Rajasi Shukre, Shikha Bhaiya, Usman Hamid, Hla Tun, Chau-Chyun Chen

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-gmj61

Nanoscience

Working Paper

High Pressure Induced Formation of Carbon Nanorods from Tetracosane

Jiaxu Liang, Christopher P. Ender, Pascal Rohrbeck, Robert Graf, Ingo Lieberwirth, Manfred Wagner, Stefan A. L. Weber, Klaus Müllen, Tanja Weil

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-2g6dl

Biological and Medicinal Chemistry

Working Paper

Phytochemical and antimicrobial studies of Xylopia aethiopica stem bark extracts

Sodeeq Babalola, Adeyemi Gabriel

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-5rs0r

Inorganic Chemistry

Working Paper

Structural Diversity in Oxoiridates with 1D IrnO3(n+1) Chain Fragments and Flat Bands

Shu Guo, Hillary E. Mitchell Warden, R. J. Cava

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-jhn28

Materials Chemistry

Working Paper

Unusual, hierarchically structured composite of sugarcane pulp bagasse biochar loaded with Cu/Ni bimetallic nanoparticles

Mengqi Tang, Youssef Snoussi, Arvind Bhakta, Mohamed El Garah, Ahmed Khalil, Souad Ammar, Mohamed Chehimi

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-rh3r6

Catalysis

Working Paper

Deuteron-decoupled singlet NMR in low magnetic fields: Application to the hyperpolarization of succinic acid

Laurynas Dagys, Christian Bengs, Gamal A. I. Moustafa, Malcolm H. Levitt

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-k8mks

Organic Chemistry

Working Paper

Nickel-Catalyzed Heteroaromatic C–H Alkylation via Ligand-to-Ligand Hydrogen Transfer

Mo Chen, John Montgomery

Posted

Apr 12, 2022

10.26434/chemrxiv-2022-n7s8h

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of dimethyl and dimethoxy ring-substituted 2-methoxyethyl phenylcyanoacrylates

Sean F. Bobrov, Elizabeth J. Bruce, Kailee J. Buttice, Eduardo Cortes, Fiona M. Cotter, Kathleen M. Fortune, Svetlana Galkina, Nick Goedert, Erin D. Jurgerson, Kelly J. Mcgowen, Maximilian J. Nufer, Esha K. Patel, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-6s7p3

Analytical Chemistry

Working Paper

Identification of single amino acid chiral and positional isomers using an electrostatically asymmetric nanopore

Jiajun Wang, Jigneshkumar Dahyabhai Prajapati, Fan Gao, Yi-Lun Ying, Ulrich Kleinekathöfer, Mathias Winterhalter, Yi-Tao Long

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-8r9j3

Polymer Science

Working Paper

Development of Poly(2-oxazoline)s and poly(2-oxazine)s based formulation library and estimation of polymer/drug compatibility.

Malik Salman Haider, Robert Luxenhofer

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-s8xc3

Catalysis

Working Paper

Prediction of enantioselectivity by monitoring reaction intermediates

Roelant Hilgers, Sin Yong Teng, Anamarija Bris, Aleksandr Y. Pereverzev, Paul White, Jeroen Jansen, Jana Roithova

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-0mw6k

Analytical Chemistry

Review

Recent Advances in Biologic Therapeutic N-Glycan Preparation Techniques and Analytical Methods for Facilitating Biomanufacturing Automation

Erin Tiwold, Aron Gyorgypal, Shishir Chundawat

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-sdq2g

Physical Chemistry

Working Paper

Brave New Surfactant World Revisited by Thermoalkalophilic Lipases: SDS as a Potential Substrate Analog

Mohamed Shehata, Aise Unlu, Javier Iglesias-Fernandez, Silvia Osuna, Ugur Sezerman, Emel Timucin

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-wvp9c

Catalysis

Working Paper

Potential-dependent Pt(111)—water interface: Tackling the challenge of a consistent treatment of electrochemical interfaces

Laura Braunwarth, Christoph Jung, Timo Jacob

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-xndvx

Organometallic Chemistry

Working Paper

Regioselective Boracarboxylation of α-Substituted Vinyl Arenes

Steven W. Knowlden, Brian V. Popp

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-t31fm

Organic Chemistry

Working Paper

Time-resolved Atomistic Imaging and Statistical Analysis of Daptomycin Oligomers with and without Calcium Ion

Takayuki Nakamuro, Ko Kamei, Keyi Sun, Jeffrey W. Bode, Koji Harano, Eiichi Nakamura

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-xdkxs-v2

Catalysis

Working Paper

Versatile biogenesis of Silver-Copper nanoparticles over arylated pulp sugarcane bagasse- derived biochar: high catalytic performance

Youssef Snoussi, Mohamed M. Chehimi, Souad Ammar, Mohamed El Garah, Ahmed M. Khalil

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-dlxrh

Energy

Working Paper

Severe Slugging Flow Identification from Topological Indicators

Simone Casolo

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-ddd4n-v2

Inorganic Chemistry

Working Paper

Metal-free NH-oxidative addition at phospha-Wittig reagents

Fabian Dankert, Jan-Erik Siewert, Florian Weigend, Christian Hering-Junghans

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-w5xvh

Materials Chemistry

Working Paper

Not all aggregates are made the same: Distinct structures of solution aggregates drastically modulate assembly pathways, morphology and electronic properties of conjugated polymers

Zhuang Xu, Kyung Sun Park, Justin J. Kwok, Oliver Lin, Bijal B. Patel, Prapti Kafle, Daniel W. Davies, Qian Chen, Ying Diao

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-rz8m6

Materials Chemistry

Working Paper

Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates

Arundhati Deshmukh, Niklas Geue, Nadine Bradbury, Timothy Atallah, Chern Chuang, Monica Pengshung, Jianshu Cao, Ellen Sletten, Daniel Neuhauser, Justin Caram

Posted

Apr 13, 2022

10.26434/chemrxiv-2021-ql3b7-v3

Analytical Chemistry

Working Paper

A Paper-Based Cytometer for the Detection and Enumeration of White Blood Cells According to their Immunophenotype

Lara P. Murray, Charles R. Mace

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-w9k29-v2

Catalysis

Working Paper

Increasing Al-pair abundance in SSZ-13 zeolite via zeolite synthesis in the presence of alkaline earth metal hydroxide produces hydro-thermally stable Co-, Cu- and Pd-SSZ-13 materials

Konstantin Khivantsev, Miroslaw A. Derewinski, Nicholas R. Jaegers, Daria Boglaienko, Xavier Isidro Pereira Hernandez, Carolyn Pearce, Yong Wang, János Szanyi

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-4hzng-v2

Biological and Medicinal Chemistry

Review

Structure-Activity Relationships of Antibody-Drug Conjugates: A Systematic Review of Chemistry on the Trastuzumab Scaffold

Siddharth Matikonda, Ryan Mclaughlin, Pradeep Shrestha, Carol Lipshultz, Martin Schnermann

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-3z76v

Biological and Medicinal Chemistry

Working Paper

Expanding the PROTAC Toolbox: Targeted Degradation of the Deubiquitinase USP7 in Cancer

Arunima Murgai, Izidor Sosič, Martina Gobec, Patricia Lemnitzer, Matic Proj, Sophie Wittenburg, Michael Gütschow, Jan Krönke, Christian Steinebach

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-9fr99

Biological and Medicinal Chemistry

Working Paper

Antimicrobial activities of hydrazones with a 2,4-dichloro moiety.

Sodeeq Babalola, Nosakhare Igie, Abdullah Idris, Asmau Hamza, Yenken Sanni, Hayatudeen Muhammad, Godwin Erumiseli, Lateef Bakare

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-nzg56

Polymer Science

Working Paper

Redox-triggerable Luciferin-Bioinspired Hydrogels as Injectable and Cell-encapsulating Matrices

Minye Jin, Alisa Gläser, Julieta I. Paez

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-s7thf

Analytical Chemistry

Working Paper

Multiplex chemical labeling of amino acids for protein footprinting structure assessment

Rohit Jain, Nanak Dhillon, Erik Farquhar, Benlian Wang, Xiaolin Li, Janna Kiselar, Mark Chance

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-d62l0

Organic Chemistry

Working Paper

Pretargeted Imaging Beyond the Blood-Brain-Barrier

Vladimir Shalgunov, Sara Lopes van den Broek, Ida Vang Andersen, Rocío García Vázquez, Nakul Raval, Mikael Palner, Yuki Mori, Gabriela Schäfer, Hannes Mikula, Natalie Beschorner, Maiken Nedergaard, Stina Syvänen, Matthias Barz, Gitte Moos Knudsen, Umberto Maria Battisti, Matthias Herth

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-gj597-v2

Materials Chemistry

Working Paper

Facile diazonium modification of pomegranate peel biochar: A stupendous derived relationship between thermal and Raman analyses

Ahmed Khalil, Radhia Msaadi, Wafa Sassi, Imen Ghanmi, Rémy Pires, Laurent Michely, Youssef Snoussi, Alexandre Chevillot-Biraud, Stéphanie Lau-Truong, Mohamed CHEHIMI

Posted

Apr 13, 2022

10.26434/chemrxiv-2021-bttmz-v2

Biological and Medicinal Chemistry

Working Paper

smProdrugs: A repository of small molecule prodrugs

Chinmayee Choudhury, Vivek Kumar

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-6xwd7

Organic Chemistry

Working Paper

Self-complementary Dimers Based on Zwitterionic Halogen Bond Donors

Raffaella Papagna, Elric Engelage, Hermina Wieske, Mate Erdelyi, Stefan Huber

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-0xf4t

Theoretical and Computational Chemistry

Working Paper

DECIMER - Hand-drawn molecule images dataset

Henning Otto Brinkhaus, Achim Zielesny, Christoph Steinbeck, Kohulan Rajan

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-6gfch

Physical Chemistry

Working Paper

The influence of coordination mode on the redox properties of copper complexes with Aβ(3-16) and its pyroglutamate counterpart pAβ(3-16)

Magdalena Z. Wiloch, Natalia Baran, Martin Jönsson-Niedziółka

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-gzkdm

Analytical Chemistry

Working Paper

Minimum Distance Between Two Epitopes in Sandwich Immunoassays for Small Molecules

Yuchen Bai, Jie Fei, Weilin Wu, Leina Dou, Minggang Liu, Shibei Shao, Wenbo Yu, Kai Wen, Jianzhong Shen, Zhanhui Wang

Posted

Apr 13, 2022

10.26434/chemrxiv-2022-dptg8

Organic Chemistry

Working Paper

Site-Selective Synthesis of 2,4,6-Collidinium Salts via Electrooxidative C–H Functionalization

Bill Motsch, Sarah Wengryniuk

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-pmrc4

Analytical Chemistry

Working Paper

Assessing the Breadth of Adduct Formation between Flavouring Molecules and Carrier Fluids within Electronic Cigarette Liquid Products

Grace Gschwend, Caitlin Jenkins, Celine Kelso, Jody Morgan, Alison Jones

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-fffx0

Catalysis

Working Paper

Controlled selectivity through reversible inhibition of the catalyst: Stereodivergent semihydrogenation of alkynes

Jie Luo, Yaoyu Liang, Michael Montag, Yael Diskin-Posner, Liat Avram, David Milstein

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-3wt11

Physical Chemistry

Working Paper

Mechanism of Tubulin Oligomers and Single-Rings Disassembly Catastrophe

Asaf Shemesh, Avi Ginsburg, Raviv Dharan, Yael Levi-Kalisman, Israel Ringel, Uri Raviv

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-93whb

Inorganic Chemistry

Working Paper

Insights on the Lewis Superacid Al(OTeF5)3: Solvent Adducts, Characterization and Properties

Kurt F. Hoffmann, Anja Wiesner, Simon Steinhauer, Sebastian Riedel

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-9z6j7

Organic Chemistry

Working Paper

Enantioselective Intermolecular Aminofluorination of Alkenes via I(I)/I(III) Catalysis

Michael Schäfer, Timo Stünkel, Constantin Daniliuc, Ryan Gilmour

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-jnslk

Physical Chemistry

Working Paper

Static Quasi-Double Emulsions as Programmable Microcrystallizers for Controllable Polymorphic Crystallization

Yin Wu, Nankun Xiong, Yanwu Liu, Tengbao Xie, Qiang Zhao, Gang Li

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-f76tr

Energy

Working Paper

Spins at work: probing charging and discharging of organic radical batteries by electron paramagnetic resonance spectroscopy

Ilia Kulikov, Naitik A. Panjwani, Anatoliy A. Vereshchagin, Domenik Spallek, Daniil A. Lukianov, Elena A. Alekseeva, Oleg V. Levin, Jan Behrends

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-zctv6

Inorganic Chemistry

Working Paper

On the ambiphilic character of phosphanylidenephosphoranes and manipulation of phosphinidenoid reactivity with Lewis acids

Fabian Dankert, Malte Fischer, Christian Hering-Junghans

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-drdkg

Chemical Engineering and Industrial Chemistry

Review

Bio-based Polymers: A Mini Review

Xiang Yu

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-1bnrm

Theoretical and Computational Chemistry

Working Paper

Augmented Hill-Climb increases reinforcement learning efficiency for language-based de novo molecule generation

Morgan Thomas, Noel M. O'Boyle, Andreas Bender, Chris de Graaf

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-prz2r

Analytical Chemistry

Working Paper

On the mechanism of theta capillary nanoelectrospray ionization for the formation of highly charged protein ions directly from native solutions

Susannah Brown, Muhammad Zenaidee, Joseph Loo, Rachel Ogorzalek Loo, William Donald

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-lvptc

Materials Chemistry

Working Paper

Automated design of Li+-conducting polymer by quantum-inspired annealing

Kan Hatakeyama-Sato, Hiroki Adachi, Momoka Umeki, Takahiro Kashikawa, Koichi Kimura, Kenichi Oyaizu

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-5nm8t

Theoretical and Computational Chemistry

Working Paper

The significance of negativity of the target density in Frozen-Density Embedding Theory based simulations

Niccolò Ricardi, Cristina Elizabeth González-Espinoza, Tomasz Adam Wesołowski

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-107gw

Theoretical and Computational Chemistry

Working Paper

Induced-Fit Docking Enables Accurate Free Energy Perturbation Calculations in Homology Models

Tianchuan Xu, Kai Zhu, Alexandre Beautrait, Jeremie Vendome, Kenneth Borrelli, Robert Abel, Richard Friesner, Edward Miller

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-mq9n3

Biological and Medicinal Chemistry

Working Paper

A Strategy for Engineering High Photolysis Efficiency of Photocleavable Protecting Groups Through Cation Stabilization

Albert M. Schulte, Georgios Alachouzos, Wiktor Szymanski, Ben L. Feringa

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-8078d

Catalysis

Working Paper

The structural evolution of Mo2C and Mo2C/SiO2 under dry reforming of methane conditions: morphology and support effects

Alexey Kurlov, Stoian Dragos, Ali Baghi Zadeh, Evgenia Kountoupi, Evgeniya Deeva, Marc Willinger, Paula Abdala, Alexey Fedorov, Christoph Müller

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-0qh5w

Organic Chemistry

Working Paper

Site-Selective, Stereocontrolled Glycosylation Catalyzed by Bis-Thioureas

Qiuhan Li, Samuel M. Levi, Corin C. Wagen, Alison E. Wendlandt, Eric N. Jacobsen

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-4wm4t

Theoretical and Computational Chemistry

Working Paper

Magnetic Exchange Interactions in Binuclear and Tetranuclear Iron (III) Complexes Described by Spin-Flip DFT and Heisenberg Effective Hamiltonians

Saikiran Kotaru, Sven Kähler, Maristella Alessio, Anna I. Krylov

Posted

Apr 15, 2022

10.26434/chemrxiv-2021-4s6lc-v3

Theoretical and Computational Chemistry

Working Paper

Improving force field accuracy by training against condensed phase mixture properties

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

Posted

Apr 15, 2022

10.26434/chemrxiv-2021-gsgr4-v3

Catalysis

Working Paper

Catalytic, Undirected Borylation of Tertiary C–H Bonds in Bicyclo[1.1.1]pentanes and Bicyclo[2.1.1]hexanes

Isaac F. Yu, Jenna L. Manske, Alejandro Diéguez-vázquez, Antonio Misale, Alexander E. Pashenko, Sergey V. Ryabukhin, Dmitriy M. Volochnyuk, John F. Hartwig

Posted

Apr 15, 2022

10.26434/chemrxiv-2022-pzs6m

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of ring-disubstituted 2-methoxyethyl phenylcyanoacrylates

Imaad Allahrakha, Vikram Bhagavat, Justin Bodner, Deanna M. Briones, Jacqueline C. Calderon, Nadia Quad, Abdul Rafay, Claire M. Sagartz, Sid Sarfaraz, Adam W.T. Steffeck, Sabah M. Sulaiman, Stephanie L. Taiberg, Skyler M. Thompson, Joanna L. Torres, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-kpz6l

Biological and Medicinal Chemistry

Working Paper

Identification of potential anti-COVID-19 drug leads from Medicinal Plants through Virtual High-Throughput Screening

Rohoullah Firouzi, Mitra Ashouri

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-zsk04

Inorganic Chemistry

Working Paper

Mechanical Bond Enhanced Lithium Halide Ion-Pair Binding by Halogen Bonding Heteroditopic Rotaxanes

Vihanga Munasinghe, Jessica Pancholi, Dilhan Manawadu, Zongyao Zhang, Paul Beer

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-dzpcg

Materials Chemistry

Working Paper

More is different: activating luminescence in aggregate via restriction of inter-molecular motion

tu deshuang, Lianrui Hu, Xuhui Bian, Yucui Zhang, Herman H. Y. Sung, KWOK Tsz Kin Ryan, Jacky W. Y. Lam, Ian Duncan WILLIAMS, lei han, Ben Zhong Tang

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-dgm9h

Inorganic Chemistry

Working Paper

An Amorphous Teflate Doped Aluminium Chlorofluoride: A Solid Lewis Superacid for the Dehydrofluorination of Fluoroalkanes

Thomas Braun, Minh Bui, Kurt Hoffmann, Sebastian Riedel, Christian Heinekamp, Kerstin Scheurell, Gudrun Scholz, Tomasz Stawski, Franziska Emmerling

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-vr6fm

Materials Chemistry

Working Paper

Control of dual emission behaviour of μ-oxo-bridged Si(IV) corrole dimers by substituent bulkiness

Kyo Yamagata, Kento Ueta, Akito Nakai, Atsuhiro Osuka, Takayuki Tanaka

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-9s40c

Inorganic Chemistry

Working Paper

Metallic to half-metallic transition driven by pressure and anion composition in niobium oxyfluoride

Eliza K. Dempsey, James Cumby

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-g4s6z

Polymer Science

Working Paper

Surface Functionalization of Polypropylene Nonwoven Fabric for Introducing Repeatable Controlled Drug Release Property

Keita Yamamoto, Haruyasu Asahara, Maiko Moriguchi, Tsuyoshi Inoue

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-j8hjs

Biological and Medicinal Chemistry

Working Paper

Phosphine-Mediated Three-Component Bioconjugation of Amino- and Azidosaccharides in Ionic Liquids

Jun Ohata, Yvonne Hall, Chiamaka Uzoewulu, Zeinab Nizam, Seiya Ishizawa, Hisham El-Shaffey

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-k76gn

Organic Chemistry

Working Paper

Facile Generation of Fused Seven-Membered Polycyclic Systems via Ring Expansion and Application to the Total Synthesis of Sesquiterpenoids

Zhimin Xing, Bowen Fang, Shangwen Luo, Xingang Xie, Xiaolei wang

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-jm3bv

Materials Science

Review

Sensors and energy harvesting devices applicable on cellulose products – a literature survey

Tiffany Abitbol, Dagmawi Belaineh, Valerio Beni, Robert Brooke, Jesper Edberg, Omid Hosseinaei, Karl Håkansson, Yusuf Mulla, Mats Sandberg, Xin Wang

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-x1tl0

Theoretical and Computational Chemistry

Working Paper

Polarizable MD and QM/MM Investigation of Acrylamide-based Leads to Target the Main Protease of SARS-CoV-2

Jorge Nochebuena, G. Andrés Cisneros

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-gzk0r

Physical Chemistry

Working Paper

Synthesis and Optical Characterization of a Rhodamine B Spirolactam Dimer

Brandy-Fey Stratton, Angelina Pierre, Elizabeth Riser, Nathan Grinalds, Charles Edwards, Anna Wohlwend, Jacob Bauer, Rachel Spera, Lauren Pferdmenges, Kaitlyn Griffith, Brandon Hunter, Petia Bobadova-Parvanova, Cynthia Day, Pamela Lundin, Keir Fogarty

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-f20qv-v2

Biological and Medicinal Chemistry

Working Paper

Peptidomimetic small-molecule inhibitors of 3CLPro activity and Spike-ACE2 interaction: towards dual-action molecules against Coronavirus infections

Filomena Tedesco, Lorenzo Calugi, Elena Lenci, Andrea Trabocchi

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-82s0k

Biological and Medicinal Chemistry

Review

Chiral Posttranslational Modification to Lysine epsilon-Amino Groups

Carlos Moreno–Yruela, Michael Bæk, Fabrizio Monda, Christian Adam Olsen

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-s3xls

Chemical Engineering and Industrial Chemistry

Working Paper

Hybrid, Interpretable Machine Learning for Thermodynamic Property Estimation using Grammar2vec for Molecular Representation

Vipul Mann, Karoline Brito, Rafiqul Gani, Venkat Venkatasubramanian

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-wwsw7

Chemical Engineering and Industrial Chemistry

Working Paper

A Microporous Poly(arylene ether) Platform for Membrane-Based Gas Separation

Sheng Guo, Jing Ying Yeo, Francesco Benedetti, Duha Syar, Timothy Swager, Zachary Smith

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-2496w-v2

Materials Chemistry

Working Paper

Achieving Diversified Emissive Behaviors of AIE, TADF, RTP, Dual-RTP and Mechanoluminescence from Simple Organic Molecules by Positional Isomerism

Yu Xiong, Junyi Gong, Junkai Liu, Deliang Wang, Hongzhuo Wu, Zheng Zhao, Manman Fang, Zhen Li, Dong Wang, Ben Zhong Tang

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-1sq0w

Earth, Space, and Environmental Chemistry

Working Paper

Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations

Sohag Biswas, Sharma Yamijala, Bryan Wong

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-rckld

Physical Chemistry

Working Paper

Generative Adversarial Neural Networks for Denoising Coherent Multidimensional Spectra

Ziareena Al-Mualem, Carlos Baiz

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-kcxf7

Nanoscience

Working Paper

A photonanozyme with light-empowered specific peroxidase-mimicking activity

Sili Lin, Wenlong Tan, Pengfei Han, Xu Li, Jinzhao Li, Zhou Nie, Kun Li

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-xp5tj

Theoretical and Computational Chemistry

Working Paper

First report of q-RASAR modeling towards an approach of easy interpretability and efficient transferability

Arkaprava Banerjee, Kunal Roy

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-0qclt

Organic Chemistry

Working Paper

Formation of Keteniminium Salts: Mechanistic Aspects and Substituent Effects

Zeynep Aktas, Gamze Tanriver, Pierre Quinodoz, Dylan Dagoneau, Amandine Kolleth, Alexandre Lumbroso, Sarah Sulzer-Mossé, Alain De Mesmaeker, Saron Catak

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-24jhd

Materials Science

Working Paper

Emerging chemical heterogeneities in a commercial 18650 Li-ion battery during early cycling

Dorota Matras, Thomas E. Ashton, Hongyang Dong, Marta Mirolo, Isaac Martens, Jakub Drnec, Jawwad A. Darr, Paul D. Quinn, Simon D.M. Jacques, Andrew M. Beale, Antonis Vamvakeros

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-4b442-v2

Analytical Chemistry

Working Paper

Digital chromatography: separating amino acids into spatially discrete containers

G Sampath

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-tskhp-v2

Inorganic Chemistry

Working Paper

Large Piezoelectric Response in Ferroelectric/Multiferroelectric Metal Oxyhalides MOX2 (M = Ti, V and X = F, Cl and Br) Monolayers

Mohammad Noor-A-Alam, Michael Nolan

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-0tdf7

Analytical Chemistry

Working Paper

Nucleic acid extraction from complex biofluid using toothpick-actuated over-the-counter medical-grade cotton

Shrawan Kumar, Anjali Kharb, Aman Vazirani, Rajinder Singh Chauhan, Goutam Pramanik, Mrittika Sengupta, Souradyuti Ghosh

Posted

Apr 18, 2022

10.26434/chemrxiv-2022-v7rmw-v2

Theoretical and Computational Chemistry

Working Paper

Deriving a novel methodology for Nano-BioFETs and analyzing the effect of high-k oxides on the amino-acids sensing application

Rakshita Dhar, Naveen Kumar, Cesar Pascual Garcia, Vihar Georgiev

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-hlmxk

Materials Chemistry

Working Paper

A Data-Science Approach to Predict the Heat Capacity of Nanoporous Materials

Seyed Mohamad Moosavi, Balázs Álmos Novotny, Daniele Ongari, Elias Moubarak, Mehrdad Asgari, Özge Kadioglu, Charithea Charalambous, Andres Guerrero, Amir H. Farmahini, Lev Sarkisov, Susana Garcia, Frank Noé, Berend Smit

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-5xt71

Theoretical and Computational Chemistry

Working Paper

Protobiotic network reproducers are compositional attractors: enhanced probability for life’s origin

Amit Kahana, Lior Segev, Doron Lancet

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-nh350

Biological and Medicinal Chemistry

Working Paper

Virtual reality sampled pathways guide free energy calculation of protein-ligand binding

Helen Deeks, Kirill Zinovjev, Jonathan Barnoud, Adrian Mulholland, Marc van der Kamp, David Glowacki

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-w89tc

Theoretical and Computational Chemistry

Working Paper

Reaction SPL - extension of a public document markup standard to chemical reactions

Gunther Schadow, Yulia Borodina, Victorien Delannée, Wolf-Dietrich Ihlenfeldt, Alexander Godfrey, Marc Nicklaus

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-28pt7-v2

Biological and Medicinal Chemistry

Working Paper

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors Inhibitors

Shunzhou Wan, Agastya Bhati, David Wright, Ian Wall, Alan Graves, Darren Green, Peter Coveney

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-hrxqs-v2

Materials Science

Working Paper

A straightforward method to quantify the electron-delocalizing ability of pi-conjugated molecules

David Bradley, Callum Branley, Martin Peeks

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-lnp1r-v2

Catalysis

Working Paper

Controlling substrate selectivity in cross coupling with light

Pradipta Das, Eliot Woods, Jack Ly, Jack Olding, Kayla Presley, Brennan Romanoff, Tod Grusenmeyer, Emily Weiss, Julia Kalow

Posted

Apr 19, 2022

10.26434/chemrxiv-2021-8wqv0-v2

Materials Chemistry

Working Paper

Solution Processable Polytriazoles from Spirocyclic Monomers for Membrane-based Hydrocarbon Separations

Nicholas Bruno, Ronita Mathias, Guanghui Zhu, Yun-Ho Ahn, Neel Rangnekar, J.R. Johnson, Scott Hoy, Irene Bechis, Andrew Tarzia, Kim Jelfs, Benjamin McCool, Ryan Lively, MG Finn

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-0g577

Analytical Chemistry

Working Paper

Deciphering the molecular mechanism of substrate-induced assembling of gold nanocube arrays toward accelerated electrocatalytic effect employing heterogeneous diffusion fields confinement

Pawel Niedzialkowski, Adrian Koterwa, Adrian Olejnik, Artur Zielinski, Karolina Gornicka, Mateusz Brodowski, Robert Bogdanowicz, Jacek Ryl

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-v4dps-v2

Catalysis

Working Paper

Asymmetric synthesis of nortropanes via Rh-catalysed allylic arylation

Yan Zhang, F. Wieland Goetzke, Kirsten E. Christensen, Stephen P. Fletcher

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-qfp1d

Materials Science

Working Paper

Contact resistance of carbon-Li𝑥(Ni,Mn,Co)O2 interfaces

Jimmy Jiahong Kuo, Stephen Dongmin Kang, William C. Chueh

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-1m2wh

Organic Chemistry

Working Paper

Carbonylative Olefin Hydroacylation with Alkyl Halides by Multiphoton Tandem Photoredox Catalysis in Flow

Jose Forni, Vir Gandhi, Anastasios Polyzos

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-c3vg6

Theoretical and Computational Chemistry

Working Paper

A Data-Driven and Topological Mapping Approach for the A Priori Prediction of Stable Molecular Crystalline Hydrates

Richard Hong, Alessandra Mattei, Ahmad Sheikh, Mark Tuckerman

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-qqt4d

Catalysis

Working Paper

Role of Water Structure in Alkaline Water Electrolysis

Narayanan Tharangattu Narayanan, Anku Guha, Mihir Sahoo, Khorsed Alam, Krishna Rao D, Prasenjit Sen

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-j2whv

Materials Chemistry

Working Paper

Direct Synthesis of Mesoionic Carbene (MIC) Stabilized Gold Nanoparticles from 1,2,3-Triazolium Salts

Alexandre Porcheron, Omar Sadek, Salem Ba Sowid, Nathalie Bridonneau, Laura Hippolyte, Dimitri Mercier, Philippe Marcus, Clément Chauvier, Corinne Chanéac, Louis Fensterbank, François Ribot

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-krbwv-v2

Physical Chemistry

Working Paper

Endocytosis of coacervates into liposomes

Tiemei Lu, Susanne Liese, Ludo Schoenmakers, Christoph Weber, Hiroaki Suzuki, Wilhelm Huck, Evan Spruijt

Posted

Apr 19, 2022

10.26434/chemrxiv-2022-cnz4t

Theoretical and Computational Chemistry

Review

Reversible vs. standard hydrogen electrode scale in interfacial electrochemistry from a theoretician's atomistic point of view

Axel Gross

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-c10wr

Materials Chemistry

Working Paper

Mechanical and corrosion characteristics of 6061-T6 Aluminum alloy samples reinforced with alumina micro and nanoparticles fabricated by Friction Stir Processing

Ramin Karami, Mir Ali Asghar Abdollahi

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-5x1w6-v2

Biological and Medicinal Chemistry

Working Paper

An Activity-Based Oxaziridine Platform for Identifying and Developing Covalent Ligands for Functional Allosteric Methionine Sites: Redox-Dependent Inhibition of Cyclin-Dependent Kinase 4

Audrey Reeves, Angel Gonzalez-Valero, Patrick Moon, Edward Miller, Katia Coulonval, Steven Crossley, Xiao Xie, Dan He, Patricia Musacchio, Alec Christian, Jeffrey McKenna, Richard Lewis, Eric Fang, Dustin Dovala, Yipin Lu, Lynn McGregor, Markus Schirle, John Tallarico, Pierre Roger, F. Dean Toste, Christopher Chang

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-9p94z

Catalysis

Working Paper

Homogeneous Electrocatalytic Reduction of CO2 by a CrN3O Complex: Electronic Coupling with Redox-Active Terpyridine Fragment Favors Selectivity for CO

Amelia Reid, Shelby Hooe, Juan Moreno, Diane Dickie, Charles Machan

Posted

Apr 20, 2022

10.26434/chemrxiv-2021-lplvt-v2

Theoretical and Computational Chemistry

Working Paper

Electronic fluctuation in physiological solutions: Trimethylamine N-oxide and tert-butyl alcohol

Nahoko Kuroki, Yukina Uchino, Tamon Funakura, Hirotoshi Mori

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-hj9l4

Organic Chemistry

Working Paper

Silyl formates as hydrosilane surrogates for the transfer hydrosilylation of ketones

R. Martin Romero, Neethu Thyagarajan, Nora Hellou, Clément Chauvier, Timothé Godou, Lucile Anthore-Dalion, Thibault Cantat

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-ww7pj-v2

Catalysis

Working Paper

Thiol catalysis of selenosulfide bond cleavage by a triarylphosphine

Olga Firstova, Oleg Melnyk, Vincent Diemer

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-9qmlh

Physical Chemistry

Working Paper

Solid-state NMR Reveals Asymmetric ATP hydrolysis in the Multidrug ABC Transporter BmrA

Denis Lacabanne, Thomas Wiegand, Margot Di Cesare, Cédric Orelle, Matthias Ernst, Jean-Michel Jault, Beat H. Meier, Anja Böckmann

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-s46dr

Catalysis

Working Paper

Limits to scaling relations between adsorption energies?

Sudarshan Vijay, Georg Kastlunger, Karen Chan, Jens Nørskov

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-90jc8

Catalysis

Working Paper

Unusual water-assisted NO adsorption over Pd/FER calcined at high temperatures: The effect of cation migration

Inhak Song, Konstantin Khivantsev, Mark Bowden, Yiqing Wu, Yong Wang, Janos Szanyi

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-65067

Catalysis

Working Paper

Aluminum Catalyzed Selective Reduction of Heteroallenes via Hy-droboration: Amide/Thioamide/Selenoamide Bonds Construction and C=X (X= O, S, Se) Bond Activation

Nabin Sarkar, Rajata Sahoo, Sharanappa Nembenna

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-141p3

Theoretical and Computational Chemistry

Working Paper

Impact of applicability domains to generative artificial intelligence

Maxime Langevin, Christoph Grebner, Stefan Guessregen, Susanne Sauer, Yi Li, Hans Matter, Marc Bianciotto

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-mdhwz

Analytical Chemistry

Working Paper

The crux of time: A meta-analysis of ex vivo whole blood degradation

Colin Elliott, Aaron Shafer, Theresa Stotesbury

Posted

Apr 20, 2022

10.26434/chemrxiv-2022-lgslx

Physical Chemistry

Working Paper

Advanced Kinetic Characterization

Toyin Omojola

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-gvpxz-v2

Chemical Education

Working Paper

Preprints in chemistry: a research team’s journey

Rosaria Ciriminna, Mario Pagliaro

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-rsg01

Organic Chemistry

Working Paper

Synthesis and styrene copolymerization of fluoro, iodo, phenoxy, methoxy, and methyl ring-disubstituted 2-methoxyethyl phenylcyanoacrylates

Julianne Cappas, Emma Caraus, Sharad Chandra, Jacqueline A. Flores, Emily F. Jorgensen, Spozmai N. Khan, Emilia Kulka, Eiden Lami, Grace A. McGee, Gazmend Sadiku, Rami Sakka, Laith M. Shaban, Mariam Shaikh, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-7gv77

Biological and Medicinal Chemistry

Review

Magnetic field effects in biology from the perspective of the radical pair mechanism

Hadi ZADEH-HAGHIGHI, Christoph Simon

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-brd31

Inorganic Chemistry

Working Paper

Identical Spin Multi-State Reactivity Towards C-H Bond Activation in High-valent Fe/Mn-Oxo/Hydroxo Species

Gopalan Rajaraman, Asmita Sen, Abinash SWAIN, Bhawana Pandey, Azaj Ansari

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-2sqgf

Organic Chemistry

Working Paper

Stimuli-responsive Enaminitrile Molecular Switches as Tunable AIEgens Covering the Chromaticity Space and Acting as Vapor Sensors

Yansong Ren, Alexander Kravchenko, Sheng Xie, Erik Svensson Grape, Zhen Yang, A. Ken Inge, Mingdi Yan, Olof Ramstrom

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-qnd0w

Materials Science

Working Paper

Singlet fission as a polarized spin generator for biological nuclear hyperpolarization

Yusuke Kawashima, Tomoyuki Hamachi, Akio Yamauchi, Koki Nishimura, Yuma Nakashima, Saiya Fujiwara, Nobuo Kimizuka, Tomohiro Ryu, Tetsu Tamura, Masaki Saigo, Ken Onda, Shunsuke Sato, Yasuhiro Kobori, Kenichiro Tateishi, Tomohiro Uesaka, Go Watanabe, Kiyoshi Miyata, Nobuhiro Yanai

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-r4636

Materials Science

Working Paper

Machine Learning Guided Graphdiyne based Nanozyme Discovery

Yujie Jiang, Yixin Yu, Chaohui Zhang, Wenbo Feng, Shen Liu, Zhiling Zhu, Ning Sui

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-4ldc6

Energy

Review

Materials Research Directions Towards a Green Hydrogen Economy: A Review

Zachary Baum, Leilani Lotti Diaz, Tatyana Konovalova, Qiongqiong Zhou

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-8lxxs

Materials Chemistry

Working Paper

Grouped representation of interatomic distances as a similarity measure for crystal structures

Ruizhi Zhang, Sohan Seth, James Cumby

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-9m4jh

Catalysis

Working Paper

Selective hydrodeoxygenation of lignin-derived phenols to aromatics catalyzed by Nb2O5-supported iridium

Gabriel Jeantelot, Simen P. Følkner, Johanna I. S. Manegold, Morten G. Ingebrigtsen, Vidar R. Jensen, Erwan Le Roux

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-hmbjr

Biological and Medicinal Chemistry

Review

Approaches for enhancing the analysis of chemical space for drug discovery

Fernanda I. Saldívar-González, José L. Medina-Franco

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-cn7qr

Physical Chemistry

Working Paper

Dipolar Heteronuclear Correlation Solid-State NMR Experiments Between Half-Integer Quadrupolar Nuclei: The Case of 11B-17O

Rick Dorn, Alexander Paterson, Ivan Hung, Peter Gor'kov, Austin Thompson, Aaron Sadow, Zhehong Gan, Aaron Rossini

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-srqt9

Organic Chemistry

Working Paper

Tetrahydroxydiboron-Mediated Palladium-Catalyzed Deoxygenative Transfer Hydrogenation of Aryl Ketones

William Spaller, Jennifer Lu, Benjamin Stokes

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-rptlh

Theoretical and Computational Chemistry

Working Paper

Phase-field modelling of molecular dynamics

Kairi Masuda

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-mh3rr

Materials Science

Working Paper

Extreme Extensibility in Physically Crosslinked Nanocomposite Hydrogels Leveraging Dynamic Polymer-Nanoparticle Interactions

Abigail K. Grosskopf, Joseph L. Mann, Julie Baillet, Hector Lopez Hernandez, Anton A. A. Autzen, Anthony C. Yu, Eric A. Appel

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-t1q59

Analytical Chemistry

Working Paper

Making Cytometry of Reaction Rate Constant (CRRC) Applicable to Motile Cells

Robel Yosief, Giammarco Nebbioso, Vasilij Koshkin, Yumin Qiu, Chun Peng, Vadim Elisseev, Sergey Krylov

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-gtgzf

Theoretical and Computational Chemistry

Working Paper

Quick and Efficient Quantitative Predictions of Androgen Receptor Binding Affinity for Screening Endocrine Disruptor Chemicals Using 2D-QSAR and Chemical Read-Across

Arkaprava Banerjee, Priyanka De, Vinay Kumar, Supratik Kar, Kunal Roy

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-gcrjg

Organic Chemistry

Working Paper

Shapeshifting Antibiotics: Bullvalene Linked Vancomycin Dimers are Effective Against Multidrug-Resistant Gram-Positive Bacteria

Alessandra Ottonello, Jessica A. Wyllie, Oussama Yahiaoui, Ewan Murray, Paul Williams, Jani R. Bolla, Carol V. Robinson, Thomas Fallon, Tatiana P. Soares da Costa, John E. Moses

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-h2pds

Organic Chemistry

Working Paper

Unified Synthesis of Multiply Arylated Alkanes by Catalytic Deoxygenative Transformation of Diarylketones

Miki B Kurosawa, Kenta Kato, Kei Muto, Junichiro Yamaguchi

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-h1860

Biological and Medicinal Chemistry

Working Paper

Identification of a short ACE2-derived stapled peptide targeting the SARS-CoV-2 Spike protein

Lorenzo Calugi, Giulia Sautariello, Elena Lenci, Andrea Trabocchi

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-xpqfh

Organic Chemistry

Working Paper

S,O-Ligand Promoted meta-C–H Arylation of Anisole Derivatives via Palladium/Norbornene Catalysis

Verena Sukowski, Manuela van Borselen, Simon Mathew, M. Ángeles Fernández-Ibáñez

Posted

Apr 21, 2022

10.26434/chemrxiv-2022-qvrl4

Theoretical and Computational Chemistry

Working Paper

Detection and correction of delocalization errors for electron- and hole-polarons using density-corrected DFT

Bhaskar Rana, Marc Coons, John Herbert

Posted

Apr 22, 2022

10.26434/chemrxiv-2022-sdm9c

Biological and Medicinal Chemistry

Working Paper

Controlled Formation of Emissive Gold Nanoclusters with a Synthetic Self-Assembled Protein Toroid

David Bouzada, Ester Polo, Elena López, Yolanda Pérez, Miguel Vázquez López, Aitziber Lopez Cortajarena, Ignacio Alfonso, Pablo del Pino, M. Eugenio Vázquez

Posted

Apr 22, 2022

10.26434/chemrxiv-2022-c5lx8-v2

Organic Chemistry

Working Paper

Synthesis and hyperpolarization of 13C and 2H labeled vinyl pyruvate and pyruvate

Rainer Herges, Arne Brahms, Andrey Pravdivtsev, Tim Stamp, Frowin Ellermann, Frank Sönnichsen, Jan-Bernd Hövener

Posted

Apr 22, 2022

10.26434/chemrxiv-2022-xttst

Chemical Engineering and Industrial Chemistry

Working Paper

Hydrogen evolution mitigation in iron-chromium redox flow batteries via electrochemical purification of the electrolyte

Charles Wan, Kara Rodby, Mike Perry, Yet-Ming Chiang, Fikile Brushett

Posted

Apr 22, 2022

10.26434/chemrxiv-2022-vbtk8

Organic Chemistry

Working Paper

Bioinspired Asymmetric Total Synthesis of Emeriones A–C

Sven Jänner, Daniel Isak, Yuli Li, K. N. Houk, Aubry Miller

Posted

Apr 22, 2022

10.26434/chemrxiv-2022-nqn0t-v2

Chemical Engineering and Industrial Chemistry

Working Paper

An aerial field trial of methane detection technologies at oil and gas production sites

Shannon Stokes, Erin Tullos, Linley Morris, Felipe J. Cardoso-Saldaña, Mackenzie Smith, Stephen Conley, Brendan Smith, David T. Allen

Posted

Apr 22, 2022

10.26434/chemrxiv-2022-g2mjt-v2

Biological and Medicinal Chemistry

Working Paper

In silico drug repurposing of anticancer drug 5-FU and analogues against SARS-CoV-2 main protease: molecular docking, pharmacokinetics and chemical reactivity

Aristote Matondo, Washington Dendera, Bienfait K. Isamura, Koto-te-Nyiwa Ngbolua, Hilaire V.S. Mambo, Mayaliwa Muzomwe, Virima Mudogo

Posted

Apr 22, 2022

10.26434/chemrxiv-2021-gk1gt-v2

Physical Chemistry

Working Paper

Entanglement of electrons and nuclei during ultrafast excitation: A most compact representation of the molecular wave function

Francoise Remacle, Martin Blavier, Natalia Gelfand, Raphael D. Levine

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-81pdc

Organic Chemistry

Working Paper

Reductive anti-dimagnesiation and dialumination of alkynes: Synthesis and reactions of trans-1,2-dimetalloalkenes

Fumiya Takahashi, Takashi Kurogi, Hideki Yorimitsu

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-h72gz

Theoretical and Computational Chemistry

Working Paper

Link-INVENT: Generative Linker Design with Reinforcement Learning

Jeff Guo, Franziska Knuth, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-qkx9f

Biological and Medicinal Chemistry

Working Paper

Modification of the Basic Dilution Equation for the Programming of Serial Dilutions

Babu Bassa, Rao Uppu

Posted

Apr 25, 2022

10.26434/chemrxiv-2021-lrqnx-v2

Catalysis

Working Paper

Revising Message Passing Graph Neural Networks for Catalyst Design

Ruslan Lukin, Maxim Faleev, Rostislav Grigorev

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-jgd2t

Catalysis

Working Paper

Highly Diastereo- and Branched-Selective Rearrangement of Substituted N-Alloc-N-Allyl Ynamides via Pd-Auto-Tandem Catalysis

Matthew Cook, Oliver Jackson, Ksenia Stankevich

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-wxqb2

Organic Chemistry

Working Paper

Photoactivated Formal [3 + 2] Cycloaddition of N-Aryl Cycloprop-ylamines

Louis Barriault, Montserrat Zidan

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-tq6zk

Physical Chemistry

Working Paper

Highly Conducting Single-Molecule Topological Insulators Based on Mono- and Di-Radical Cations

Liang Li, Jonathan Low, Jan Wilhelm, Guanming Liao, Suman Gunasekaran, Claudia Prindle, Rachel Starr, Dorothea Golze, Colin Nuckolls, Michael Steigerwald, Ferdinand Evers, Luis Campos, Xiaodong Yin, Latha Venkataraman

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-qz9xr

Catalysis

Working Paper

Investigation of the structure of atomically dispersed NiNx sites in Ni, N-doped carbon electrocatalysts by 61Ni Mössbauer Spectroscopy and Simulations

David M. Koshy, Md Delowar Hossain, Ryo MASUDA, Yoshitaka Yoda, Leland B. Gee, Kabir Abiose, Huaxin Gong, Ryan C. Davis, Makoto Seto, Alessandro Gallo, Christopher Hahn, Michal Bajdich, Zhenan Bao, Thomas Jaramillo

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-hz7wc

Materials Chemistry

Working Paper

Polyester-Tethered Near-Infrared Fluorophores Confined in Colloidal Nanoparticles: Tunable Excitonic Coupling and Biomedical Applications

Mingfeng Wang, Cangjie Yang, Wei Zhang, Xin Pang, Fan Xiao, Sandeep Kumar Kalva, Yipeng Zhang, Manojit Pramanik, Leilei Tian, Gang Liu

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-8s68d

Materials Chemistry

Working Paper

Extracting Structural Motifs from Pair Distribution Function Data of Nanostructures using Explainable Machine Learning

Andy S. Anker, Emil T. S. Kjær, Mikkel Juelsholt, Troels Lindahl Christiansen, Susanne Linn Skjærvø, Mads Ry Vogel Jørgensen, Innokenty Kantor, Daniel Risskov Sørensen, Simon J. L. Billinge, Raghavendra Selvan, Kirsten Marie Ørnsbjerg Jensen

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-v1vfx

Catalysis

Working Paper

In-Liquid Plasma Modified Nickel Foam: NiOOH/NiFeOOH Active Site Multiplication for Electrocatalytic Alcohol, Aldehyde, and Water Oxidation

J. Niklas Hausmann, Pramod V. Menezes, Gonela Vijaykumar, Konstantin Laun, Thomas Diemant, Ingo Zebger, Timo Jacob, Matthias Driess, Prashanth W. Menezes

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-kxkt3

Analytical Chemistry

Working Paper

Lipid Isobaric Mass Tags via Aziridination for Probing Isomeric Structures and Accurate Quantification

Tingyuan Yang, Shuli Tang, Syuan-Ting Kuo, Dallas Freitas, Madison Edwards, Xin Yan

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-f3n93

Organic Chemistry

Working Paper

Diversity Oriented Clicking: Synthesis of beta-Substituted Alkenyl Sulfonyl Fluorides as Covalent Human Neutrophil Elastase Inhibitors

Yunfei Cheng, Gencheng Li, Christopher J. Smedley, Marie-Claire Giel, Seiya Kitamura, Jordan L. Woehl, Giulia Bianco, Stefano Forli, Joshua A. Homer, John R. Cappiello, Dennis W. Wolan, John E. Moses, K. Barry Sharpless

Posted

Apr 25, 2022

10.26434/chemrxiv-2022-4dc71

Biological and Medicinal Chemistry

Working Paper

Archive April 2022

Lipid Expansion Microscopy

Molecular dynamics simulations and diversity selection by extended continuous similarity indices

Milliwatt Three- and Four-Pulse Double Electron Electron Resonance for Protein Structure Determination.

Carboxylate catalyzed isomerization of β,γ-unsaturated NAC thioesters

Dual Capillary-based Vibrating Sharp-edge Spray Ionization (cVSSI) with On-line Solution-phase Hydrogen/Deuterium Exchange for Distinguishing Carbohydrates Isomers

Ligand-free Nickel-catalyzed carboxylate O-arylation: Mechanistic in-sight into NiI/NiIII cycles

Green, zero-waste pathway to fabricate supported nanocatalysts and anti-kinetoplastid agents from sugarcane bagasse

An Environment-Adaptive and Climate-Responsive MOF Water Harvester with Proven Production of Clean, Drinkable Water

Automated Stereocontrolled Assembly-Line Synthesis of Organic Molecules

Pd-Catalyzed 1,4-Carboamination of Bromoarenes with Diazo Compounds and Amines

Applying Molecular Dynamics for the Search of New Frank-Kasper Phases of 4-aminopyridinium Chloride.

Ring-Opening Fluorination of Isoxazoles

How Robust are Modern Graph Neural Network Potentials in Long and Hot Molecular Dynamics Simulations?

Benzylic fluorination induced by N–F bond activation of Selectfluor® with a solvent-dependent selectivity switch

How Good is the Density-Corrected SCAN Functional for Neutral and Ionic Aqueous Systems, and What is so Right about the Hartree-Fock Density?

Bioactive Fibronectin-III10-DNA Origami Nanofibers Promote Cell Adhesion and Spreading

Screening for Generality in Asymmetric Catalysis

Engineering Highly Stable, Fluorescent and Non-toxic Cu Nanoclusters via Reaction Parameter Optimization

Dual-Band Electrochromism: Plasmonic and Polaronic Mechanisms

Hot-casting assisted liquid additive engineering for efficient and stable perovskite solar cells

A Prototype Software Tool to Comprehensively Address the Routine Biochemistry Laboratory Computations

Cationic Gold(I)-Catalyzed Glycosylation with Glycosyl N-1,1-Dimethylpropargyl Carbamate donors

Total Synthesis and Biological Evaluation of Clavatadines C-E

Using auxiliary electrochemical working electrodes as probe during contact glow discharge electrolysis: A proof of concept study

Calibration of a geometric computer model for planar stochastic fibre networks with application to tissue papers

Towards Efficient Direct Dynamics Studies of Chemical Reactions: A Novel Matrix Completion Algorithm

Accelerating ab initio QM/MM Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semi-empirical QM/MM Hamiltonian

Unraveling the Activity and Selectivity of CO2 Electrochemical Reduction on Single Atom Catalyst by Potential Based Scaling Relationship

Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks

Growth of Polycyclic Aromatic Hydrocarbon and Soot Inception by in silico Simulation

Main-group catalysis for H2 purification based on liquid organic hydrogen carriers

Facile collisional dissociation of N2 on a Si(111)-7x7 surface at room temperature

alpha-amino ketyl radical generation via hydrogen atom transfer catalysis

Synthesis and styrene copolymerization of novel methyl, methoxy, chloro, and fluorophenoxy ring-substituted 2-methoxyethyl phenylcyanoacrylates

Reductive catalytic fractionation of wheat straw biomass

Direct electrochemical oxidation of abietane diterpene acids

Photocatalytic degradation of methanol-water in presence of g-C3N4 and graphene/g-C3N4.

Fast protein modification in the nanomolar concentration range using an oxalyl amide as latent thioester

Proton-coupled Electron Transfer in a Ruthenium (II) Bipyrimidine Complex in its Ground and Excited Electronic States

Li-O2 Battery Discharge Redox Mediation by Triarylmethyl Cations

Relating critical phonon occupation to activation barrier in fast lithium-ion conductors

Mechanism of the chorismate dehydratase MqnA, first enzyme of the futalosine pathway

Selected Ion Monitoring Using Low-Cost Mass Spectrum Detectors Provide a Rapid, General, and Accurate Method for Enantiomeric Excess Determination in High Throughput Experimentation

Merging bioresponsive release of insulin-like growth factor I with 3D printable thermogelling hydrogels

The curious case of a sterically crowded Stenhouse salt

The onset of CVD graphene formation on γ-Al2O3 is promoted by unsaturated CH2 end

Fluorine-induced polarity increases inhibitory activity of BPTI towards chymotrypsin

Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles

Phase-separation propensity of non-ionic amino acids in peptide-based complex coacervation systems

Discovery of an orally bioavailable and selective PKMYT1 inhibitor RP-6306

Guest-induced magnetic exchange in paramagnetic [M2L4]4+ coordination cages

A Rapid Multivariate Analysis Approach to Explore Differential Spatial Protein Profiles in Tissue

Uncovering the Synchronous Role of Bis-borane with Nucleophilic Solvent as Frustrated Lewis pair in Metal-free Catalytic Dehydrogenation of Ammonia-borane

Current Outlooks on Machine Learning Methods for the Development of Industrial Homogeneous Catalytic Systems

Palladium-Catalyzed Tandem Ester Dance/Decarbonylative Cou-pling Reactions

Application of quantum chemical topology force field FFLUX to condensed matter simulations: liquid water

Biased Borate Esterification during Nucleoside Phosphorylase-Catalyzed Reactions: Apparent Equilibrium Shifts and Kinetic Implications

On the surface-to-bulk partition of proteins in extracellular vesicles

Synthesis and styrene copolymerization of benzyloxy, methylphenyl, acetoxy, acetyl, cyano, and amino ring-substituted 2-methoxyethyl phenylcyanoacrylates

Effect of current density on the Li – Li6PS5Cl solid electrolyte interphase

Three-component stereoselective enzymatic synthesis of amino diols and amino-polyols

Fully degradable polymer networks from conventional radical polymerization of vinyl monomers enabled by thionolactone addition

Population and Coherence Dynamics in Large Conjugated Porphyrin Nanorings

C3–H Silylation of Furfural Derivatives: Direct Access to a Versatile Synthetic Platform Derived from Biomass

Light-Induced Control of Voltage Gated Ion Channels

To Chelate Thallium(I) - Synthesis and Evaluation of Kryptofix-based Chelators for 201Tl

Designing Geometric Degrees of Freedom in ReO3-Type Coordination Polymers

A Bond-Energy/Bond-Order and Populations Relationship

Structure and Magnetism of Iron- and Chromium-Intercalated Niobium and Tantalum Disulfides

Explaining Regio-Divergent Vinylations with Vinylbenziodoxolones

A Ruthenium Arene Complex with Central, Planar and Axial Chirality

Widespread Occurrence of Non-Extractable Fluorine in Artificial Turfs from Stockholm, Sweden

On the possibility that bond strain is the mechanism of RING E3 activation in the E2-catalyzed ubiquitination reaction

A Dynamic Helical Supramolecular Peptide Framework Displaying Enantioselective Guest Adsorption

Protein corona alters the mechanisms of interaction between silica nanoparticles and lipid vesicles

Exciton Effects in Low-Strain GaN/AlGaN Quantum Wells

[5]-Helistatins: Tubulin binding helicenes with antimitotic activity

C–H Functionalization via Iodine-mediated Electrocatalysis and C–N Bond Formation

Localized Antiaromaticity Hot-spot Drives Reductive Dehydrogenative Cyclizations in Bis- and Mono-Helicenes