Archive | Cambridge Open Engage

Version undefined posted 01 May 2022

Turning the Corner to the Stalemate in Mental Science and Psychopathology

Joseph Jean-Claude

Posted

May 01, 2022

10.33774/coe-2022-r6gjq

Jie Pan, Chong Wang, Jing Zhong, Hongkun Li, Zhengtao Xu, Jian Lu, Yang Yang LI

Supervariate ceramics: ice-like solids, stress-induced liquefaction, and biomineralization

10.26434/chemrxiv-2022-t149s

Posted

May 02, 2022

William Feeney, Arun Moorthy, Edward Sisco

Spectral Trends in GC-EI-MS Data Obtained from the SWGDRUG Library and Literature: A Resource for the Identification of Unknown Compounds

10.26434/chemrxiv-2022-brnzv

Posted

May 02, 2022

Claire Empel, Sripati Jana, Łukasz Ciszewski, Katarzyna Zawada, Chao Pei, Dorota Gryko, Rene M. Koenigs

C-H functionalization of heterocycles with triplet carbenes via an unexpected 1,2-alkyl radical migration

10.26434/chemrxiv-2022-2pmzq

Posted

May 02, 2022

Felix Kaspar, Anett Schallmey

Strategic Enzymatic Transformations in Modern Natural Product Synthesis

10.26434/chemrxiv-2022-nvjkx

Posted

May 02, 2022

Zhixuan Zhou, Konrad Maxeiner, Pierpaolo Moscariello, Siyuan Xiang, Yingke Wu, Colette J. Whitfield, Lujuan Xu, Anke Kaltbeitzel, Shen Han, David Mücke, Haoyuan Qi, Manfred Wagner, Ute Kaiser, Katharina Landfester, Ingo Lieberwirth, David Y.W. Ng, Tanja Weil

In Situ Assembly of Platinum (II)-Metallopeptide Nanostructures Inhibits Energy Homeostasis and Cellular Metabolism

10.26434/chemrxiv-2021-stf76-v2

Posted

May 02, 2022

Noushin Raeisi Kheirabadi, Alessandro Chiolerio, Konrad Szacilowski, Andrew Adamatzky

Neuromorphic liquids, colloids, and gels: a review

10.26434/chemrxiv-2022-03xzs

Posted

May 02, 2022

Ryan Richards, Austen Groener

Conditional 𝛽-VAE for De Novo Molecular Generation

10.26434/chemrxiv-2022-g3gvz

Posted

May 02, 2022

David Barsoum, Viraj Kirinda, Boyeong Kang, Julia Kalow

Remote-controlled exchange rates by photoswitchable internal catalysis of dynamic covalent bonds

10.26434/chemrxiv-2021-lwk72-v2

Posted

May 02, 2022

Alexei Kramarenko, Alperen Uslu, Deniz Etit, Fernanda Neira DAngelo

2-step lignin-first catalytic fractionation with bifunctional Pd/beta-zeolite catalyst in a flow-through reactor

10.26434/chemrxiv-2022-bs2tt

Posted

May 02, 2022

Computer Science

Artificial Intelligence model for analyzing buying patterns of customers

Posted

May 02, 2022

10.33774/coe-2022-x7w0w

The Role of Experience in the Digital Age and Its Purpose in the Value Creation Process

Posted

May 02, 2022

10.33774/coe-2022-gn5sl

Law

AN EXPLORATION OF BARRIERS TO OFFENDER REINTEGRATION: PROBATION AND PRISON OFFICER OPINIONS VS PUBLIC OPINION

Posted

May 02, 2022

10.33774/coe-2022-d93dp

Money Creation

KC LOH

Posted

May 02, 2022

10.33774/coe-2022-dwlx0

Vasiliki Georgiadou, Jenny Mavropoulou

Anti-establishment coalition governments in Southern Europe: Greece and Italy

Version undefined posted 03 May 2022

Posted

May 03, 2022

10.33774/apsa-2020-0pl3n-v2

Eric R. Heller, Jeremy O. Richardson

Heavy-Atom Quantum Tunnelling in Spin Crossovers of Nitrenes

10.26434/chemrxiv-2022-2gcgx

Posted

May 04, 2022

Simon B. H. Karnbrock, Christopher Golz, Ricardo A. Mata, Manuel Alcarazo

Ligand enabled disproportionation of 1,2-diphenylhydrazine at a P(V)-center

10.26434/chemrxiv-2022-17trc

Posted

May 04, 2022

Martin S. Wasilewski, Jude Al Abosy, Ahmad Albareedi, Alexis Albrecht, Cheyenne L. Angus, Shrustiben B. Brahmbhatt, Kyra J. Buenaventura, Kristi A. Debruzzi, Asha E. Farah, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Synthesis and styrene copolymerization of novel alkyl ring-substituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-fjvn2

Posted

May 04, 2022

Tianyi Jin, Connor Coley, Alfredo Alexander-Katz

Molecular Signatures of the Glass Transition in Polymers

10.26434/chemrxiv-2022-w83bw

Posted

May 04, 2022

Roger Machín Rivera, Nikolas Burton, Luke Call, Marshall Tomat, Vincent Lindsay

Synthesis of Highly Congested Tertiary Alcohols via the [3,3] Radical Deconstruction of Breslow Intermediates

10.26434/chemrxiv-2022-l60sc

Posted

May 04, 2022

Qizhang Jia, B. Jill Venton, Kateri H. DuBay

Structure and Dynamics of Adsorbed Dopamine on Solvated Carbon Nanotubes and in a CNT Groove

10.26434/chemrxiv-2022-xhr1q

Posted

May 04, 2022

Masato Hisada, Daiki Shimizu, Kenji Matsuda

Heptagon-embedded π-Expanded Thieno- and N-Methylpyrrolo-pyridazines with Substantial Out-of-plane Dipole Moment

10.26434/chemrxiv-2022-cnpr2

Posted

May 04, 2022

Audrey Reeves, Amanda Bischoff, Brice Yates, Daniel Brauer, Anne Baranger

Development, Implementation, and Evaluation of a Graduate Student-Led Transfer Student Mentorship Program

10.26434/chemrxiv-2022-15948

Posted

May 04, 2022

María Jimena Martínez, María Virginia Sabando, Axel J. Soto, Carlos Roca, Carlos Requena-Triguero, Nuria E. Campillo, Juan A. Páez, Ignacio Ponzoni

Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction

10.26434/chemrxiv-2022-852tf

Posted

May 04, 2022

Neda Zarayeneh, Nitesh Kumar, Ananth Kalyanaraman, Aurora Clark

Dynamic community detection decouples hierarchical timescale behavior of complex chemical systems

10.26434/chemrxiv-2022-3gmnp

Posted

May 04, 2022

Masato Suzuki, Koki Kamiya

Cell-sized asymmetric phospholipid–amphiphilic protein vesicles with growth, fission, and molecule transportation

10.26434/chemrxiv-2022-5mjrb

Posted

May 04, 2022

Pengfei Xu, Shaojia Wang, Angela Lin, Hyun-Kee Min, Zhanfeng Zhou, Xi Huang, Helen Tran, Xinyu Liu

Conductive SWCNT/PDMS bottlebrush elastomers for ultrasoft electronics

10.26434/chemrxiv-2022-n6mp5

Posted

May 04, 2022

Matthew Cook, Ksenia Stankevich

A Highly Stereoselective Claisen-Sakurai Approach to Densely Functionalized Cyclopentenols

10.26434/chemrxiv-2022-t2lkm

Posted

May 04, 2022

Vanita Vanita, Aamir Iqbal Waidha, Sandeep Yadav, Joerg J. Schneider, Oliver Clemens

Conductivity enhancement within garnet-rich polymer composite electrolytes via the addition of succinonitrile

10.26434/chemrxiv-2022-t31zg

Posted

May 04, 2022

Rosaria Ciriminna, Mina Ghahremani, Fahimeh Varmaghani, Babak Karimi, Mario Pagliaro

Improving education in electrochemistry via a modeling approach and focusing on green chemistry applications

10.26434/chemrxiv-2022-sl1mp

Posted

May 04, 2022

Leo Sahaya Daphne Antony, Gianluca Grimaldi, Lukas Helmbrecht, Arno van der Weijden, Imme Schuringa, Juliane Borchert, Bruno Ehrler, Willem L. Noorduin, Esther Alarcon-Llado

The role of lead precursors in driving competitive crystallization reactions during the formation of 2D perovskites

10.26434/chemrxiv-2022-djp7h

Posted

May 04, 2022

Euan Brechin, Daniel Cutler, Marco Coletta, Mukesh Singh, Angelos Canaj, Laura McCormick, Simon Coles, Jürgen Schnack

An [FeIII8] molecular oxyhydroxide

10.26434/chemrxiv-2022-bqwk3

Posted

May 04, 2022

Satyajit Mandal, Varadharajan Srinivasan

Anomalous excited state behaviour of purine tautomers -- an excited dynamics study

10.26434/chemrxiv-2022-qxsm5

Posted

May 04, 2022

Rounak Nath, Rabindranath Manna, Ankan Paul

Decoding Regioselective Reaction Mechanism of the Gentisic Acid Catalyzed by Gentisate 1,2-Dioxygenase Enzyme

10.26434/chemrxiv-2022-g93hr

Posted

May 04, 2022

Yoel Negrín-Montecelo, Charlène Brissaud, Jean-Yves Piquemal, Alexander O. Govorov, Miguel A. Correa-Duarte, Lucas V. Besteiro, Miguel Comesana-Hermo

Plasmonic Photocatalysis in Aqueous Solution: Assessing the Contribution of Thermal Effects and Evaluating the Role of Photogenerated ROS

10.26434/chemrxiv-2022-h8fwt

Posted

May 04, 2022

Megan Willis, Kevin Wilson

Coupled interfacial and bulk kinetics govern the timescales of multiphase ozonolysis reactions

10.26434/chemrxiv-2022-k2snf

Posted

May 04, 2022

Briana Capistran, Edward Sisco

Rapid GC-MS as a Screening Tool for Forensic Fire Debris Analysis

10.26434/chemrxiv-2022-qs19c

Posted

May 04, 2022

Impact of Minimum wage on Employment

Posted

May 04, 2022

10.33774/coe-2022-v5rwv

Ina Poehner, Antonio Quotadamo, Joanna Panecka-Hofman, Rosaria Luciani, Matteo Santucci, Pasquale Linciano, Giacomo Landi, Flavio Di Pisa, Lucia Dello Iacono, Cecilia Pozzi, Stefano Mangani, Sheraz Gul, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Nuno Santarem, Anabela Cordeiro-da-Silva, Maria Paola Costi, Alberto Venturelli, Rebecca Wade

Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1

10.26434/chemrxiv-2021-9fpln-v5

Posted

May 04, 2022

Nicholas Porter, Emma Danelius, Tamir Gonen, Frances Arnold

Biocatalytic Carbene Transfer Using Diazirines

10.26434/chemrxiv-2022-9v4j1

Posted

May 04, 2022

Steven Fried, Chu Zheng, Yuezhi Mao, Thomas Markland, Steven Boxer

Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide vs. Non-Amide Carbonyls

10.26434/chemrxiv-2022-f01l4

Posted

May 04, 2022

Xun-Shen Liu, Zhiqiong Tang, Zhikun Zhang, Lei Zhao, Lu Liu

Enantioselective para-C(sp2)-H Functionalization of Alkyl Benzene Derivatives via Cooperative Catalysis of Gold/Chiral Bronsted Acid

10.26434/chemrxiv-2022-1k4nt

Posted

May 04, 2022

Jaibir Singh, Jyoti Lather, Jino GEORGE

Solvent Dependence on Cooperative Vibrational Strong Coupling and Cavity Catalysis

10.26434/chemrxiv-2022-vmwn0

Posted

May 04, 2022

Trevor Binford, Grace Mapstone, Israel Temprano, Alexander Forse

Enhancing the capacity of supercapacitive swing adsorption CO2 capture by tuning charging protocols

10.26434/chemrxiv-2022-1c73h-v2

Posted

May 04, 2022

Toshimasa Okita, Kazuhiro Aida, Keisuke Tanaka, Eisuke Ota, Junichiro Yamaguchi

Activation of Alkyl Chlorides Enabled by Zirconocene and Photoredox Catalysis

10.26434/chemrxiv-2022-5n811

Posted

May 04, 2022

Beihong Ji, Yuhui Wu, Elena N Thomas, Jocelyn N Edwards, Xibing He, Junmei Wang

Development of Machine Learning Models to Predict a Chemical’s Anti-SARS-CoV-2 Activities

10.26434/chemrxiv-2022-bckn8

Posted

May 04, 2022

Vasanthanathan Poongavanam, Yoseph Atilaw, Stephan Siegel, Anja Giese, Lutz Lehmann, Daniel Meibom, Mate Erdelyi, Jan Kihlberg

Linker-dependent folding rationalizes PROTAC cell permeability

10.26434/chemrxiv-2022-2gg11

Posted

May 04, 2022

Bertrand Neyhouse, Jonathan Lee, Fikile Brushett

Connecting material properties and redox flow cell cycling performance through analytical zero-dimensional models

10.26434/chemrxiv-2022-p2ljr

Posted

May 04, 2022

Khagesh Kumar, Sasawat Jamnuch, Leily Majidi, Saurabh Misal, Alireza Ahmadiparidari, Michael Dato, George Sterbinsky, Tianpin Wu, Amin Salehi-Khojin, Tod Pascal, Jordi Cabana

Active states during the reduction of CO2 by an MoS2 electrocatalyst

10.26434/chemrxiv-2022-zpl7n

Posted

May 04, 2022

Zhihao Cui, Xing'an Dong, Sung Gu Cho, Weidong Dai, Fan Dong, Anne C. Co

Unraveling the Electrocatalytic Reduction Mechanism of Enols on Copper in Aqueous Media

10.26434/chemrxiv-2022-bmhx1

Posted

May 04, 2022

Diletta Morelli Venturi, Maria Sole Notari, Roberto Bondi, Edoardo Mosconi, Waldemar Kaiser, Giorgio Mercuri, Giuliano Giambastiani, Andrea Rossin, Marco Taddei, Ferdinando Costantino

Increased CO2 affinity and adsorption selectivity in MOF-801 fluorinated analogues

10.26434/chemrxiv-2022-vprhs

Posted

May 04, 2022

Cody Bernard Beek, Lars Killian, Martin Lutz, Markus Weingarth, Arun Asundi, Ritimukta Sarangi, Robertus J. M. Klein Gebbink, Daniël Laurens Broere

E-selective Semi-hydrogenation of Alkynes Under Mild Conditions by a Diruthenium Hydride Complex

10.26434/chemrxiv-2022-b8hnr

Posted

May 04, 2022

Jiahao Zhu, Lili Wang, Zheng Duan

One Stone Three Birds: Regiodivergent Access to Amino-Substituted Benzophospholes and Their Structure–Property Relationships

10.26434/chemrxiv-2022-vkm6h

Posted

May 04, 2022

Anil Incel, Sudhirkumar Shinde, Ignacio A. Diez, Maria M. Stollenwerk, Ole N. Jensen, Börje Sellergren

Sequence Specific Phosphopeptide Enrichment of ZAP-70 regulatory motifs using epitope-imprinted polymer complements

10.26434/chemrxiv-2022-bzkrq

Posted

May 04, 2022

RABIH O. AL-KAYSI, Raghad Almuzarie, Imadul Islam, Christopher J. Bardeen

Photochemical Synthesis of (2E,4Z)-5-(anthracen-9-yl)-2-cyanopenta-2,4-dienamide

10.26434/chemrxiv-2022-mggxf

Posted

May 05, 2022

Ekin Daplan, Umberto Terranova, Luca Turin

Anomalous viscosity of a racemate: a simple experiment demonstrating chirally induced spin selectivity

10.26434/chemrxiv-2022-kt9v3-v2

Posted

May 05, 2022

Huize Wang, Charles Otieno Ogolla, Gyanendra Panchal, Marco Hepp, Simon Delacroix, Daniel Cruz, Danny Kojda, Jim Ciston, Colin Ophus, Axel Knop-Gericke, Klaus Habicht, Benjamin Butz, Volker Strauss

Flexible CO2 sensor architecture with selective nitrogen functionalities by one-step laser-induced conversion of versatile organic ink

10.26434/chemrxiv-2022-6dlsg

Posted

May 05, 2022

Christian Schnepel, Laura Rodriguez-Perez, Yuqi Yu, Antonio Angelastro, Rachel S. Heath, Max Lubberink, Francesco Falcioni, Keith Mulholland, Martin A. Hayes, Nicholas J. Turner, Sabine L. Flitsch

Thioester Mediated Biocatalytic Amide Bond Synthesis with In Situ Thiol Recycling

10.26434/chemrxiv-2022-sqnl1-v3

Posted

May 05, 2022

Marcin Witkowski, Agata Królikowska, Janusz Cukras, Wojciech Dzwolak

Hidden dynamics of noble-metal-bound thiol monolayers revealed by SERS-monitored entropy-driven exchange of cysteine isotopologues

10.26434/chemrxiv-2022-ql9f8

Posted

May 05, 2022

Helmut Coelfen, Rose Rosenberg, Dirk Haffke, Simon Stemplinger, Thomas Zemb, Dominik Horinek

Two types of liquid phase separation induced by soft centrifugation in aqueous ethyl acetate using ethanol as co-solvent

10.26434/chemrxiv-2022-mpgk2

Posted

May 05, 2022

Sorin-Cristian Vladescu, Maria Gonzalez Agurto, Connor Myant, Michael Boehm, Stefan Baier, Gleb Yakubov, Guy Carpenter, Tom Reddyhoff

Protein-Induced Delubrication: How plant-based and dairy proteins affect mouthfeel

10.26434/chemrxiv-2022-hjg68

Posted

May 05, 2022

Haigen Fu, Jingzhe Cao, Tianzhang Qiao, Yuyin Qi, Simon Charnock, Samuel Garfinkle, Todd Hyster

An Asymmetric sp3–sp3 Cross-Electrophile Coupling Using Biocatalysis

10.26434/chemrxiv-2022-38pd0

Posted

May 05, 2022

Hani Nasser Abdelhamid, Ahmed R Abdellah, Abu-Bakr AAM El-Adasy, Ahmed A Atalla, Kamal I Ali

Palladium Nanocrystals-embedded Covalent Organic Framework (Pd@COF) as Efficient Catalyst for Heck Cross-Coupling Reaction

10.26434/chemrxiv-2022-jhv7t

Posted

May 05, 2022

Douglas Barlow, Fenner Colson

Density Layering During Gaseous Diffusion in Carbon Nanotubes: An Analytic Model

10.26434/chemrxiv-2022-zlxws

Posted

May 05, 2022

Tomoki Ito, Kazuho Daicho, Shuji Fujisawa, Tsuguyuki Saito, Kayoko Kobayashi

Cell Wall Disintegration Induces Dent Formation on Wood Nanocellulose Surfaces: the Origin of Diverse Defects in Sustainable Fibrillar Materials

10.26434/chemrxiv-2022-8pc03

Posted

May 05, 2022

Peter J. Gawne, Sara M. A. Pinto, Karin M. Nielsen, George P. Keeling, Mariette M. Pereira, Rafael T. M. de Rosales

Microwave-assisted radiolabelling of 52Mn-porphyrins: applications in cell and liposome radiolabelling

10.26434/chemrxiv-2021-v8wm5-v2

Posted

May 05, 2022

Elena Plaza-Mayoral, Inês Jordão Pereira, Kim Nicole Dalby, Kim Degn Jensen, Ib Chorkendorff, Hanne Falsig, Paula Sebastián-Pascual, María Escudero-Escribano

Pd-Au nanostructured electrocatalysts with tunable compositions for formic acid oxidation

10.26434/chemrxiv-2022-br3z6-v3

Posted

May 05, 2022

Christoph Frey, Jacqueline A. De Lora, Timotheus Jahnke, Yuanzhen Wang, Sebastian Weber, Ilia Platzman, Joachim P. Spatz

Controlled microfluidic droplet acoustoinjection on one chip

10.26434/chemrxiv-2022-j66dm

Posted

May 05, 2022

Shea Martin, Gil Repa, Robert Hamburger, Craig Pointer, Kaytlin Ward, Trong-Nhan Pham, Maxwell Martin, Joel Rosenthal, Lisa Fredin, Elizabeth Young

Elucidation of Complex Triplet Excited State Dynamics in Pd(II) Biladiene Tetrapyrroles

10.26434/chemrxiv-2022-25r49

Posted

May 05, 2022

Kevin Wilson, Alexander Prophet, Megan Willis

A Kinetic Model for Predicting Trace Gas Uptake and Reaction

10.26434/chemrxiv-2022-m88b6

Posted

May 05, 2022

Miquel Solà, Jordi Poater, Francesc Teixidor, Clara Viñas

3D and 2D aromaticies: Like oil and water? The case of benzocarborane derivatives and 3D/3D fusions

10.26434/chemrxiv-2022-b7vj8-v2

Posted

May 05, 2022

Brendan Deal, Rong Ma, Hiroaki Ogasawara, James Kindt, Khalid Salaita

Heteromultivalency enables enhanced detection of nucleic acid mutations

10.26434/chemrxiv-2022-m25t1

Posted

May 05, 2022

Kate Marshall, Matthew Cook

Lewis Acid Mediated Coupling of Silyloxyallylsilanes and Ortholactones: A Convergent, Fragment-Coupling Approach to Functionalized Spiroketals

10.26434/chemrxiv-2022-0mk48

Posted

May 05, 2022

Hyein Hwang, Vandana Tiwari, Hong-Guang Duan, Simon F. Bittmann, Friedjof Tellkamp, Ajay Jha, R. J. Dwayne Miller

Two-Dimensional Confinement for Generating Thin Single Crystals for Time-Resolved Electron Diffraction and Spectroscopy: An Intramolecular Proton Transfer Study

10.26434/chemrxiv-2022-w7tlg

Posted

May 05, 2022

Caitilín McManus, Simon Aldridge

Alkyne insertion into Cu-Al bonds: control of regio-/stereo-chemistry and selective functionalization to form copper acyl compounds

10.26434/chemrxiv-2022-90lb7

Posted

May 05, 2022

Guenter Jeromin, Eugen Huber

Selective reductions of ketones in the presence of aldehydes with Chiralidon a superabsorbed alcohol dehydrogenase - a "green" metal free alternative to the Luche-reduction

10.26434/chemrxiv-2022-hthz6

Posted

May 05, 2022

Yipeng Zhang, He Lou, Wei Zhang, Mingfeng Wang

Mussel-Inspired Surface Coating to Stabilize and Functionalize Supramolecular J-Aggregate Nanotubes Composed of Amphiphilic Cyanine Dyes

10.26434/chemrxiv-2022-n1zb4-v2

Posted

May 05, 2022

A 3D Printer in the lab: not only a toy

vittorio saggiomo

10.26434/chemrxiv-2022-fh28b-v2

Posted

May 05, 2022

A Review on Removal of Carbon Dioxide (CO2) using Zeolitic Imidazolate Frameworks: Adsorption and Conversion via Catalysis

Hani Nasser Abdelhamid

10.26434/chemrxiv-2022-k23gz

Posted

May 05, 2022

David R. Graykowski, Marlena D. Hadas, Marianna C. Haddad, Jacqueline Jimenez, Marcelina A. Skowronski, Jade D. Smith, Brendan S. Van Voorhis, Zoe M. Varsbergs, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Synthesis and styrene copolymerization of novel alkoxy ring-substituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-q4h2z

Posted

May 06, 2022

Mehrdad Ghasabehi, Ali Jabbary, Mehrzad Shams

Cathode Side Transport Phenomena Investigation and Multi-Objective Optimization of a Tapered Parallel Flow Field PEMFC

10.26434/chemrxiv-2022-sd8r8-v2

Posted

May 06, 2022

Megan Bryden, Francis Millward, Tomas Matulaitis, Dongyang Chen, Marco Villa, Andrea Fermi, Sultan Cetin, Paola Ceroni, Eli Zysman-Colman

Moving Beyond Cyanoarene Thermally Activated Delayed Fluorescence Compounds as Photocatalysts: An Assessment of the Performance of a Pyrimidyl Sulfone Photocatalyst in Comparison to 4CzIPN

10.26434/chemrxiv-2022-n4pvq

Posted

May 06, 2022

Angel Fernandez Blanco, Lorenzo A. Mariano, Lucia Piñeiro-López, Jose Antonio Real, Jose Sanchez Costa, Roberta Poloni, Jose Alberto Rodríguez-Velamazán

Hidden ordered structure in the archetypical Fe(pyrazine)[Pt(CN)4 ] spin-crossover porous coordination compound

10.26434/chemrxiv-2022-qfvhx

Posted

May 06, 2022

Wentao Jiao, Xiaoxing Li, Mingxiu Zhan, Rui Wu, Yongping Shan, Chenchen Zhang, Yongguang Yin, John Giesy

Dimensionless parameters and numbers controlling PFAS transport in unsaturated porous media

10.26434/chemrxiv-2022-05mbp-v2

Posted

May 06, 2022

Sudarshan Vijay, Georg Kastlunger, Joseph A Gauthier, Anjli Patel, Karen Chan

Force-based method to determine the potential dependence in electrochemical barriers

10.26434/chemrxiv-2022-lm0f7

Posted

May 06, 2022

Zenon Toprakcioglu, Ayaka Kamada, Thomas Michaels, Mengqi Xie, Johannes Krausser, Jiapeng Wei, Andela Saric, Michele Vendruscolo, Tuomas Knowles

Adsorption Free Energy Predicts Amyloid Protein Nucleation Rates

10.26434/chemrxiv-2022-tjrtf

Posted

May 06, 2022

Hediyeh Zamani, Tsung-Hsing Chiang, Kaylie R. Klotz, Annie J. Hsu, Mathew M. Maye

Tailoring CsPbBr3 Growth Via Non-Polar Solvent Choice and Heating Method

10.26434/chemrxiv-2022-pm4zp

Posted

May 06, 2022

Maciej Damian Korzyński, Moritz Bernhardt, Vladyslav Romankov, Jan Dreiser, Guy Matmon, Fabrice Pointillart, Boris Le Guennic, Olivier Cador, Christophe Copéret

Cyclooctatetraenide-Based Single-Ion Magnets Featuring Bulky Cyclopentadienyl Ligand

10.26434/chemrxiv-2022-js6j0

Posted

May 06, 2022

Robert Strongin, Kaelas Munger, Robert Jensen

Vaping Cannabinoid Acetates Leads to Ketene Formation

10.26434/chemrxiv-2022-v379b-v2

Posted

May 06, 2022

Liang Cheng, Xiao-Yang Jin, Zu-Rui Huang, Da-Li Han, Li-Jun Xie, Li Liu

A Photo-triggered Wittig-Cyclization for Detecting and Sequencing 5-Formylcytidine in RNA

10.26434/chemrxiv-2022-4sdvl

Posted

May 06, 2022

Lavleen Mader, John Hayward, Lisa Porter, John Trant

A revised synthesis of 6-alkoxy-2-aminopurines with late-stage convergence allowing for increased molecular complexity

10.26434/chemrxiv-2022-zsk82

Posted

May 06, 2022

Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi

Multiconfiguration Pair-Density Functional Theory for Chromium(IV) Molecular Qubits

10.26434/chemrxiv-2022-ls796

Posted

May 06, 2022

Son Hoai Doan, Thanh Vinh Nguyen

Nitrile, Imine and Amide Reduction Using Tropylium Catalyst

10.26434/chemrxiv-2022-83rhp

Posted

May 06, 2022

Jumpei Maki, Asami Oshimura, Chihiro Tsukano, Ryo Yanagita, Yutaka Saito, Yasubumi Sakakibara, Kazuhiro Irie

Development of a novel PKC ligand using machine learning model: synthesis and PKC surrogate binding of the simplified analogues of alotaketals

10.26434/chemrxiv-2022-fnqnj

Posted

May 06, 2022

Sarah N. Hancock, Nattawut Yuntawattana, Sara M. Valdez, Quentin Michaudel

Ring-Opening Metathesis Polymerization of Pyridinonorbornenes Synthesized from 2,3-Pyridynes

10.26434/chemrxiv-2022-xn8dq

Posted

May 06, 2022

Ciarán J. Rogers, Olivia Hardwick, Thomas A. Corry, Felix Rummel, David Collison, Alice M. Bowen, Patrick J. O'Malley

The Magnetic and Electronic Structural Properties of the S3 State of Nature’s Water Oxidising Complex: A Combined Study in ELDOR-Detected Nuclear Magnetic Resonance Spectral Simulation and Broken Symmetry Density Functional Theory

10.26434/chemrxiv-2022-9t3vx

Posted

May 06, 2022

Physics and Astronomy

A Final Cure to the Tribulations of the Vacuum in Quantum Theory

Joseph Jean-Claude

10.33774/coe-2022-ft75j-v2

Posted

May 06, 2022

Tao Wang, Joydip De, Sen Wu, Abhishek Kumar Gupta, Eli Zysman-Colman

Thermally activated and aggregation-regulated excitonic coupling enable emissive high-lying triplet excitons

10.26434/chemrxiv-2022-9kzrg

Posted

May 06, 2022

Rui Zhang, Babak Mahjour, Tim Cernak

Exploring the Combinatorial Explosion of Amine–Acid Reaction Space via Graph Editing

10.26434/chemrxiv-2022-917k5

Posted

May 09, 2022

Boda Yu, Sadahito Naka, Haruka Aoki, Koichiro Kato, Tsuyohiko Fujigaya, Tomohiro Shiraki

Ortho-substituted aryldiazonium design for defect configuration-controlled photoluminescent functionalization of chiral single-walled carbon nanotubes

10.26434/chemrxiv-2022-3hspc

Posted

May 09, 2022

Andrea Crovetto, Danny Kojda, Feng Yi, Karen N. Heinselman, David A. LaVan, Klaus Habicht, Thomas Unold, Andriy Zakutayev

Crystallize it before it diffuses: Kinetic stabilization of thin-film phosphorus-rich semiconductor CuP2

10.26434/chemrxiv-2022-dr12s

Posted

May 09, 2022

Natalie Sims, Elizabeth Holton, Edward Archer, Merelize Botes, Gideon Wolfaardt, Barbara Kasprzyk-Hordern

In-situ Multi-Mode Extraction (iMME) sampler for a wide-scope multi-residue analysis of > 100 chemicals of emerging concern (CEC) and antimicrobial resistance genes in the aqueous environment in urban areas and remote (off-the-grid) locations

10.26434/chemrxiv-2022-cx0xm

Posted

May 09, 2022

Peiyao Yan, Wei Zhao, Fiona McBride, Diana Cai, Joseph Dale, Veronica Hanna, Tom Hasell

Mechanochemical synthesis of inverse vulcanized polymers

10.26434/chemrxiv-2022-j603q-v2

Posted

May 09, 2022

Mohammad Mosharraf Hossain, Isuru M. Jayalath, Renuka Baral, C. Scott Hartley

Carbodiimide-induced formation of transient polyether cages

10.26434/chemrxiv-2022-m6ngp

Posted

May 09, 2022

Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu

Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions

10.26434/chemrxiv-2022-gl6hq

Posted

May 09, 2022

Luke Warrensford, Amanda Pittman, Fiona Kearns, Jordan Hale, Kira Astronskas, Steven Austin, Ryan Young, Louise Allcock, Sarah Dietrick, Bill Baker, Henry Lee Woodcock

Identification of Potential SARS-CoV-2 Inhibitors Using Flexible Docking Based Drug Repurposing of Antivirals

10.26434/chemrxiv-2022-3zrrl

Posted

May 09, 2022

Jeremy Koelmel, Paul Stelben, David Godri, Jiarong Qi, Carrie McDonough, David Dukes, Juan Aristizabal-Henao, John Bowden, Sandi Sternberg, Emma Rennie, Krystal Godri Pollitt

Interactive Software for Visualization of Non-Targeted Mass Spectrometry Data – FluoroMatch Visualizer

10.26434/chemrxiv-2022-p5l50

Posted

May 09, 2022

Haoqing Wu, Ulrich Bierbach

Chemosensitivity–Gene Expression Correlations and Functional Enrichment Analysis Provide Insight into the Mechanism of Action of a Platinum–Acridine Anticancer Agent

10.26434/chemrxiv-2022-191l3

Posted

May 09, 2022

Ding-Yuan Kuo, Peter Rice, Simone Raugei, Brandi Cossairt

Charge Transfer in Metallocene Intercalated Transition Metal Dichalcogenides

10.26434/chemrxiv-2022-tvhsr

Posted

May 09, 2022

Review of Technical Criteria for High-Impact Battery Applications with Examples of Industry Performance

Sterling Baird

10.26434/chemrxiv-2022-s9gq1

Posted

May 09, 2022

Cell-level Comparisons between Literature and Industry for Lithium-Sulfur, Lithium-Ion, Lithium-Oxygen, and other Next-Generation Batteries

Sterling Baird

10.26434/chemrxiv-2022-93bbn

Posted

May 09, 2022

Hongyi Cai, Zhongtong Wang, Yuval Vidavsky, Meredith N. Silberstein

Highly stretchable ionically crosslinked acrylate elastomers based on polyelectrolyte complexes

10.26434/chemrxiv-2022-3nvt6

Posted

May 09, 2022

Raffaella Papagna, Dana Kutzinski, Stefan Huber

Polymer-Bound Halogen Bonding Organocatalysis

10.26434/chemrxiv-2022-1gjxb

Posted

May 09, 2022

Diego del Alamo, Jens Meiler, Hassane Mchaourab

Principles of Alternating Access in LeuT-fold Transporters: Commonalities and Divergences

10.26434/chemrxiv-2022-nk6h3

Posted

May 09, 2022

Sri Kasi Matta, Cheng Tang, Anthony O'Mullane, Aijun Du, Salvy P Russo

A Density Functional Theory Study of two-dimensional post-transition metal chalcogenides and halides for interfacial charge transport in Perovskite Solar Cells

10.26434/chemrxiv-2022-7kxdc-v2

Posted

May 09, 2022

Sarath C. Gowd, Deepak Kumar, Richen Lin, Karthik Rajendran

Nutrient recovery from wastewater in India: A perspective from mass and energy balance for a sustainable circular economy

10.26434/chemrxiv-2022-ncbb2-v3

Posted

May 09, 2022

William Ndugire, Dang Truong, N.G. Hasitha Raviranga, Jingzhe Lao, Olof Ramstrom, Mingdi Yan

Activating the potent antimicrobial activities of gold nanoclusters against multidrug resistant Pseudomonas aeruginosa

10.26434/chemrxiv-2022-cvfkx-v2

Posted

May 09, 2022

The January 6 Insurrection and America's Standing in the World: Natural Experimental Evidence from Five Unexpectedly Interrupted Public Opinion Surveys

Sam van Noort

10.33774/apsa-2022-zc3m3-v2

Posted

May 09, 2022

Takaya Ogawa, Yoko Imamura, Masaki Yoshida, Keiichi N. Ishihara, Ryuichi Fukuhara, Maisa'a W. Shammout, Mohammad R. Shatanawi, Eiji Yamasue

Life Cycle Assessment of CO2 emission from Multigeneration of Water-Electricity-Ammonia Scheme using Sunlight in arid/semi-arid region and Seawater through Pipeline

10.26434/chemrxiv-2022-2fh88

Posted

May 09, 2022

Prabhat Prakash, Birane Fall, Jordan Aguirre, Parameswara Rao Chinnam, Sumanth Chereddy, Dmitriy Dikin, Arun Venkatnathan, Stephanie L. Wunder, Michael J. Zdilla

Diadiponitrilelithium hexafluorophosphate: a soft-Solid Co-Crystalline Electrolyte Combining Advantages of Organic and Ceramic Electrolytes

10.26434/chemrxiv-2021-n0d4x-v2

Posted

May 10, 2022

Zena Ahmad, Burcin Asilturk, Dana R. Fasman, Erin R. Hocker, Sean P. Markey, Karina Martinez, Aisha Owens, Jasmine S. Ramirez, Oscar Rios, David Villegas, Jack N. Wiley, Lindsay M. Winders, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Synthesis and styrene copolymerization of novel phenoxy and benzyloxy ring-substituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-clqmd

Posted

May 10, 2022

Alice Roche, Nathalie Mejean Perrot, Thierry Thomas-Danguin

OOPS, the Ontology for Odor Perceptual Space: from molecular composition to sensory attributes of odor objects

10.26434/chemrxiv-2022-lxdk2

Posted

May 10, 2022

Riley Hickman, Jurgis Ruža, Loïc Roch, Hermann Tribukait, Alberto García-Durán

Equipping data-driven experiment planning for Self-driving Laboratories with semantic memory: case studies of transfer learning in chemical reaction optimization

10.26434/chemrxiv-2022-jt4sm

Posted

May 10, 2022

Laura Grenier, Lea G Nielsen, Thomas Just Sørensen

Effect of lipophilicity in oxyanions responsive Eu(III) complexes

10.26434/chemrxiv-2022-476ct

Posted

May 10, 2022

Evgeniia Khairullina, Karolis Ratautas, Maxim Panov, Vladimir Andriianov, Sarunas Mickus, Alina Manshina, Gediminas Račiukaitis, Ilya Tumkin

Laser-assisted surface activation for the fabrication of flexible non-enzymatic Cu-based sensors

10.26434/chemrxiv-2022-c0b4t

Posted

May 10, 2022

Hery Mitsutake, Gustavo Henrique Rodrigues da Silva, Eneida de Paula, Márcia Cristina Breitkreitz

When it is too much: Identifying butamben excess on the surface of pharmaceutical preformulation samples by Raman mapping

10.26434/chemrxiv-2022-5xrlm

Posted

May 10, 2022

Fermat’s last theorem proved in Hilbert arithmetic. II. Its proof in Hilbert arithmetic by the Kochen-Specker theorem with or without induction

Vasil Penchev

Posted

May 10, 2022

10.33774/coe-2022-9l6f8

Nanthini Rajendran, Kiruthigadevi Kamaraj, Saranya Janakiraman, Mary Saral A, Pierre. H. Dixneuf, Charles Beromeo Bheeter

A sustainable approach to amide bond formation via C-O bond cleavage of simple esters in water

10.26434/chemrxiv-2022-7mtgp-v2

Posted

May 10, 2022

Dereje Bekele Tekliye, Ankit Kumar, Xie Weihang, Thelakkattu Devassy Mercy, Pieremanuele Canepa, Gopalakrishnan Sai Gautam

Exploration of NaSICON Frameworks as Calcium-ion Battery Electrodes

10.26434/chemrxiv-2022-srdq9

Posted

May 10, 2022

Thomas Magauer, Alexander Rode, Klaus Wurst

A General Entry to Ganoderma Meroterpenoids: Synthesis of Lingzhiol via Photoredox Catalysis

10.26434/chemrxiv-2022-svqft

Posted

May 10, 2022

Lingmei Ni, Charlotte Gallenkamp, Stephan Wagner, Eckhard Bill, Vera Krewald, Ulrike I. Kramm

Identification of the catalytically dominant iron environment in iron- and nitrogen-doped carbon catalysts for the oxygen reduction reaction

10.26434/chemrxiv-2022-td60c

Posted

May 10, 2022

Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth Nicholas, Robert Cichewicz, Zhibo Yang, Yihan Shao

Visualization of Electron Density Changes Along Chemical Reaction Pathways

10.26434/chemrxiv-2022-tfqnn

Posted

May 10, 2022

Sebastian Ehlert, Stefan Grimme, Andreas Hansen

Conformational energy benchmark for longer n-alkane chains

10.26434/chemrxiv-2022-cfqhh-v2

Posted

May 10, 2022

Gustavo M. Hobold, Kyeong-Ho Kim, Betar M. Gallant

Beneficial vs. Inhibiting Passivation by the Native Lithium Solid Electrolyte Interphase Revealed by Electrochemical Li+ Exchange

10.26434/chemrxiv-2022-j04d3

Posted

May 10, 2022

Amruta Karbelkar, Rachel Ahlmark, Gang Fan, Victoria Yang, Ariel Furst

Oxidative coupling for facile, stable carbon modification with DNA and proteins

10.26434/chemrxiv-2022-bt457

Posted

May 10, 2022

Oseweuba Okoro, Lei Nie, Daria Podstawczyk, Amin Shavandi

Towards a circular economy: sustainability assessment of biorefineries for green energy and polyphenolic production from biomass

10.26434/chemrxiv-2022-gl832

Posted

May 10, 2022

Navneet Bung, Sowmya Ramaswamy Krishnan, Arijit Roy

An In Silico Explainable Multi-Parameter Optimization Approach for De Novo Drug Design Against Proteins from Central Nervous System

10.26434/chemrxiv-2022-s9l6x-v3

Posted

May 10, 2022

O. Quinn Carvalho, Rylee Marks, Hoan K.K. Nguyen, Molly E. Vitale-Sullivan, Selena C. Martinez, Liney Arnadottir, Kelsey A. Stoerzinger

Role of electronic structure on nitrate reduction to ammonium: a periodic journey

10.26434/chemrxiv-2022-2mnkx

Posted

May 10, 2022

Katarina Brlec, Kieran B. Spooner, Jonathan M. Skelton, David O. Scanlon

Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications

10.26434/chemrxiv-2022-zk09d

Posted

May 10, 2022

Vikranth Thaltiri, Shanmugapriya V, Yadagiri Thigulla, Pradeepta Panda

Rediscovering N-Methyltetranitropyrrole – A Versatile High Energy Material via Facile Two-step Eco-friendly Synthetic Approach

10.26434/chemrxiv-2022-q841n

Posted

May 10, 2022

Christian Henriksen, Tobias Idor Boklund, Laurits Fromberg, Benjamin Jüttner, Peder Jørgensgaard Olesen, Andreas Plesner, Kenneth Scheel

Correction of Fluorescent Probe Degradation in Biodistribution Studies

Posted

May 10, 2022

10.33774/miir-2022-cvrmf

Akiko Fujimura, Hisashi Ishida, Tamiko Nozaki, Yuto Azumaya, Tadashi Ishiguro, Tomoya Kujirai, Hitoshi Kurumizaka, Hidetoshi Kono, Kenzo Yamatsugu, Shigehiro Kawashima, Motomu Kanai

Chemical catalyst/protein hybrid as artificial histone-modifying enzyme for epigenome manipulation

10.26434/chemrxiv-2022-xt610

Posted

May 11, 2022

Yasmeen Bakhatan, Israel Alshanski, Chieh-Kai Chan, Wei-Chih Lo, Po-Wei Lu, Pin-Hsuan Liao, Cheng-Chung Wang, Mattan Hurevich

Accelerated Solid Phase Glycan Synthesis ASGS

10.26434/chemrxiv-2022-fd1hj

Posted

May 11, 2022

Tarek Scheele, Tim Neudecker

How Accurate is Density Functional Theory for Molecules in Electric Fields?

10.26434/chemrxiv-2022-db090-v2

Posted

May 11, 2022

Victor Salvado, Marc Dolatkhani, Etienne Grau, Thomas Vidil, Henri Cramail

Sequence-controlled polyhydroxyurethanes with tunable regioregularity obtained from biobased vicinal bis-cyclic carbonates

10.26434/chemrxiv-2022-m5fv2

Posted

May 11, 2022

Gustavo Cárdenas, Jesús Lucia-Tamudo, Henar Mateo-delaFuente, Vito F. Palmisano, Nuria Anguita-Ortiz, Lorena Ruano, Álvaro Pérez-Barcia, Sergio Díaz-Tendero, Marcos Mandado, Juan Jose Nogueira

MoBioTools: A Toolkit to Setup QM/MM Calculations

10.26434/chemrxiv-2022-cncp2

Posted

May 11, 2022

Jeroen Koopman, Stefan Grimme

Calculation of mass spectra with the QCxMS method for negatively and multiply charged molecules

10.26434/chemrxiv-2022-w5260

Posted

May 11, 2022

Mudong Feng, Michael Gilson, Germano Heinzelmann

Absolute binding free energy calculations improve enrichment of actives in virtual compound screening

10.26434/chemrxiv-2022-mg7hm

Posted

May 11, 2022

Eric Sidler, Patrick Zwick, Charlotte Kress, Ksenia Reznikova, Olaf Fuhr, Dieter Fenske, Marcel Mayor

Intense Molar Circular Dichroism in Fully Conjugated All-Carbon Macrocyclic 1,3-Butadiyne Linked pseudo-meta [2.2]Paracyclophanes

10.26434/chemrxiv-2022-79ct4-v2

Posted

May 11, 2022

Lorenzo Malavasi, Rossella Chiara, Marta Morana, Benedetta Albini, Pietro Galinetto, Annamaria Petrozza, Giulia Folpini, Andrea Olivati, Laura Chelazzi, Samuele Ciattini, Elvira Fantechi

Templating Effect of Diammonium Cations on Structural and Optical Properties of Lead Bromide Perovskites

10.26434/chemrxiv-2022-llgw3

Posted

May 11, 2022

Samir F. Matar, Vladimir L. Solozhenko

Novel superhard tetragonal BCN from crystal chemistry and first principles

10.26434/chemrxiv-2022-qf1xl

Posted

May 11, 2022

surajit maity, Jarupula Ramesh

A computational investigation on the correlation of structure, stability, and reactivity of neutral and charged mono- and di-aluminium doped linear carbon chains (Al1,2C¬1-7)

10.26434/chemrxiv-2022-v2nhx

Posted

May 11, 2022

Suiyang Liao, Lixia Wei, Arthur Boucheza, Francesco Stellacci

Influence of structural dynamics on cell uptake investigated with single-chain polymeric nanoparticles

10.26434/chemrxiv-2022-d0f7d

Posted

May 11, 2022

Felipe Bravo-Moraga, Mauricio Bedoya Tabares, Ariela Vergara-Jaque, Jans Alzate-Morales

Understanding the differences of Danusertib’s Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified Using Conventional and Enhanced Molecular Dynamics Simulations.

10.26434/chemrxiv-2022-fw0x5

Posted

May 11, 2022

Sankha Pattanayak, Alexander Deiters, James Chen

Double-Lariat Caged Morpholino Oligonucleotides for Optical Gene Silencing

10.26434/chemrxiv-2022-z6shp

Posted

May 11, 2022

Aleksandra D. Deren, Luke R. Bench, Daniyal Chaudhary, Antoinette M. Defrenza, Ava E. Devaney, Shayla M. Emmett, Kristen Folkes, Jigisha J. Gohel, Mylena G. de S. Sena Sena, Omair S. Hussain, Massie Jones, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

Synthesis and styrene copolymerization of novel bromo, chloro, fluoro, and iodo ring-substituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-208k9

Posted

May 12, 2022

Nicole E. Avalon, Jordan Nafie, Carolina De Marco Verissimo, Luke C. Warrensford, Sarah G. Dietrick, Amanda R. Pittman, Ryan M. Young, Fiona L. Kearns, Tracess Smalley, Jennifer M. Binning, John P. Dalton, Mark P. Johnson, H. Lee Woodcock, A. Louise Allcock, Bill J. Baker

Tuaimenal A, a Meroterpene from the Irish Deep-Sea Soft Coral Duva florida, Displays Inhibition of the SARS-CoV-2 3CLpro Enzyme.

10.26434/chemrxiv-2022-bjcfb-v3

Posted

May 12, 2022

Raphael R. Steimbach, Corey J. Herbst-Gervasoni, Severin Lechner, Tracy Murray Stewart, Glynis Klinke, Johannes Ridinger, Magalie Géraldy, Gergely Tihanyi, Jackson R. Foley, Ulrike Uhrig, Bernhard Kuster, Gernot Poschet, Robert A. Casero, Guillaume Médard, Ina Oehme, David W. Christianson, Nikolas Gunkel, Aubry K. Miller

Aza-SAHA Derivatives are Selective Histone Deacetylase 10 Chemical Probes That Inhibit Polyamine Deacetylation and Phenocopy HDAC10 Knockout

10.26434/chemrxiv-2021-37shs-v2

Posted

May 12, 2022

Rajat Kumar Jha, Ekampreet Singh, Rameez Jabeer Khan, Ankit Kumar, Monika Jain, Jayaraman Muthukumaran, Amit Kumar Singh

Droperidol as a Potential Inhibitor of Acyl-homoserine Lactone Synthase from A. baumannii: Insights from Virtual Screening, MD Simulations and MM/PBSA Calculations

10.26434/chemrxiv-2022-46m44

Posted

May 12, 2022

Jacob Bestwick, David Jones, Helen Jones, Panagiotis Kalomenopoulos, Rafal Szabla, Andrew Lawrence

Total Synthesis and Prediction of Ulodione Natural Products Guided by DFT Calculations.

10.26434/chemrxiv-2022-2x0b1

Posted

May 12, 2022

Yi Zhuang, Nikhil Thota, Stephen Quirk, Rigoberto Hernandez

Implementation of telescoping boxes in adaptive steered molecular dynamics (ASMD)

10.26434/chemrxiv-2022-513pb

Posted

May 12, 2022

Leticia Dobler, Gabriela Coelho Breda, Patricia Maria Rocha, Wilza Kímilly Vital de Paiva, Everaldo Silvino dos Santos, Ricardo Rodrigues de Oliveira

Surfactin and surfactin-like production, purification, and application at marine environments

10.26434/chemrxiv-2022-0x7vd-v2

Posted

May 12, 2022

Analysing binding stoichiometries in NMR titration experiments using Monte Carlo simulation and resampling techniques

Conrad Hübler

10.26434/chemrxiv-2022-llbft

Posted

May 12, 2022

Chloe M. Taylor, Michael C. Breadmore, Nathan L. Kilah

Mobile Phone-based Colorimetric Detection of Perfluorocarboxylic Acids using Porphyrin Hosts

10.26434/chemrxiv-2022-qjkjn-v2

Posted

May 12, 2022

Michal Vasina, Pavel Vanacek, Jiri Hon, David Kovar, Hana Faldynova, Antonin Kunka, Tomas Buryska, Christoffel P. S. Badenhorst, Stanislav Mazurenko, David Bednar, Stavros Stavrakis, Uwe T. Bornscheuer, Andrew de Mello, Jiri Damborsky, Zbynek Prokop

Advanced Database Mining of Efficient Biocatalysts by Sequence and Structure Bioinformatics and Microfluidics

10.26434/chemrxiv-2022-zdrw5-v2

Posted

May 12, 2022

Misuzu Habazaki, Shinsuke Mizumoto, Hidetoshi Kajino, Tomoya Kujirai, Hitoshi Kurumizaka, Shigehiro Kawashima, Kenzo Yamatsugu, Motomu Kanai

A chemical catalyst enabling histone acylation with endogenous Acyl-CoA

10.26434/chemrxiv-2022-zxn90

Posted

May 12, 2022

Matteo Tiecco, Antonio Grillo, Edoardo Mosconi, Waldemar Kaiser, Tiziana Del Giacco, Raimondo Germani

Advances in the Development of Novel Green Liquids: Thymol/Water, Thymol/Urea and Thymol/Phenylacetic Acid as Innovative Hydrophobic Natural Deep Eutectic Solvents

10.26434/chemrxiv-2022-k8jwb-v2

Posted

May 12, 2022

Moslem Mishmastnehi, Alexander Van Driessche, Glen Smales, Alicia Moya, Tomasz Stawski

Advanced materials engineering in historical gypsum plaster formulations

10.26434/chemrxiv-2022-5d45c

Posted

May 12, 2022

Jing-Jia Huang, Christian Militzer, Charles Wijayawardhana, Urban Forsberg, Henrik Pedersen

Conformal and superconformal chemical vapor deposition of silicon carbide coatings

10.26434/chemrxiv-2022-np6qv

Posted

May 12, 2022

Hanchen Shen, Feiyi Sun, Xinyan Zhu, Jianyu Zhang, Xinwen Ou, Jianquan Zhang, Changhuo Xu, Herman H. Y. Sung, Ian D. Williams, Sijie Chen, Ryan T. K. Kwok, Jacky W. Y. Lam, Jianwei Sun, Fan Zhang, Ben Zhong Tang

Rational Design of NIR-II AIEgens with Ultrahigh Quantum Yields for Photo- and Chemiluminescence Imaging

10.26434/chemrxiv-2022-ql1ws

Posted

May 12, 2022

Atsushi Tahara, Aska Mori, Jun-ichiro Hayashi, Shinji Kudo

Base-Catalyzed Dehydrogenative Coupling of Formate Anions to Oxalates: Effect of Alkali Metal Cations

10.26434/chemrxiv-2022-6r93n

Posted

May 12, 2022

José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González

Chemical Multiverse: An Expanded View of Chemical Space

10.26434/chemrxiv-2022-3h0ls

Posted

May 13, 2022

Edward Archer, Elizabeth Holton, James Fidal, Barbara Kasprzyk-Hordern, Alno Carstens, Ludwig Brocker, Thomas Kjeldsen, Gideon Wolfaardt

Addressing Environmental- and Public Health through Urban Water Profiling of Emerging Contaminants in a South African Urban Setting

10.26434/chemrxiv-2022-5gk0z

Posted

May 13, 2022

Iro Konstantina Ventouri, Sharene Veelders, Marta Passamonti, Patrick Endres, Regina Roemling, Peter J. Schoenmakers, Govert W. Somsen, Rob Haselberg, Andrea F.G. Gargano

Micro-flow Size-Exclusion Chromatography for enhanced native Mass Spectrometry of proteins and protein complexes

10.26434/chemrxiv-2022-pgvsc

Posted

May 13, 2022

Haining Gao, Alejandro Sevilla, Gustavo Hobold, Aaron Melemed, Rui Guo, Simon Jones, Betar Gallant

Fluoro-Organosulfur Catholytes to Boost Lithium Primary Battery Energy

10.26434/chemrxiv-2022-l4bpp

Posted

May 13, 2022

Kevin Linberg, Paulina Szymoniak, Andreas Schonhals, Franziska Emmerling, Adam Michalchuk

The origin of delayed polymorphism in molecular crystals under mechanochemical conditions

10.26434/chemrxiv-2022-04jdf

Posted

May 13, 2022

Matthew Cliffe, Oscar Fabelo, Laura Cañadillas Delgado

Magnetic order in a metal thiocyanate perovskite analogue

10.26434/chemrxiv-2022-1hf23

Posted

May 13, 2022

Aishwarya Pantula, Bibekananda Datta, Yupin Shi, Margaret Wang, Jiayu LIu, Siming Deng, Noah Cowan, Thao Nguyen, David Gracias

Untethered unidirectionally crawling gels driven by an asymmetry in contact forces

10.26434/chemrxiv-2022-7j4pd

Posted

May 13, 2022

Pavan Adoni, Andrey Romanyuk, Tim Overton, Paco Fernandez-Trillo

Polymer-Induced Biofilms for Enhanced Biocatalysis

10.26434/chemrxiv-2022-gh1x3-v2

Posted

May 13, 2022

Ha Nguyen, Cornelius Gropp, Nikita Hanikel, Anna Möckel, Alicia Lund, Omar Yaghi

Hydrazide-Linked Covalent Organic Frameworks for Water Harvesting

10.26434/chemrxiv-2022-2swtc-v3

Posted

May 13, 2022

Iulia Brumboiu, Thomas Fransson

Core-hole delocalization for modeling X-ray spectroscopies: A cautionary tale

10.26434/chemrxiv-2022-hnshj-v2

Posted

May 13, 2022

Jiahao Zhang, Haiyue Peng, Zi'an Chen, Guorui Li, Jing Huang

Photocaged Activity-Based Probes for Spatiotemporal Detection of Protein S-sulfenylation in Living Cells

10.26434/chemrxiv-2022-9cw47-v2

Posted

May 13, 2022

Jonathan S. Trimble, Rebecca Crawshaw, Florence J. Hardy, Colin W. Levy, Murray J.B. Brown, Douglas E. Fuerst, Derren Heyes, Richard Obexer, Anthony P. Green

A Designed Photoenzyme Promotes Enantioselective [2+2]-Cycloadditions via Triplet Energy Transfer

10.26434/chemrxiv-2022-b4j5n

Posted

May 13, 2022

Sabrina Kräh, Iris Kachel, Oliver Trapp

Electron-rich silicon containing phosphinanes for rapid Pd-catalyzed C-X coupling reactions

10.26434/chemrxiv-2022-7lcpl

Posted

May 13, 2022

Adam Barnett, John Karnes, Jibao Lu, Dale Major, James Oakdale, Kyle Grew, Joshua McClure, Valeria Molinero

Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization

10.26434/chemrxiv-2022-z9n00

Posted

May 13, 2022

Junyi Gong, Ziwei Deng, Huilin Xie, Zheng Zhao, Ben Zhong Tang

Bring Chemical Intuition to Chips: Transferable Chemical-intuitive Model to Predict Photophysics of Organic Aggregates

10.26434/chemrxiv-2022-r4bfq-v4

Posted

May 16, 2022

Brahmaiah Pendyala, Ankit Patras

In silico Screening of Cyanobacterial and Food Bioactive Compounds to Predict Potential Inhibitors of COVID-19 Main protease (Mpro), Papain-like protease (PLpro) and RNA-dependent RNA polymerase (RdRp)

10.26434/chemrxiv-2022-jsb0h-v3

Posted

May 16, 2022

Martin S. Wasilewski, Grant W. Boyson, Georgina N. Canavesio, Sarah N. Keaton, Matthew R. Lee, Luke Meyer, Zoe A. Ryan, Diane S. Samon, Eric Seeger, Mahmood I. Shah, Rebeca M. Tojo Suárez, Anahi F. Toolabian, Bernadette C. Tudor, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

Synthesis and styrene copolymerization of novel dimethyl and dimethoxy ring-substituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-6lr3q

Posted

May 16, 2022

ELECTRON TRANSFER NETWORKS

Harry Gray

10.26434/chemrxiv-2022-1574d

Posted

May 16, 2022

Nathan Frey, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gomez-Bombarelli, Connor Coley, Vijay Gadepally

Neural Scaling of Deep Chemical Models

10.26434/chemrxiv-2022-3s512

Posted

May 16, 2022

Venkateswara Rao Kode, David Stuckenberg, Erick Went, Owen Erickson, Ethan Plumer

Techno-economic analysis of atmospheric water generation by hybrid nanofluids to mitigate global water scarcity

10.26434/chemrxiv-2022-sdjdg

Posted

May 16, 2022

Ali Yaghoubian, Gregory Hodgson, Marc Adler, Stefania Impellizzeri

Direct Photochemical Route for Amine- and Catalyst-Free Synthesis of Azoxybenzene and Functional Azoxy Derivatives via Accessible Nitroarene Homocoupling under Ambient Conditions

10.26434/chemrxiv-2022-3f333

Posted

May 16, 2022

Teffanie Goh, Riddhish Pandharkar, Laura Gagliardi

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

10.26434/chemrxiv-2022-59f1v

Posted

May 16, 2022

Hideaki Takano, Hitomi Katsuyama, Hiroki Hayashi, Wataru Kanna, Yu Harabuchi, Satoshi Maeda, Tsuyoshi Mita

Synthesis of Symmetric/Unsymmetric DPPE Derivatives via the Radical Difunctionalization of Ethylene: A Theory-Driven Approach

10.26434/chemrxiv-2022-r4kkz

Posted

May 16, 2022

Megumi Iwayama, Stephen Wu, Chang Liu, Ryo Yoshida

Functional Output Regression for Machine Learning in Materials Science

10.26434/chemrxiv-2022-vbnnh

Posted

May 16, 2022

Nora Zimmerli, Christoph R. Müller, Paula Abdala

Uncovering the Structure of Heterogeneous Catalysts Using Atomic Pair Distribution Function Analysis

10.26434/chemrxiv-2022-0j830

Posted

May 16, 2022

Katherine Levey, Martin Edwards, Henry White, Julie Macpherson

Finite Element Modelling of the Combined Faradaic and Electrostatic Contributions to the Voltammetric Response of Monolayer Redox Films

10.26434/chemrxiv-2022-65l6j

Posted

May 16, 2022

Robert Flowers, Nicholas Boekell, Caroline Bartulovich, Sandeepan Maity

Accessing Unusual Reactivity through Chelation-Promoted Bond Weakening

10.26434/chemrxiv-2022-d9s6p

Posted

May 16, 2022

Samuel Newman-Stonebraker, Jason Wang, Philip Jeffrey, Abigail Doyle

Structure-Reactivity Relationships of Buchwald-Type Phosphines in Nickel-Catalyzed Cross-Couplings

10.26434/chemrxiv-2022-ck2ll

Posted

May 16, 2022

Suvra S. Laha, Debayan Dasgupta, Reshma V. R., Ramray Bhat, Deepak K. Saini, Ambarish Ghosh

Dynamics and biomedical application of novel superparamagnetic helical nanorobots

10.26434/chemrxiv-2022-zcvlg

Posted

May 16, 2022

Shachar Fite, Alexandra Wahab, Eno Paenurk, Zeev Gross, Renana Gershoni-Poranne

Revealing Structure-Property Relationships in Polybenzenoid Hydrocarbons with Interpretable Machine-Learning

10.26434/chemrxiv-2022-6dd6n

Posted

May 16, 2022

VUSLAT B. JUSKA, GRAEME D. MAXWELL, ALAN O'RIORDAN

Controlled nano-foam-structured ultra-micro device enables rapid, sensitive detection for biological and chemical sensing

10.26434/chemrxiv-2022-pfkrb

Posted

May 16, 2022

Caoimhe Robinson, VUSLAT B. JUSKA, Alan O'Riordan

Electrochemical Impedance Spectroscopy (EIS) Based Label-Free Immunosensors

10.26434/chemrxiv-2022-67s7p

Posted

May 16, 2022

Wenjun Yang, Manuela Weber, Ivan Chernyshov, Evgeny Pidko, Georgy Filonenko

Switching Between Hydrogenation and Olefin Transposition Catalysis via NH Cooperativity in Mn(I) pincer complexes

10.26434/chemrxiv-2022-b2rln

Posted

May 17, 2022

Diganta Sarkar, Riley Hooper, Abhoy Karmakar, Amit Bhattacharya, Arkadii Pominov, Victor Terskikh, Vladimir Michaelis

Metal Halide Perovskite and Perovskite−like Materials Through the Lens of Ultra−wideline 35/37Cl NMR Spectroscopy

10.26434/chemrxiv-2021-v0d1j-v2

Posted

May 17, 2022

Gemechis Degaga, Amanda Studinger, Loredana Valenzano-Slough

A Quantum Mechanical Description of the Diffusion Properties of C1-C2 Hydrocarbon Molecules in MOF-74-Mg

10.26434/chemrxiv-2022-1zrjl

Posted

May 17, 2022

Sociology

A Model for a Biosocial Society

Aaron Peng Fu

10.33774/coe-2022-fppsz-v2

Posted

May 17, 2022

Film, Media, Mass Communication

Citizen photography plays a critical role in modern news media

Posted

May 17, 2022

10.33774/coe-2022-h5p8p

Hexagonal Structure Enhancing Damping Efficiency Inspired by Tree Frogs

Yanwen Li, Decai Li

10.26434/chemrxiv-2022-m1brm

Posted

May 17, 2022

Zhen-Feng Cai, Timon Käser, Naresh Kumar, Renato Zenobi

Visualizing On-Surface Decomposition Chemistry at the Nanoscale Using Tip-Enhanced Raman Spectroscopy

10.26434/chemrxiv-2022-zwqd1

Posted

May 17, 2022

Cody Cockreham, Vitaliy Goncharov, Ellis Hammond-Pereira, Margaret Reece, Andrew Strzelecki, Wenqian Xu, Steven Saunders, Hongwu Xu, Xiaofeng Guo, Di Wu

Energetic Stability and Interfacial Complexity of Ti3C2Tx MXenes Synthesized with HF/HCl and CoF2/HCl as Etching Agents

10.26434/chemrxiv-2022-p547w

Posted

May 17, 2022

Iker Ortiz de Luzuriaga, Ángel Sánchez-González, Wojciech Synoradzki, Xabier López, Adrià Gil

Unravelling the Binding Affinity and Selectivity of Molybdenum (II) Phenanthroline Complexes with DNA G-Quadruplexes by Using Linear-Scaling DFT studies. The Important Role of Ancillary Ligands

10.26434/chemrxiv-2022-3z3jr

Posted

May 17, 2022

Andreas Heilmann, Matthew Roy, Agamemnon Crumpton, Liam Griffin, Jamie Hicks, Jose Goicoechea, Simon Aldridge

Coordination and homologation of CO at Al(I): mechanism and chain growth, branching, isomerization and reduction

10.26434/chemrxiv-2022-rv7h5

Posted

May 17, 2022

Constructive Quantum Interference in Isolated Armchair Graphene Nanoribbons?

Aristides Zdetsis

10.26434/chemrxiv-2022-864v0

Posted

May 17, 2022

Object approach to the organic molecule representation

Yehor Malets

10.26434/chemrxiv-2022-x31zw-v2

Posted

May 17, 2022

Enrico Falcone, Alessandra Ritacca, Sonja Hager, Bertrand Vileno, Youssef El Khoury, Petra Hellwig, Christian R. Kowol, Petra Heffeter, Emilia Sicilia, Peter Faller

Copper-catalysed glutathione oxidation is accelerated by the anticancer thiosemicarbazone Dp44mT and further boosted at lower pH

10.26434/chemrxiv-2022-c4zb6-v2

Posted

May 17, 2022

Jamie W. Gittins, Chloe J. Balhatchet, Simon M. Fairclough, Alexander C. Forse

Enhancing the Energy Storage Performances of Metal-Organic Frameworks by Controlling Microstructure

10.26434/chemrxiv-2022-m32fb-v2

Posted

May 17, 2022

Emanuele Penocchio, Giulio Ragazzon

Kinetic asymmetry profiles as a holistic approach to engineer molecular non-equilibrium systems

10.26434/chemrxiv-2022-g8wxk

Posted

May 17, 2022

Carlo Matera, Pablo Calvé, Verònica Casadó-Anguera, Rosalba Sortino, Alexandre M. J. Gomila, Estefanía Moreno, Thomas Gener, Cristina Delgado, Pau Nebot, Davide Costazza, Sara Conde-Berriozabal, Mercè Masana, Jordi Hernando, Vicent Casadó, M. Victoria Puig, Pau Gorostiza

Reversible photocontrol of dopaminergic transmission in wild-type animals

10.26434/chemrxiv-2022-8jlxp

Posted

May 17, 2022

General Science

BENEFITS OF ARTIFICIAL INTELLIGENCE

Posted

May 17, 2022

10.33774/coe-2022-n6fhk

Kristian Gubsch, Rosalee Bence, Lawson Glasby, Peyman Z. Moghadam

DigiMOF: A Database of MOF Synthesis Information Generated via Text Mining

10.26434/chemrxiv-2022-41t70

Posted

May 18, 2022

Xian-Hu Zha, Xiufang Ma, Jing-Ting Luo, Chen Fu

Surface potential-determined performance of Ti- and Zr-containing MXenes as anode materials of sodium ion batteries

10.26434/chemrxiv-2022-56qj6

Posted

May 18, 2022

Anjali Kurup, Ankit Patras, Rishipal Bansode, Brahmaiah Pendyala, Ramasamy Ravi, Matthew Vergne

Influence of UV-A radiation on the Selected Nutrient Composition and Volatile Profiling of Whole Milk: Safety and Quality Evaluation

10.26434/chemrxiv-2022-ttpst

Posted

May 18, 2022

Xiu-Liang Lv, Patrick Sullivan, Hui-Chun Fu, XuanXin Hu, Honghao Liu, Song Jin, Wenjie Li, Dawei Feng

The Economically Sustainable Hydrothermal Synthesis of Dextrosil-Viologen as a Robust Anolyte in Aqueous Redox Flow Batteries

10.26434/chemrxiv-2022-kzzn4

Posted

May 18, 2022

Emma J. Clajus, Natalie Cote, Rama Dalloul, Giulia M. DiMarco, Mollie J. Eriksson, Yesenia Garcia, Nathalie A. Gijsbers, Jay H. Kaila, Amina S. Malik, Madeeha I. Mohiuddin, Anaa Mulk, Neil T. Patel, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

Synthesis and styrene copolymerization of novel methoxy, methyl, halogen and oxy ring-disubstituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-xg6nz

Posted

May 18, 2022

Pavel Buslaev, Noora Aho, Anton Jansen, Paul Bauer, Berk Hess, Gerrit Groenhof

Best practices in constant pH MD simulations: accuracy and sampling

10.26434/chemrxiv-2022-c6lg2

Posted

May 18, 2022

Katarzyna Orłowska, Joao Victor Santiago, Piotr Krajewski, Irena Deperasińska, Katarzyna Zawada, Wojciech Chaładaj, Dorota Gryko

UV Light is no Longer Required for the Activation of 1,3,4-Oxadiazolines

10.26434/chemrxiv-2022-skbjz

Posted

May 18, 2022

Nicolas Merle, Tarnuma Tabassum, Susannah Scott, Alessandro Motta, Kai Szeto, Mostafa Taoufik, Régis Gauvin, Laurent Delevoye

High-field NMR, reactivity, and DFT modeling reveal the gamma-Al2O3 surface hydroxyl network.

10.26434/chemrxiv-2022-mghvd

Posted

May 18, 2022

Haytham Hussein, Georgia Wood, Daniel Houghton, Marc Walker, Yisong Han, Pei Zhao, Richard Beanland, Julie Macpherson

Electron Beam Transparent Boron Doped Diamond Electrodes for Combined Electrochemistry – Transmission Electron Microscopy

10.26434/chemrxiv-2022-bdp3p

Posted

May 18, 2022

Bruce Lockett-Walters, Simon Thuillier, Emmanuel Baudouin, Bastien Nay

A concise total synthesis of phytotoxic radulanin A facilitated by the photochemical ring expansion of a 2,2-dimethylchromene in flow

10.26434/chemrxiv-2022-68n6r-v2

Posted

May 18, 2022

Sulfoximines in Medicinal Chemistry: Emerging Trends and Opportunities from the Drug Designer’s Perspective

Ulrich Luecking

10.26434/chemrxiv-2022-g58r5

Posted

May 18, 2022

Jules Schleinitz, Maxime Langevin, Yanis Smail, Benjamin Wehnert, Laurence Grimaud, Rodolphe Vuilleumier

Guidelines for Machine Learning Yield Prediction from Small-Size Literature Dataset

10.26434/chemrxiv-2022-t6435-v2

Posted

May 18, 2022

Marcin Szymon Filipiak, Maria Wróblewska, Mohit Suranglikar, Lutz Stratmann, Brendan Heery

Facilitating field-effect transistor based (bio)sensor research with a miniaturized bipotentiostat

10.26434/chemrxiv-2022-lv0k6

Posted

May 18, 2022

Nathan Gesmundo, Kevin Dykstra, James Douthwaite, Babak Mahjour, Ron Ferguson, Spencer Dreher, Berengere Sauvagnat, Josep Sauri, Tim Cernak

Miniaturization of Popular Reactions from the Medicinal Chemists’ Toolbox for Ultrahigh-Throughput Experimentation

10.26434/chemrxiv-2022-x6msn

Posted

May 18, 2022

Wessam Neweshy, Dolors Planas, Elisabeth Tellier, Rémi Marsac, Marie Demers, Raoul-Marie Couture

Response of sediment phosphorus partitioning to lanthanum-modified clay amendment and porewater chemistry in a small eutrophic lake.

10.26434/chemrxiv-2022-3n2t2

Posted

May 18, 2022

Linuz Aggeborn, Henrik Andersson

Workplace Networks And Political Selection

Posted

May 18, 2022

10.33774/apsa-2022-ml5fc

suiying ye, Nastaran Meftahi, Igor Lyskov, tian tian, Sudhir Kumar, Andrew Christofferson, David Winkler, Chih-Jen Shih, Salvy Russo, Jean-Christophe Leroux, Yinyin Bao

Machine Learning-assisted Exploration of a Universal Polymer Platform with Charge Transfer-dependent Full-color Emission

10.26434/chemrxiv-2022-jf798

Posted

May 18, 2022

Shadrack Barnabas, Timo Böhme, Stephen Boyer, Matthias Irmer, Christoph Ruttkies, Ian Wetherbee, Todor Kondic, Emma Schymanski, Lutz Weber

Extraction of Chemical Structures from Literature and Patent Documents using Open Access Chemistry Toolkits: A Case Study with PFAS

10.26434/chemrxiv-2022-nmnnd-v3

Posted

May 19, 2022

Supply chain readiness for widespread deployment of carbon capture and storage

Mai Bui, David Danaci

10.26434/chemrxiv-2022-1lmh5

Posted

May 19, 2022

Junfei Zhang, Yueqi Li, Xinbo Zhou

Machine-Learning Prediction of the Computed Band Gaps of Double Perovskite Materials

10.26434/chemrxiv-2022-blkmp

Posted

May 19, 2022

Saurav Chatterjee, Arnab Chowdhury, Sheetanshu Saproo, Nitesh Mani, Srivatsava Naidu, Anupam Bandyopadhyay

Capturing sialyl-glycan via a site-selective installation of boronic acid repertoire in peptides

10.26434/chemrxiv-2022-83xg5

Posted

May 19, 2022

Hudson A. Bicalho, Felix Saraci, Jose de J. Velazquez-Garcia, Hatem M. Titi, Ashlee J. Howarth

Unravelling the synthesis of a rare-earth cluster-based metal–organic framework with spn topology

10.26434/chemrxiv-2022-sv6zf

Posted

May 19, 2022

Mosarrat Samiha Kabir, Renzun Zhao, Lifeng Zhang, Hong Wang, Stephanie Luster-Teasley

Sources, Occurrence, and Removal of Microplastic/Nanoplastic in landfill leachate: A Comprehensive Review

10.26434/chemrxiv-2022-kpjr3

Posted

May 19, 2022

Theodore L. Fobe, Christopher C. Walker, Garrett A. Meek, Michael R. Shirts

Folding Coarse-Grained Oligomer Models with PyRosetta

10.26434/chemrxiv-2022-wpn9c-v2

Posted

May 19, 2022

Alexei Goun, Ksenija Glusac

Ultrafast Laser Pulse Generation by Mode Locking: Matlab-based Demonstrations

10.26434/chemrxiv-2022-k6pgj

Posted

May 19, 2022

Brigitte Kriebisch, Christine Kriebisch, Alexander Bergmann, Caren Wanzke, Marta Tena-Solsona, Job Boekhoven

Kinetic traps in chemically fueled self-assembly and how to overcome them.

10.26434/chemrxiv-2022-bx7cp

Posted

May 19, 2022

Peng-Zi Wang, Wen-Jing Xiao, Jia-Rong Chen

Light empowers contra-thermodynamic stereochemical editing

10.26434/chemrxiv-2022-g7sql

Posted

May 19, 2022

Zisheng Zhang, Ziyang Wei, Philippe Sautet, Anastassia N Alexandrova

Hydrogen-Induced Restructuring of a Cu(100) Electrode in Electroreduction Conditions

10.26434/chemrxiv-2022-bwx53

Posted

May 19, 2022

Hafiz Zeeshan Wadood, Aruliah Rajasekar, Ameeq Farooq, Kashif Mairaj Deen

Effect of Bacillus and Pseudomonas biofilms on the corrosion behavior of AISI 304 stainless steel

10.26434/chemrxiv-2022-tq7p9-v2

Posted

May 19, 2022

Steven Dajnowicz, Garvit Agarwal, James Stevenson, Leif Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard Friesner, Mathew Halls, Robert Abel

High-dimensional neural network potential for liquid electrolyte simulations

10.26434/chemrxiv-2022-95tcr

Posted

May 19, 2022

Hassan Azzan, Ashwin Kumar Rajagopalan, Anouk L'Hermitte, Ronny Pini, Camille Petit

Simultaneous Estimation of Gas Adsorption Equilibria and Kinetics of Individual Shaped Adsorbents

10.26434/chemrxiv-2022-bdbc0

Posted

May 19, 2022

Sharath Chandra Mallojjala, Victor Nyagilo, Stephanie Corio, Jennifer Hirschi

Probing the Free Energy Landscape of Organophotoredox Catalyzed Anti-Markovnikov Hydrofunctionalization of Alkenes

10.26434/chemrxiv-2022-5h2bq

Posted

May 19, 2022

Gang Fan, Nathan Corbin, Thomas Gill, Amruta Karbelkar, Ariel Furst

DNA-based immobilization for improved electrochemical carbon dioxide reduction

10.26434/chemrxiv-2022-qll2k

Posted

May 19, 2022

Nicolas Marro, Rongtian Suo, Aaron B. Naden, Euan R. Kay

Constitutionally selective dynamic covalent nanoparticle assembly

10.26434/chemrxiv-2022-n2f10

Posted

May 19, 2022

Hani Nasser Abdelhamid, Faisal K. Algethami, Ilyes Saidi, Hichem Ben Jannet, Mohamed Khairy, Babiker Y. Abdulkhair, Youssef O. Al-Ghamdi

Selective Naked-eyes Chemosensing of Cu2+ ions using Chitosan-CdS Quantum Dots Biohybrid

10.26434/chemrxiv-2022-p92xt

Posted

May 19, 2022

Ricoveer Shergill, Bhavik Patel

The effects of material extrusion printing speed on the conductivity of carbon black/polylactic acid electrodes

10.26434/chemrxiv-2022-0xndr

Posted

May 19, 2022

Marius Friedrich, Georg Manolikakes

Base-mediated C4-selective C-H-sulfonylation of pyridine

10.26434/chemrxiv-2022-9rgql

Posted

May 19, 2022

Upendra Sharma, Surekha Kumari, Anmol -, Shivani -, Prakhar Agrawal, Dinkar Sahal

Isolation, characterization and UPLC-DAD based quantification of antiplasmodial isoquinoline alkaloids from Cissampelos pareira L.

10.26434/chemrxiv-2022-31wqt

Posted

May 19, 2022

Urii Kornii, Oleg Shablykin, Taras Tarasiuk, Oleksandr Stepaniuk, Vitaliy Matvienko, Danylo Aloshyn, Nataliia Zahorodniuk, Pavel Mykhailiuk

Fluorinated Aliphatic Diazirines: Preparation, Characterization, and Photolabeling Studies

10.26434/chemrxiv-2022-n5xbv

Posted

May 19, 2022

Mahmoud D. Awadallah, Izza A. Awan, Grace M. Carlino, Zachary K. Cherian, Sophia J. Dimonte, Madeline A. Purkey, Juvy L. Rabelas, Yash Y. Singapori, Bajeel Syeda, Victoria J. Wisniewski, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Synthesis and styrene copolymerization of novel fluoro, methoxy and methyl ring-disubstituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-zbcsb

Posted

May 20, 2022

Jacob Greenwood, Matthew Larsen, Samantha Burgess, Justin Newman, Yuan Jiang, Aaron C. Sather

Diversity in a Bottle: Iminium Ions as a Platform for N-(Hetero)Aryl Piperidine Synthesis

10.26434/chemrxiv-2022-3b427

Posted

May 20, 2022

Albina Mikhraliieva, Oleg Tkachenko, Raphael Freire, Volodymyr Zaitsev, Yutao Xing, Anton Panteleimonov, Maria Strømme, Tetyana Budnyak

Carbon Nanodots with Solvatochromic Photoluminescence for the Electrochemical Determination of Estrogenic Steroids in Tap, Nat-ural and Municipal Waste Waters

10.26434/chemrxiv-2022-dd0l4

Posted

May 20, 2022

Raju R. Kumal, Pubudu N. Wimalasiri, Michael Servis, Ahmet Uysal

Thiocyanate Ions Form Antiparallel Populations at the Concentrated Electrolyte / Charged Surfactant Interface

10.26434/chemrxiv-2022-x8s7x-v2

Posted

May 20, 2022

Engineering

Software Effort Estimation for Improved Decision Making

Posted

May 20, 2022

10.33774/coe-2022-bt2d9

Suppressing the excitonic effect in covalent organic frameworks for metal-free hydrogen generation

Hongde Yu, Dong Wang

10.26434/chemrxiv-2021-khlcw-v4

Posted

May 20, 2022

Bárbara I. Díaz-Eufracio, José L. Medina-Franco

Towards the development of machine learning models to predict protein-protein interaction modulators

10.26434/chemrxiv-2022-jz75v-v2

Posted

May 20, 2022

Avinash Vicholous Dass, Sreekar Wunnava, Juliette Langlais, Beatriz von der Esch, Maik Krusche, Lennard Ufer, Nico Chrisam, Romeo C. A. Dubini, Florian Gartner, Severin Angerpointner, Christina F. Dirscherl, Petra Rovó, Christof B. Mast, Judit Šponer, Christian Ochsenfeld, Erwin Frey, Dieter Braun

RNA polymerisation without catalyst from 2’,3’-cyclic nucleotides by drying at air-water interfaces

10.26434/chemrxiv-2022-zwh2t-v2

Posted

May 20, 2022

Pablo Jiménez-Calvo, Mario J. Muñoz-Batista, Mark Isaacs, Xiaoyan Li, Miguel Ángel Muñoz-Márquez, Gilberto Teobaldi, Mathieu Kociak, Erwan Paineau

A compact photoreactor for automated H2 photoproduction: revisiting the (Pd, Pt, Au)/TiO2 (P25) Schottky junctions

10.26434/chemrxiv-2022-8j6wb

Posted

May 20, 2022

Alexander Steiner, Ryan C. Nelson, Doris Dallinger, C. Oliver Kappe

Synthesis of Thiomorpholine via a Telescoped Photochemical Thiol-ene/Cyclization Sequence in Continuous Flow

10.26434/chemrxiv-2022-vzssf

Posted

May 20, 2022

Jennifer MORVAN, François VERMERSCH, Jan LORKOWSKI, Jakub TALCIK, Thomas VIVES, Thierry ROISNEL, Christophe CREVISY, Nicolas VANTHUYNE, Guy BERTRAND, Rodolphe JAZZAR, Marc MAUDUIT

Cyclic(alkyl)(amino)carbene Ruthenium Complexes for Z-Stereoselective (Asymmetric) Olefin Metathesis

10.26434/chemrxiv-2022-t2dhm

Posted

May 20, 2022

Jiang Luo, Guodong Ren, Brandon Campbell, Dongyan Zhang, Tengfei Cao, Rohan Mishra, Bryce Sadtler

Spontaneous Seed Formation During Electrodeposition Drives Epitaxial Growth of Metastable Bismuth Selenide Microcrystals

10.26434/chemrxiv-2022-3ppq1

Posted

May 20, 2022

Maia Czaikowski, Andrew McNeece, Jan-Niklas Boyn, Kate Jesse, Sophie Anferov, Alexander Filatov, David Mazziotti, John Anderson

Generation and Aerobic Oxidative Catalysis of a Cu(II) Superoxo Complex Supported by a Redox-Active Ligand

10.26434/chemrxiv-2022-w2l8r

Posted

May 20, 2022

Dušan Mrđenović, Daniel Abbot, Victor Mougel, Weitao Su, Naresh Kumar, Renato Zenobi

Visualizing Surface Phase Separation in PS PMMA Polymer Blends at the Nanoscale

10.26434/chemrxiv-2022-dftzc

Posted

May 20, 2022

Alvaro Magdaleno, Riccardo Frisenda, Ferry Prins, Andres Castellanos-Gomez

Broadband-tunable spectral response of perovskite-on-paper photodetectors using halide mixing

10.26434/chemrxiv-2022-t7sl9

Posted

May 20, 2022

Caitlin McMahon, Kimberly Choquette, S. Chantal Stieber, Erin Gray

Remote Supergroup for Chemistry Undergraduates: An Inclusive Scientific Community for Primarily Undergraduate Institutions

10.26434/chemrxiv-2022-wn4hs

Posted

May 20, 2022

Paul Francoeur, Daniel Penaherrera, David Koes

Active Learning for Small Molecule pKa Regression; a Long Way To Go

10.26434/chemrxiv-2022-8w1q0

Posted

May 20, 2022

Eric Koessler, Arkajit Mandal, Pengfei Huo

Incorporating Lindblad Decay Dynamics into Mixed Quantum-Classical Simulations

10.26434/chemrxiv-2022-mwrsk

Posted

May 20, 2022

Keiichiro Iizumi, Keito P. Nakayama, Kenta Kato, Kei Muto, Junichiro Yamaguchi

Synthesis and Properties of Palladium–Triazolopyridinylidene: Catalyst for Cross-Coupling Using Chloroarenes and Nitroarenes

10.26434/chemrxiv-2022-qs9s9

Posted

May 20, 2022

Irene Bechis, Adam Sapnik, Andrew Tarzia, Emma Wolpert, Matthew Addicoat, David Keen, Thomas Bennett, Kim Jelfs

Modelling the effect of defects and disorder in amorphous metal−organic frameworks

10.26434/chemrxiv-2022-fs1kk

Posted

May 20, 2022

Scholarly Communication

Communicating Climate Risk: 20 Key Insights

Jo Walton

10.33774/coe-2022-bzd3b-v2

Posted

May 20, 2022

Cristina Aguiar, André Carvalho, José Alberto Cuminato, Francisco Louzada, Josimar Chire, Osafu Egbon, Daniel Guzmán, Eduardo Ramos, Pedro Luiz Ramos, José Ezequiel Soto Sanchez, Paulo Sérgio dos Santos, Maria Gabriela Valeriano

Integration of large spatial databases

Version undefined posted 22 May 2022

Posted

May 22, 2022

10.33774/miir-2022-84wlz

Sarah Park, Lin Lei, Darrel D'Souza, Alex Liu, Emran Lallow, Robert Zipkin, Emily DiMartini, Jerry Shan, Jeffrey Zahn, David Shreiber, Hao Lin, Joel Maslow, Jonathan Singer

Efficient electrospray deposition of surfaces smaller than the spray plume

Version undefined posted 22 May 2022

Posted

May 22, 2022

10.26434/chemrxiv-2022-wtb5r

Angelo Frei, Alysha G. Elliott, Alex Kan, Hue Dinh, Stefan Braese, Alice E. Bruce, Mitchell R. Bruce, Feng Chen, Dhirgam Humaidy, Nicole Jung, A. Paden King, Peter G. Lye, Hanna K. Maliszewska, Ahmed M. Mansour, Dimitris Matiadis, María Paz Muñoz, Tsung-Yu Pai, Shyam Pokhrel, Peter J. Sadler, Marina Sagnou, Michelle Taylor, Justin J. Wilson, Dean Woods, Johannes Zuegg, Wieland Meyer, Amy K. Cain, Matthew A. Cooper, Mark A. T. Blaskovich

Metal Complexes as Antifungals? – From a Crowd-Sourced Compound Library to First In Vivo Experiments

10.26434/chemrxiv-2022-ldmbm

Posted

May 23, 2022

P. V. G. M. Rathnayake, W. M. C. Sameera, Naoki Watanabe

PyQM/MM: a Python Interface for ONIOM(QM:MM) Calculations with the AMOEBA09 Polarizable Force Field to Study the Chemical Processes in the Interstellar Medium

10.26434/chemrxiv-2022-2c8mz

Posted

May 23, 2022

Haiyi Huang, Chao Xu, Kunni Lin, Jiawei Peng, Feng Long Gu, Zhenggang Lan

Significant Impact of Deprotonated Status on the Photoisomerization Dynamics of Bacteriophytochrome Chromophore

10.26434/chemrxiv-2022-gznb4

Posted

May 23, 2022

Natalie H. Chan, Christian Gomez, Vyshnavi Vennelakanti, Qian Du, Heather J. Kulik, Jared C. Lewis

Non-native Anionic Ligand Binding and Reactivity in Engineered Variants of the Fe(II)- and α-Ketoglutarate-Dependent Oxygenase, SadA

10.26434/chemrxiv-2022-8h07c-v2

Posted

May 23, 2022

Mateusz Bieniek, Ben Cree, Rachael Pirie, Joshua Horton, Natalie Tatum, Daniel Cole

An Open-Source Molecular Builder and Free Energy Preparation Workflow

10.26434/chemrxiv-2022-hr5q4-v2

Posted

May 23, 2022

Tomoki Nagaoka, Yasunori Matsui, Masaaki Fuki, Takuya Ogaki, Eisuke Ohta, Yasuhiro Kobori, Hiroshi Ikeda

Diphenyldihydropentalenediones: Potential Singlet Fission Materials with High Triplet Energy Levels

10.26434/chemrxiv-2022-8f798-v2

Posted

May 23, 2022

Michael Y. Toriyama, Dean Cheikh, Sabah K. Bux, G. Jeffrey Snyder, Prashun Gorai

Y2Te3: A New n-type Thermoelectric Material

10.26434/chemrxiv-2022-q8xkr-v2

Posted

May 23, 2022

Ping Yang, E. Adrian Henle, Xiaoli Fern, Cory M. Simon

Classifying the toxicity of pesticides to honey bees via support vector machines with random walk graph kernels

10.26434/chemrxiv-2022-q5zgx-v4

Posted

May 23, 2022

Alexander Khudozhitkov, Peter Stange, Dietmar Paschek, Alexander Stepanov, Daniil Kolokolov, Ralf Ludwig

The influence of deuterium isotope effects on structural rearrangements, ensemble equilibria, and hydrogen bonding in protic ionic liquids

10.26434/chemrxiv-2022-gxxjg

Posted

May 23, 2022

Mariana T. do Casal, Josene M. Toldo, Felix Plasser, Mario Barbatti

Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion

10.26434/chemrxiv-2022-2z60p

Posted

May 23, 2022

Yunchuan Qi, Olof Ramstrom

Polymerization, Stimuli-induced Depolymerization, and Precipitation-driven Macrocyclization in a Nitroaldol Reaction System

10.26434/chemrxiv-2022-0xc40

Posted

May 23, 2022

Amelia Reid, Juan Moreno, Shelby Hooe, Kira Baugh, Isobel Thomas, Diane Dickie, Charles Machan

Inverse Potential Scaling in Co-Electrocatalytic Activity for CO2 Reduction Through Redox Mediator Tuning and Catalyst Design

10.26434/chemrxiv-2022-j1ztl

Posted

May 23, 2022

Alessandra Mattei, Richard S. Hong, Hanno Dietrich, Dzmitry Firaha, Julian Helfferich, Yifei Michelle Liu, Kiran Sasikumar, Nathan S. Abraham, Rajni Miglani Bhardwaj, Marcus A. Neumann, Ahmad Y. Sheikh

Efficient crystal structure prediction for structurally related molecules with accurate and transferable tailor-made force fields

10.26434/chemrxiv-2022-z72gt

Posted

May 23, 2022

Eaindra Yee, Murphi T. Williams, Ambika Bhagi-Damodaran

Introducing the role of metals in biology to high school and undergraduate students

10.26434/chemrxiv-2022-rzt27

Posted

May 23, 2022

Iván Zelocualtecatl Montiel, Abhijit Dutta, Kiran Kiran, Alain Rieder, Anna Iarchuk, Soma Vesztergom, Marta Mirolo, Isaac Martens, Jakub Drnec, Peter Broekmann

CO2 Conversion at High Current Densities: Stabilization of Bi(III) Containing Electrocatalysts under CO2 Gas Flow Conditions

10.26434/chemrxiv-2022-z22q6

Posted

May 23, 2022

Riddhish Pandharkar, Matthew R. Hermes, Christopher J. Cramer, Laura Gagliardi

Localized Active Space State Interaction: A Multireference Method For Chemical Insight

10.26434/chemrxiv-2022-jdzlr

Posted

May 23, 2022

Hayato Asanuma, Kazuya Kanemoto, Tokiharu Watanabe, Shin-ichi Fukuzawa

N-(N-Morpholindithio)phthalimide: A Shelf-Stable, Bilateral Platform Molecule for Accessing Diverse Unsymmetrical Disulfides

10.26434/chemrxiv-2022-t1xn4

Posted

May 23, 2022

Robert Samples, Sara Puckett, Marcy Balunas

MPACT: An Advanced Informatics Tool for Metabolomics and Data Visualization of Specialized Metabolites from Complex Microbial Samples

10.26434/chemrxiv-2022-r0xbx

Posted

May 23, 2022

An approach for the pore-centred description of adsorption in hierarchical porous materials

Jack Evans

10.26434/chemrxiv-2022-ls3rp

Posted

May 23, 2022

Daniel Straus, Robert Cava

Tuning the Band Gap in the Halide Perovskite CsPbBr3 Through Sr Substitution

10.26434/chemrxiv-2022-bctjk-v2

Posted

May 23, 2022

Nicholas A. Jose, Mikhail Kovalev, Alexei A. Lapkin

Shear and Solvent-mediated Fabrication of Layered Double Hydroxide Superstructures for High Rate, Stable Supercapacitor Cathodes

10.26434/chemrxiv-2022-whjg2

Posted

May 23, 2022

Irene Casademont-Reig, Luis Soriano-Agueda, Eloy Ramos-Cordoba, Miquel Torrent-Sucarrat, Eduard matito

Reply to the Correspondence on "How Globally Aromatic Are Six-Porphyrin Nanorings?"

10.26434/chemrxiv-2022-47ksr

Posted

May 24, 2022

Shyam Kumar Banjare, Saista Afreen, Tanmayee Nanda, Gopal Krusna Das Adhikari, Naupada Preeyanka, Ponneri C. Ravikumar

Cobalt catalyzed decarbonylative ipso-C-C bond functionalization: Synthesis of Indole C-3 functionalized acyloins using 1,2-diketone

10.26434/chemrxiv-2022-4kckr

Posted

May 24, 2022

Christian Ibarra, Andy N. La, Victoria Orban, Taha Raziuddin, Amir Sedighzadeh, Amina Torlo, Ania Tyrawa, Peter A. Wild Crea, Jessica E. Youngs, Stephanie Block, David C. Dainko, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Synthesis and styrene copolymerization of novel dichloro and difluoro ring-substituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-fhd7b

Posted

May 24, 2022

Supriyo Santra, Jyotirmoy Ray, Debashree Ghosh

Mechanism of singlet fission in carotenoids from a polyene model system

10.26434/chemrxiv-2022-mxrlb

Posted

May 24, 2022

Emre B. Boz, Pierre Boillat, Antoni Forner-Cuenca

Taurine electrografting onto porous electrodes improves redox flow battery performance

10.26434/chemrxiv-2022-9mlng

Posted

May 24, 2022

Christine Wong, Jude Clapper

Encapsulating Natural Dyes into Chitosan-TPP Crosslinked Nanoparticles: A Potential Dye Alternative

10.26434/chemrxiv-2022-h3bj7

Posted

May 24, 2022

Feriel Rekhroukh, Linxing Zhang, Richard Kong, Andrew White, Mark Crimmin

Stereoselective Insertion of Cyclopropenes into Mg–Mg Bonds

10.26434/chemrxiv-2022-g792f

Posted

May 24, 2022

Tak W. Kee, Jessica de la Perrelle, Andrew Dolan, Emily Milsom, Thomas Small, Gregory Metha, Xun Pan, Mats Andersson, David Huang

Red-Light-Mediated Photocatalytic Hydrogen Evolution by Hole Transfer from Non-Fullerene Acceptor Y6

10.26434/chemrxiv-2022-l4lxk

Posted

May 24, 2022

Christof Holzer, Yannick J. Franzke

A Local Hybrid Exchange Functional Approximation from First Principles

10.26434/chemrxiv-2022-8vv6t

Posted

May 24, 2022

Kelsey Webb, Kayla Hess, Alisa Shmidt, Kathryn Segner, Lauren Buchanan

Probing local changes to α-helical structures with 2D IR spectroscopy and isotope labeling

10.26434/chemrxiv-2022-wzbns

Posted

May 24, 2022

Yuhang Qian, Jiani Li, Mingyang Ji, Jundan Li, Anan Liu, Dongge Ma, Yaohui Zhu

Fluorescence sensing of picomolar ammonia by covalent organic framework

10.26434/chemrxiv-2022-frz75

Posted

May 24, 2022

Yuqing Yang, Luiza Adela Wasiewska, Catherine M. Burgess, Geraldine Duffy, Pierre Lovera, Alan O’Riordan

Detection of stx2 from Shiga toxin-producing Escherichia coli (STEC) by a Surface Enhanced Raman Spectroscopy (SERS) sensor using recycled silicon chips

10.26434/chemrxiv-2022-dpbck

Posted

May 24, 2022

Shuting Li, Molly Lightowler, Xiao Ou, Siyong Huang, Yifan Jiang, Xizhen Li, Xiaodong Zou, Hongyi Xu, Ming Lu

Direct Structure Determination from Spherulites using 3D Electron Diffraction

10.26434/chemrxiv-2022-jh1lx

Posted

May 24, 2022

Raphael J F Berger, Maria Dimitrova

The Oriented and Flux-Weighted Current Density Stagnation Graph of LiH

10.26434/chemrxiv-2022-59ck4-v3

Posted

May 24, 2022

An Alternative Approach to Optimal Growth Path by Adaptive Decision-Making based on Budgetary Control Management

Shungo Sakaki

Posted

May 24, 2022

10.33774/coe-2022-0c6ch

Mina R Narouz, Patricia De La Torre, Lun An, Christopher J Chang

Multifunctional Charge and Hydrogen-Bond Effects of Second-Sphere Imidazolium Pendants Promote Capture and Electrochemical Reduction of CO2 in Water Catalyzed by Iron Porphyrins

10.26434/chemrxiv-2022-351l7

Posted

May 24, 2022

Thomas Beck, Yu Shi, Stephen Lam

Deep neural network based quantum simulations and quasichemical theory for accurate modeling of molten salt thermodynamics

10.26434/chemrxiv-2022-cs6fj

Posted

May 24, 2022

Milosz Wieczor, Jacek Czub

Gromologist: a Gromacs-Oriented Utility Library for Structure and Topology Manipulation

10.26434/chemrxiv-2022-dhswc

Posted

May 24, 2022

Marko Nesic, David B. Ryffel, Jonathan Maturano, Michael Shevlin, Scott R. Pollack, Donald R. Gauthier Jr., Pablo Trigo-Mouriño, Li-Kang Zhang, Danielle Schultz, Jamie M. McCabe Dunn, Louis-Charles Campeau, Niki R. Patel, David A. Petrone, David Sarlah

Total Synthesis of Darobactin A

10.26434/chemrxiv-2022-c4mz6

Posted

May 24, 2022

Qianrong Fang, Yaozu Liu, Junxia Ren, Yujie Wang, Xin Zhu, Xinyu Guan, Zisheng Wang, Yida Zhou, Liangkui Zhu, Shilun Qiu, Shengxiong Xiao

A stable luminescent covalent organic framework nanosheet for sensitive molecular recognition

10.26434/chemrxiv-2022-z39sz

Posted

May 24, 2022

Natalie Sims, Elizabeth Holton, Kishore Jagadeersan, Richard Standerwick, Ruth Barden, Barbara Kasprzyk-Hordern

City’s infectious disease treatment with antimicrobial agents – a longitudinal one year study of antimicrobials in two cities via wastewater-based epidemiology

10.26434/chemrxiv-2022-3gk9x

Posted

May 24, 2022

Sascha Jung, Helge Vatheuer, Paul Czodrowski

VSFlow: an open-source ligand-based virtual screening tool

10.26434/chemrxiv-2022-c8jm3

Posted

May 24, 2022

Felix Leon, Chenfei Li, Javier F. Reynes, Varun K. Sigh, Lian Xiao, How Chee Ong, Gavin Hum, Handong Sun, Felipe Garcia

Mechanosynthesis and Photophysics of Colour-tunable Photoluminescent Group 13 Metal Complexes with Sterically Demanding 3,5-di-tert-butyl Substituted Salen and Salophen Ligands

10.26434/chemrxiv-2022-gm12z

Posted

May 24, 2022

Samir F. Matar, Vladimir L. Solozhenko

Crystal chemistry and first principles devising of C4 as the simplest dense carbon allotrope

10.26434/chemrxiv-2022-hcgq2

Posted

May 25, 2022

Molecular-Property Prediction with Sparsity

Sanjar Adilov

10.26434/chemrxiv-2022-g7mfn

Posted

May 25, 2022

Marco Brandstätter, Raymond F. Turro, Sarah Reisman

Nickel-Catalyzed Reductive Alkylation of Heteroaryl Imines

10.26434/chemrxiv-2021-mdjf6-v2

Posted

May 25, 2022

Tomer Weiss, Alexandra Wahab, Alex M. Bronstein, Renana Gershoni-Poranne

Interpretable Deep-Learning Unveils Structure-Property Relationships in Polybenzenoid Hydrocarbons

10.26434/chemrxiv-2022-krng1

Posted

May 25, 2022

Julia C. Reisenbauer, Ori Green, Allegra Franchino, Patrick Finkelstein, Bill Morandi

Late-stage diversification of indole skeletons through nitrogen atom insertion

10.26434/chemrxiv-2022-jvfxw

Posted

May 25, 2022

Federico Maria Vivaldi, Alberto Cerchiai, Tommaso Lomonaco, Delio Santalucia, Noemi Poma, Andrea Bonini, Denise Biagini, Pietro Salvo, Bernardo Melai, Carla Fanizza, Fabio Di Francesco

Development of a colorimetric dosimeter for styrene exposure in shipyards

10.26434/chemrxiv-2022-2d6hd

Posted

May 25, 2022

Understanding the formation of polytypes, stacking faults, and grain boundaries during crystallization of FAPbI3 perovskite

Paramvir Ahlawat

10.26434/chemrxiv-2022-hqj6f

Posted

May 25, 2022

Shun Irii, Takuya Ogaki, Hana Miyashita, Kazutaka Nobori, Yoshiki Ozawa, Masaaki Abe, Hiroyasu Sato, Eisuke Ohta, Yasunori Matsui, Hiroshi Ikeda

Remarkable Piezofluorochromism of an Organoboron Complex Containing [2.2]Paracyclophane

10.26434/chemrxiv-2022-n4v0k-v2

Posted

May 25, 2022

Pramod Rai, Kakoli Maji, Sayan K. Jana, Biplab Maji

Intermolecular Dearomative [4+2] Cycloaddition of Naphthalenes via Visible-Light Energy-Transfer-Catalysis

10.26434/chemrxiv-2022-93cks

Posted

May 25, 2022

Yanyu Wu, Gregory D. Sutton, Michael D. S. Halamicek, Xinxin Xing, Jiming Bao, Thomas S. Teets

Cyclometalated Iridium-Coumarin Ratiometric Oxygen Sensors: Improved Signal Resolution and Tunable Dynamic Ranges

10.26434/chemrxiv-2021-ppdtb-v3

Posted

May 25, 2022

Hikaru Nakahara, Junichiro Yamaguchi

Aryl Dance Reaction of Arylheteroles

10.26434/chemrxiv-2022-bl6rx

Posted

May 25, 2022

Julia Soika, Calum McLaughlin, Tomáš Neveselý, Constantin Daniliuc, John Molloy, Ryan Gilmour

Organophotocatalytic N–O Bond Cleavage of Weinreb Amides: Mechanism-Guided Evolution of a PET to ConPET Plat-form

10.26434/chemrxiv-2022-0fz0p

Posted

May 25, 2022

Jing Jin, Nicolas Arbez, James Sahn, Yan Lu, Kathryn Linkens, Timothy Hodges, Anthony Tang, Robyn Wiseman, Stephen Martin, Christopher Ross

Neuroprotective Effects of σ2R/TMEM97 Receptor Modulators in Neuronal Model of Huntington's Disease

10.26434/chemrxiv-2022-l6xtv

Posted

May 25, 2022

Erik Svensson Grape, Antonio J. Chacón, Sara Rojas, Yolanda Pérez, Aleksander Jaworski, Mathias Nero, Michelle Åhlén, Eva Martínez-Ahumada, Mayumi Narongin-Fujikawa, Ilich Ibarra, Ocean Cheung, Christian Baresel, Tom Willhammar, Patricia Horcajada, A. Ken Inge

Efficient removal of aqueous pharmaceutical pollutants by a robust anionic zirconium ellagate framework

10.26434/chemrxiv-2022-h3530

Posted

May 25, 2022

Salma Darwish, Ehab Ghazy, Tino Heimburg, Daniel Herp, Patrik Zeyen, Rabia Salem-Altintas, Johannes Ridinger, Karin Schmidtkunz, Dina Robaa, Frank Erdmann, Matthias Schmidt, Christophe Romier, Manfred Jung, Ina Oehme, Wolfgang Sippl

Design, Synthesis and Biological Characterization of Histone Deacetylase 8 (HDAC8) Proteolysis Targeting Chimeras (PROTACs) with Anti-Neuroblastoma Activity

10.26434/chemrxiv-2022-blb5v-v2

Posted

May 25, 2022

Asato Inoue, Takashi Harada, Shuji Nakanishi, Kazuhide Kamiya

Ultra-high-rate CO2 reduction reactions to multicarbon products with a current density of 1.7 A/cm2 in neutral electrolytes

10.26434/chemrxiv-2022-k123z

Posted

May 25, 2022

Nai-hsuan Hu, Cory Sims, Kathryn Haver, Joseph Furgal

Formation of Nanostructured Silicas through the Fluoride Catalysed Self-Polymerization of Q-type Silsesquioxane Cages

10.26434/chemrxiv-2022-ldblr

Posted

May 25, 2022

Hongliang Duan, Liefeng Ma, Lujing Cao, Yejian Wu, Zhajun Zhan

A novel application of generation model in foreseeing ‘future’ reactions

10.26434/chemrxiv-2022-6lcng

Posted

May 25, 2022

Eva Schmitz, Savvina Leontakianakou, Patrick Adlercreutz, Eva Nordberg Karlsson, Javier Linares-Pastén

Novel Function of CtXyn5A from Acetivibrio thermocellus: Dual Arabinoxylanase and Feruloyl Esterase Activity Occur in the Same Active Site

10.26434/chemrxiv-2022-dt3bb

Posted

May 25, 2022

Christian D. Etnyre, Carlos S. Font, Azxiel Frutos, Emily L. Fung, Cassandra E. Gomez, Ashley G. Gil Cardenas, Alexander P. Lopez, Leticia Martinez, Ruanum H. Razak, Sara M. Rocus, William S. Schjerven, Gregory B Kharas

Synthesis and styrene copolymerization of novel halogen, methyl, methoxy and nitro ring-substituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-p1lf5

Posted

May 26, 2022

Sheng Li, Xinqiao Wang, Yejian Wu, Hongliang Duan, Lan Tang

Generation of novel Diels-Alder reactions using a generative adversarial network

10.26434/chemrxiv-2022-679c4

Posted

May 26, 2022

Subhayan Chakraborty, Shalini Pandey, Arindam Ghosh

Diffusion coefficient measurement inconsistency as a parameter to monitor structural conformational changes in biomolecules

10.26434/chemrxiv-2022-j4h2f

Posted

May 26, 2022

Mark Babin, Martin DeWitt, Jascha Lau, Marissa Weichman, Jongjin Kim, Hongwei Song, Hua Guo, Daniel Neumark

Transition State Spectroscopy of the F + NH3 Reaction

10.26434/chemrxiv-2022-flcwb

Posted

May 26, 2022

Nicholas Corrente, Elizabeth Hinks, Aastha Kasera, Raleigh Gough, Peter Ravikovitch, Alexander Neimark

Modeling Hydrocarbons Adsorption in Amorphous Nanoporous Carbonaceous Materials

10.26434/chemrxiv-2022-fs4kr

Posted

May 26, 2022

Lynden G Nicely, Ruturajsinh M Vala, Dipti B Upadhyay, Joaquina Nogales, Celestine Chi, Sourav Banerjee, Hitendra M Patel

One-Pot Two-Step Catalytic Synthesis of Rationally Designed 6-amino-2-pyridone-3,5-dicarbonitriles Enabling Anti-Cancer Bioactivity

10.26434/chemrxiv-2022-d801x

Posted

May 26, 2022

Serge Ruccolo, Gilmar Brito, Melodie Christensen, Tetsuji Itoh, Keith Mattern, Kevin Stone, Neil Strotman, Alexandra Sun

Electrochemical Recycling of Adenosine Triphosphate in Biocatalytic Reaction Cascades

10.26434/chemrxiv-2022-smm08

Posted

May 26, 2022

Ravindra Weerasooriya, Matthew Drummer Drummer, Brian Thomas Phelan,, Jonathan Gesiorski, Emily Ann Sprague, Lin Chen, Ksenija Glusac

Towards Metal-free Photocatalysis: Photochemical Regeneration of Organic Hydride Donors Using Phenazine-based Photosensitizers

10.26434/chemrxiv-2022-4skxb

Posted

May 26, 2022

Lionel Zoubritzky, François-Xavier Coudert

CrystalNets.jl: Identification of Crystal Topologies

10.26434/chemrxiv-2022-bl6mf-v2

Posted

May 26, 2022

Megan Greaves, Thomas Ronson, Stephen Sproules, David Nelson

On the reactions of aryl and vinyl triflates with [Ni(COD)(dppf)]

10.26434/chemrxiv-2022-g8ng1

Posted

May 26, 2022

Abdulrahman Y. Zamani, Hrant P. Hratchian

Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies

10.26434/chemrxiv-2022-j3hqb-v2

Posted

May 26, 2022

Yoshio Nishimoto, Stefano Battaglia, Roland Lindh

Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods

10.26434/chemrxiv-2022-w1t0g-v2

Posted

May 26, 2022

Indranil Ghosh, Subhayan Chakraborty, Shalini Pandey, Arindam Ghosh

Diagonal free processing of conventional phase sensitive COSY using Filter Diagonalization Method

10.26434/chemrxiv-2022-f2gf6

Posted

May 26, 2022

Molecular Mechanism of Autodissociation in Liquid Water: Density Functional Theory Molecular Dynamics Simulations

Tatsuya Joutsuka

10.26434/chemrxiv-2022-9t6vf-v2

Posted

May 26, 2022

Liam Donnelly, Marie Kobylarski, Jean-Claude Berthet, Thibault Cantat

Zirconium-Catalysed Hydrosilylation of Esters and Depolymerisation of Polyester Plastic Waste

10.26434/chemrxiv-2022-xtzxz

Posted

May 26, 2022

Antonino Scurria, Mario Pagliaro, Giuseppe Pantaleo, Francesco Giordano, Francesco Meneguzzo, Rosaria Ciriminna

CytroCell micronized cellulose enhances the structural and thermal properties of IntegroPectin cross-linked films

10.26434/chemrxiv-2022-dsf0r

Posted

May 26, 2022

Neil Mucha, Rory Waterman

2,6-Bis[[bis(1,1-dimethylethyl)phosphino-κP]methyl]phenyl-κC]chlorohydro(phenylphosphine)iridium

10.26434/chemrxiv-2022-zzfqs

Posted

May 26, 2022

Guillem Loren, Irene Espuny, Alicia Llorente, Craig Donoghue, Xavier Verdaguer, Roger Gomis, Antoni Riera

Design and optimization of Oestrogen Receptor PROTACs based on 4-hydroxytamoxifen

10.26434/chemrxiv-2022-39b7b

Posted

May 26, 2022

Fabian Dankert, Priyanka Gupta, Tim Wellnitz, Wolfgang Baumann, Christian Hering-Junghans

Deoxygenation of chalcogen oxides EO2 (E = S, Se) with phosphaWittig reagents

10.26434/chemrxiv-2022-vgqww

Posted

May 26, 2022

Edward Sisco, Meghan G. Appley, Stephen S. Tennyson, Arun S. Moorthy

Qualitative Analysis of Real Drug Evidence using DART-MS and the Inverted Library Search Algorithm

10.26434/chemrxiv-2022-0gj08

Posted

May 26, 2022

Two Approaches of Measuring Intra-industry Trade

Sourish Dutta

Posted

May 26, 2022

10.33774/coe-2022-ttphh

Education

Parental Influences on Academic Achievement

Posted

May 26, 2022

10.33774/coe-2022-4c65r

Yuming Jiang, Caleb Cranney, Jesse Meyer

Rapid Profiling of 2000 Human Protein Groups with Direct Infusion Shotgun Proteome Analysis (DISPA) + CsoDIAq Software

10.26434/chemrxiv-2022-d2bc9

Posted

May 27, 2022

Vedant Karalkar, Adenike Akinyode, Clay Abraham, Jane Alford

Fabrication of Naphthalimide Chemosensor by Inkjet Printing on Paper for the Detection of Uric Acid in Solution

10.26434/chemrxiv-2022-0k9kk

Posted

May 27, 2022

Alexandra Stuart, Patrick Tapping, Tak Kee, David Huang

Pitfalls of quantifying intersystem crossing rates in singlet-fission chromophore solutions

10.26434/chemrxiv-2022-7jzv6

Posted

May 27, 2022

Arman Garcia, Lev Zakharov, Michael Pluth

Supramolecular Activation of S8 by Cucurbiturils in Water and Mechanism of Reduction to H2S by Thiols: Insights into Biological Sulfane Sulfur Trafficking

10.26434/chemrxiv-2022-k20hq

Posted

May 27, 2022

Lior Monat, Wei Zhang, Alice Jarošíková, Hao Haung, Roy Bernstein, Oded Nir

A circular process for phosphoric acid plant wastewater facilitated by selective electrodialysis

10.26434/chemrxiv-2022-1zj37

Posted

May 27, 2022

Ryo Fukazawa, Kana Oonuma, Risa Maeda, Keiya Uezono, Marie Kato, Hiroyuki Koshino, Masaki Morita, Taeko Miyagi, Mikiko Sodeoka, Go Hirai

3-Exomethylene Sialic Acid Disaccharides as Substrate-Type Mechanism-Based Sialidase Inhibitors

10.26434/chemrxiv-2022-vd8cr

Posted

May 27, 2022

Bojing Zhang, Leon Fischer, Alexey Sanin, Helge Sören Stein

Robotic cell assembly to accelerate battery research

10.26434/chemrxiv-2022-vt2n9

Posted

May 27, 2022

Sophie Anferov, Alexander Filatov, John Anderson

Cobalt-Catalyzed Hydrogenation Reactions Enabled by Ligand-Based Storage of Dihydrogen

10.26434/chemrxiv-2022-t3g9m

Posted

May 27, 2022

Maximilian Palkowitz, Gabriele Laudadio, Simon Kolb, Jin Choi, Martins Oderinde, Tamara Ewing, Philippe Bolduc, TeYu Chen, Hao Zhang, Peter Cheng, Benxiang Zhang, Michael Mandler, Jeremy Richter, Michael Collins, Ryan Schioldager, Murali Dhar, Benjamin Vokits, Yeheng Zhu, Pierre-Georges Echeverria, Michael Poss, Scott Shaw, Sebastian Clementson, Nadia Petersen, Pavel Mykhailiuk, Phil Baran

Overcoming Limitations in Decarboxylative Arylation via Ag-Ni Electrocatalysis

10.26434/chemrxiv-2022-rpnp8

Posted

May 27, 2022

Duvan Gonzalez, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez

Non-bonded force field parameters from MBIS partitioning of the molecular electron density improve CB7 host-guest affinity predictions

10.26434/chemrxiv-2022-4qxd5-v2

Posted

May 27, 2022

Lei Wang, Robert Papoular, Noah Horwitz, Jiaze Xie, Arup Sarkar, Dario Campisi, Norman Zhao, Baorui Cheng, Tengzhou Ma, Alexander Filatov, Laura Gagliardi, John Anderson

Linker Redox Mediated Control of Morphology and Properties in Semiconducting Iron-Semiquinoid Coordination Polymers

10.26434/chemrxiv-2021-1v37x-v2

Posted

May 27, 2022

Duncan Bossion, Wenxiang Ying, Sutirtha Chowdhury, Pengfei Huo

Non-adiabatic Mapping Dynamics in the Phase Space of the SU(N) Lie Group

10.26434/chemrxiv-2022-ntxcl-v2

Posted

May 27, 2022

Raku Shirasawa, Ichiro Takemura, Shinnosuke Hattori, Yuuya Nagata

Semi-automatic scheme for early-stage material search: developing solvent-solubility prediction of tetraphenylporphyrin derivatives securing chemical-space coverage

10.26434/chemrxiv-2022-05rf1

Posted

May 27, 2022

Ryan Claudio, Owen Howard, Stephanie M. Jurkowski, Charlie W. Kriebel, Tuyet Anh H. Le, Anne Leung, Paige E. Sevald, Oscar Rios, Sara M. Rocus, William S. Schjerven, Gregory B. Kharas

Synthesis and styrene copolymerization of novel ring-monosubstituted octyl phenylcyanoacrylates

10.26434/chemrxiv-2022-mpd44

Posted

May 27, 2022

Brandon Frey, Matthew Figgins, Gerard Van Trieste, Raanan Carmieli, David Powers

Iodine–Iodine Cooperation Enables Metal-Free C–N Bond-Forming Electrocatalysis via Isolable Iodanyl Radicals

10.26434/chemrxiv-2022-q01tz

Posted

May 27, 2022

Neumann’s Principle Based Eigenvector Approach for Deriving Non-Vanishing Tensor Elements for Nonlinear Optics

Zishan Wu, Wei Xiong

10.26434/chemrxiv-2022-p3jn9

Posted

May 27, 2022

Jeffrey Kerkovius, Andrea Stegner, Aneta Turlik, Pik Hoi Lam, Kendall Houk, Sarah Reisman

A Pyridine Dearomatization Approach to the Matrine-type Lupin Alkaloids

10.26434/chemrxiv-2022-0v94t

Posted

May 27, 2022

Ajith Mudiyanselage, Sridhar Viamajala, Sasidhar Varanasi, Kana Yamamoto

Cross-Metathesis approach to a,w-Bifunctional Compounds from Methyl Oleate and cis-2-Butene-1,4-diol

10.26434/chemrxiv-2022-5c8x9

Posted

May 27, 2022

Sebastian Emmerling, Johannes Maschita, Bettina V. Lotsch

NO as a Reagent for Topochemical Framework Transformation and Controlled Nitric Oxide Release in Covalent Organic Frameworks

10.26434/chemrxiv-2022-czptr

Posted

May 27, 2022

Adiran Garaizar, Tim Higginbotham, Ignacio Sanchez-Burgos, andres tejedor, Eduardo Sanz, JORGE R. ESPINOSA

Alternating one-phase and two-phase crystallization mechanisms in octahedral patchy colloids

10.26434/chemrxiv-2022-sm80v

Posted

May 27, 2022

Robin D. Allert, Karl D. Briegel, Dominik B. Bucher

Advances in nano- and microscale NMR spectroscopy using diamond quantum sensors

10.26434/chemrxiv-2022-26s1t-v3

Posted

May 27, 2022

Gen Z’s Political Coming of Age During Quarantine in the COVID-19 Pandemic

Ahmad Alarachi

Posted

May 27, 2022

10.33774/apsa-2022-6stx8

Ab Initio Molecular Dynamics Study of Heterogeneity at Amorphous Silica/Water Interface

Tatsuya Joutsuka

10.26434/chemrxiv-2022-nfl1j

Posted

May 30, 2022

Oliver Melling, Marley Samways, Yunhui Ge, David Mobley, Jonathan Essex

Enhanced Grand Canonical Sampling of Occluded Water Sites Using Nonequilibrium Candidate Monte Carlo

10.26434/chemrxiv-2022-7w90m

Posted

May 30, 2022

Aaron Nessler, Okimasa Okada, Mitchell Hermon, Hiroomi Nagata, Michael Schnieders

Progressive Alignment of Crystals: Reproducible and Efficient Assessment of Crystal Structure Similarity

10.26434/chemrxiv-2022-sv30n

Posted

May 30, 2022

Mark Babin, Martin DeWitt, Jascha Lau, Marissa Weichman, Jongjin Kim, Lan Cheng, Daniel Neumark

Photoelectron spectroscopy of cryogenically cooled NiO2¯ via slow photoelectron velocity-map imaging

10.26434/chemrxiv-2022-pvcmg-v2

Posted

May 30, 2022

Jason Weeks, Samantha Lauro, James Burrow, Han Xiao, Joshua Pender, Chris Ellison, Charles Mullins

Camphene-Assisted Fabrication of Free-Standing Lithium-Ion Battery Electrode Composites

10.26434/chemrxiv-2022-57lw3

Posted

May 30, 2022

Yongsong Tian, Mohamed Shehata, Stine Gauger, Carolina Veronesi, Louise Hamborg, Louise Thiesen, Jesper Bruus-Jensen, Johanne Schlieper Royssen, Ulrike Leurs, Anne Sofie Larsen, Jacob Krall, Sara Solbak, Petrine Wellendorph, Bente Frølund

Exploring the NCS-382 Scaffold for CaMKIIα Modulation: Synthesis, Pharmacology, and Biophysical Characterization of Ph-HTBA as a Novel High-Affinity Brain-Penetrant Stabilizer of the CaMKIIα Hub Domain

10.26434/chemrxiv-2022-54d5q

Posted

May 30, 2022

The Problem of Measuring Intra-industry Trade

Sourish Dutta

10.33774/coe-2022-45qt7-v2

Posted

May 30, 2022

Hao Nguyen, Florence Dou, Nayon Park, Shenwei Wu, Harrison Sarsito, Benedicte Diakubama, Helen Larson, Emily Nishiwaki, Micaela Homer, Melanie Cash, Brandi Cossairt

Predicting Indium Phosphide Quantum Dot Properties from Synthetic Procedures Using Machine Learning

10.26434/chemrxiv-2022-b3fgw-v2

Posted

May 30, 2022

XiaoNan Wung, Humin Chen, xiaojing song, di wang

A molecular-locked organic crystal imitating the connection mode of base pairs

10.26434/chemrxiv-2022-7bdb0

Posted

May 30, 2022

David Sprouster, Guiqiu Zheng, Shao-Chun Lee, Daniel Olds, Can Agca, Joanna McFarlane, Y Z, Boris Khaykovich

The molecular structure and phase equilibria of molten fluoride salt with and without dissolved cesium: FLiNaK-CsF (5 mol%)

10.26434/chemrxiv-2022-shntw

Posted

May 30, 2022

J. Marc Whalen, Stephen A. Matlin, Thomas A. Holme, Jaclyn J. Stewart, Peter G. Mahaffy

Transforming the science of transformation toward sustainability: the case of ammonia and reactive nitrogen

10.26434/chemrxiv-2022-nwk6n

Posted

May 30, 2022

The Riemann hypothesis is false

Kubalalika Tatenda

Posted

May 30, 2022

10.33774/coe-2022-vwztz

Arkaprava Banerjee, Mainak Chatterjee, Priyanka De, Kunal Roy

Quantitative Predictions from Chemical Read-Across and Their Confidence Measures

10.26434/chemrxiv-2022-4s53w

Posted

May 30, 2022

Josefine Andersen, Kaushik Nanda, Anna Krylov, Sonia Coriani

Cherry-picking resolvents: Recovering the valence contribution in X-ray two-photon absorption within the core--valence-separated equation-of-motion coupled-cluster response theory

10.26434/chemrxiv-2022-l34t8

Posted

May 30, 2022

Charlie Maier, Nicholas Jackson

Bypassing Backmapping: Coarse-Grained Electronic Property Distributions Using Heteroscedastic Gaussian Processes

10.26434/chemrxiv-2022-16cj5

Posted

May 30, 2022

Chenxi Sui, Jiankun Pu, Ting-Hsuan Chen, Yi-Ting Lai, Yunfei Rao, Xiuqiang Li, Jiawei Liang, Venkatasubramanian Viswanathan, Po-Chun Hsu

Aqueous mid-infrared electrically switchable opaque building envelopes for all-season radiative thermoregulation

10.26434/chemrxiv-2022-vldj6

Posted

May 30, 2022

Subhadeep Banerjee, Kalpak Ghosh, Sandeep K Reddy, Sharma S. R. K. C. Yamijala

Cobalt anti-MXenes as Promising Anode Materials for Sodium-ion Batteries

10.26434/chemrxiv-2022-22434

Posted

May 30, 2022

Maria Chiara di Gregorio, Vivek Singh, Linda J. W. Shimon, Michal Lahav, Milko E. van der Boom

Crystallographic–Morphological Paradoxes in Metal–Organic Frameworks

10.26434/chemrxiv-2022-g34nc

Posted

May 30, 2022

Indrani Roy, Khagesh Kumar, Haifeng Li, John william Freeland, Fanny rodolakis, Jordi Cabana

Activity of metal-fluorine states upon delithiation of disordered rocksalt oxyfluorides.

10.26434/chemrxiv-2022-5pl5p

Posted

May 30, 2022

A theoretical study of the structure and binding energies of dimers of Zn(II)-Porphyrin derivatives

Sule Atahan-Evrenk

10.26434/chemrxiv-2022-cq479

Posted

May 30, 2022

Maximilian Bechtel, Eva Hümmer, Oliver Trapp

Selective phosphorylation of RNA- and DNA-nucleosides under prebiotically plausible conditions

10.26434/chemrxiv-2022-slqwz

Posted

May 30, 2022

Ryu Tomohiro, Kiyoshi Miyata, Masaki Saigo, Yuushi Shimoda, Youichi Tsuchiya, Hajime Nakanotani, Chihaya Adachi, Ken Onda

Solvent-dependent dual emission processes in charge-transfer excited states of phenothiazine-triphenyltriazine conformers

10.26434/chemrxiv-2022-d1qfc

Posted

May 30, 2022

Roman Belli, Victoria Tafuri, Courtney Roberts

Mechanistic Understanding and Metal Tuning as a Strategy for Improving Alkyl–Alkyl Cross-Coupling Catalysis with Early Transition Metals

10.26434/chemrxiv-2022-2l5dw

Posted

May 30, 2022

Computer Science

Quantum Simulation and Dynamics

Rajat Vishwakarma

Posted

May 30, 2022

10.33774/coe-2022-wqszr

Joseph Bell-Tyrer, Paul Hume, Phillip Grant, Margaret Brimble, Daniel Furkert

Direct alpha-Amination of Amides and Lactams Enabled by the (3+2) Vinyl Azide-Enolate Cycloaddition Manifold

10.26434/chemrxiv-2022-cf0c3-v2

Posted

May 30, 2022

Ingo Tischler, Florian Weik, Robert Kaufmann, Michael Kuron, Rudolf Weeber, Christian Holm

A thermalized electrokinetics model including stochastic reactions suitable for multiscale simulations of reaction-advection-diffusion systems

10.26434/chemrxiv-2021-39nhv-v3

Posted

May 30, 2022

Trenton J. Davis, Tarek R. Firzli, Emily A. Higgins Keppler, Matt Richardson, Heather D. Bean

Addressing Missing Data in GC×GC Metabolomics: Identifying Missingness Type and Evaluating the Impact of Imputation Methods on Experimental Replication

10.26434/chemrxiv-2021-v9djt-v3

Posted

May 30, 2022

Qinglu Fan, Mateusz Jan Zuba, Yanxu Zong, Ashok Menon, Anthony T. Pacileo, Louis F.J. Piper, Guangwen Zhou, Hao Liu

Surface reduction stabilizes single-crystalline Ni-rich layered cathode for Li-ion batteries

10.26434/chemrxiv-2022-fplt1

Posted

May 30, 2022

Joseph Bell-Tyrer, Paul Hume, Margaret Brimble, Daniel Furkert

Ene-gamma-lactam synthesis via (3+2) vinyl azide-enolate cycloaddition: Enolate addition to vinyl triazolinone intermediates

10.26434/chemrxiv-2022-dhhj9

Posted

May 30, 2022

Andreas Schneider, Christian Curado, Thomas Lystbaek, Silvia Osuna, Bernhard Hauer

Tailoring the squalene-hopene cyclase for stereoconvergent and efficient cationic cyclization cascades

10.26434/chemrxiv-2022-xwcqj

Posted

May 31, 2022

Michael Land, Goran Bačić, Katherine Robertson, Seán Barry

Thermal Decomposition Mechanisms of Volatile Molybdenum(VI) Bis-Imides

10.26434/chemrxiv-2022-4gs50

Posted

May 31, 2022

Sijin Liu, Xi Zhao, Sufang Shui, Biao Wang, Yingxian Cui, Tairan Yuwen, Suwei Dong, Guoquan Liu

PDTAC: Targeted photodegradation of GPX4 triggers Ferroptosis and potent antitumor immunity

10.26434/chemrxiv-2022-mw2kb

Posted

May 31, 2022

Jack K. Pedersen, Christian M. Clausen, Lars Erik J. Skjegstad, Jan Rossmeisl

A Mean-Field Model for Oxygen Reduction Electrocatalytic Activity on High-Entropy Alloys

10.26434/chemrxiv-2022-2prdx

Posted

May 31, 2022

Zhenghui Wen, Diego Pintossi, Manuel Nuno, Timothy Noel

Membrane-based TBADT recovery: increasing the sustainability of continuous-flow photocatalytic HAT transformations

10.26434/chemrxiv-2022-fdxzn

Posted

May 31, 2022

Cara Gannett, Jaehwan Kim, Dave Tirtariyadi, Phillip Milner, Hector Abruna

Investigation of Ion-Electrode Interactions of Linear Polyimides and Alkali Metal Ions for Next Generation Alternative-Ion Batteries

10.26434/chemrxiv-2022-ns4v4

Posted

May 31, 2022

Elena Chen, Ruth Mandel, Phillip Milner

Evaluating Solvothermal and Mechanochemical Routes towards the Metal–Organic Framework Mg2(m-dobdc)

10.26434/chemrxiv-2022-3vkb5

Posted

May 31, 2022

Elvira Romero, Magnus Johansson, Jared Cartwright, Gideon Grogan, Martin Hayes

Oxalate Oxidase for In Situ H2O2-generation in Unspecific Peroxygenase-Catalysed Drug Oxyfunctionalisations

10.26434/chemrxiv-2022-qqp41

Posted

May 31, 2022

Eric Fell, Diana De Porcellinis, Yan Jing, Valeria Gutierrez-Venegas, Roy Gordon, Sergio Granados-Focil, Michael Aziz

Long-term stability of ferri-/ferrocyanide as an electroactive component for redox flow battery applications: On the origin of apparent capacity fade

10.26434/chemrxiv-2022-zl7l6

Posted

May 31, 2022

Joseph Parr, Clarissa Olivar, Thomas Saal, Ralf Haiges, Michael Inkpen

Pushing steric limits in osmium(IV) tetraaryl complexes

10.26434/chemrxiv-2021-q4375-v3

Posted

May 31, 2022

Joseph Fox, Samuel Scinto, Tyler Reagle

Affinity Bioorthogonal Chemistry (ABC) Tags for Site-selective Conjugation, On-resin Protein-Protein Coupling, and Purification of Protein Conjugates

10.26434/chemrxiv-2022-qsqj9

Posted

May 31, 2022

Zeyu Shao, Shijie He, Lili Hou, Yuchao Wang, Cong Tian, Xiaoxue Liu, Yuru Zhou, Mianzhu Hao, Caihua Lin

Dynamic Accumulation of the Quaternary Shale Biogas in Sanhu Area of the Qaidam Basin, China

10.26434/chemrxiv-2022-l5q6k

Posted

May 31, 2022

Zhichao Chen, Tara I. Yacovitch, Conner Daube, Scott C. Herndon, Darcy Wilson, Stacie Enoch, David T. Allen

Reconciling methane emission measurements for offshore oil and gas platforms with detailed emission inventories: Accounting for emission intermittency

10.26434/chemrxiv-2022-dfjvv

Posted

May 31, 2022

Yoshiaki Nishibayashi, Yuya Ashida, Takuro Mizushima, Kazuya Arashiba, Akihito Egi, Hiromasa Tanaka, Kazunari Yoshizawa

Catalytic production of ammonia from dinitrogen employing molybdenum complexes bearing N-heterocyclic carbene-based PCP-type pincer ligands

10.26434/chemrxiv-2022-jp6hz

Posted

May 31, 2022

Fuzhan Rahmanian, Monika Vogler, Christian Wölke, Peng Yan, Martin Winter, Isidora Cekic-Laskovic, Helge Sören Stein

One-shot active learning for globally optimal battery electrolyte conductivity

10.26434/chemrxiv-2022-1z8gn

Posted

May 31, 2022

Kai Liu, Alex W. P. Blokhuis, Chris van Ewijk, Armin Kiani, Juntian Wu, Wouter H. Roos, Sijbren Otto

Light-Driven Ecological-Evolutionary Dynamics in a Synthetic Replicator System

10.26434/chemrxiv-2022-f2lsd

Posted

May 31, 2022

ELEONORA CARA, Philipp Hönicke, Yves Kayser, Burkhard Beckhoff, Petr Klapetek, Federico Ferrarese Lupi, Luca Boarino

Reporting SERS enhancement factor: molecular surface coverage standards by grazing-incidence X-ray fluorescence.

10.26434/chemrxiv-2022-8l2rc

Posted

May 31, 2022

Jack Mewhirter, Danielle McLaughlin, Brian Calfano

Manifesting Symbolic Representation through Collaborative Policymaking

Posted

May 31, 2022

10.33774/apsa-2022-xdd4x

Wesley M. Dose, Weiqun Li, Israel Temprano, Christopher A. O'Keefe, B. Layla Mehdi, Michael F. L. De Volder, Clare P. Grey

Onset potential for electrolyte oxidation and Ni-rich cathode degradation in lithium-ion batteries

10.26434/chemrxiv-2022-xxtl8

Posted

May 31, 2022

Ignacio Bernabe Virseda, Shiraz Ahmed Siddiqui, Alexander Prado-Roller, Michael Eisterer, Hidetsugu Shiozawa

A novel molecular assembly of cobalt-sulfite coordination polymer and melamine: a manifestation of magnetic anisotropy

10.26434/chemrxiv-2022-dgrrl

Posted

May 31, 2022

Project Citizen Preliminary Report Year One

Diana Owen