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2023
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Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Jie Pan, Chong Wang, Jing Zhong, Hongkun Li, Zhengtao Xu, Jian Lu, Yang Yang LI
Posted
May 02, 2022
10.26434/chemrxiv-2022-t149s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: William Feeney, Arun Moorthy, Edward Sisco
Posted
May 02, 2022
10.26434/chemrxiv-2022-brnzv
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Claire Empel, Sripati Jana, Łukasz Ciszewski, Katarzyna Zawada, Chao Pei, Dorota Gryko, Rene M. Koenigs
Posted
May 02, 2022
10.26434/chemrxiv-2022-2pmzq
 
Category: Catalysis
,
Review
, Title:

Strategic Enzymatic Transformations in Modern Natural Product Synthesis

, Authors: Felix Kaspar, Anett Schallmey
Posted
May 02, 2022
10.26434/chemrxiv-2022-nvjkx
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 02, 2022
10.26434/chemrxiv-2021-stf76-v2
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Neuromorphic liquids, colloids, and gels: a review

, Authors: Noushin Raeisi Kheirabadi, Alessandro Chiolerio, Konrad Szacilowski, Andrew Adamatzky
Posted
May 02, 2022
10.26434/chemrxiv-2022-03xzs
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Conditional 𝛽-VAE for De Novo Molecular Generation

, Authors: Ryan Richards, Austen Groener
Posted
May 02, 2022
10.26434/chemrxiv-2022-g3gvz
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: David Barsoum, Viraj Kirinda, Boyeong Kang, Julia Kalow
Posted
May 02, 2022
10.26434/chemrxiv-2021-lwk72-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Alexei Kramarenko, Alperen Uslu, Deniz Etit, Fernanda Neira DAngelo
Posted
May 02, 2022
10.26434/chemrxiv-2022-bs2tt
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Soft drug-inhibitors for the epigenetic targets Lysine-Specific Demethylase 1 (LSD1) and Histone Deacetylases (HDACs)

, Authors: Johannes Seitz, Marina Auth, Pavlos Tzortzoglou, Mirjam Hau, Johannes Schulz-Fincke, Dominica Willmann, Eric Metzger, Roland Schüle, Manfred Jung
Posted
May 02, 2022
10.26434/chemrxiv-2022-n11dq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Heavy-Atom Quantum Tunnelling in Spin Crossovers of Nitrenes

, Authors: Eric R. Heller, Jeremy O. Richardson
Posted
May 04, 2022
10.26434/chemrxiv-2022-2gcgx
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Simon B. H. Karnbrock, Christopher Golz, Ricardo A. Mata, Manuel Alcarazo
Posted
May 04, 2022
10.26434/chemrxiv-2022-17trc
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 04, 2022
10.26434/chemrxiv-2022-fjvn2
 
Category: Polymer Science
,
Working Paper
, Title:

Molecular Signatures of the Glass Transition in Polymers

, Authors: Tianyi Jin, Connor Coley, Alfredo Alexander-Katz
Posted
May 04, 2022
10.26434/chemrxiv-2022-w83bw
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Roger Machín Rivera, Nikolas Burton, Luke Call, Marshall Tomat, Vincent Lindsay
Posted
May 04, 2022
10.26434/chemrxiv-2022-l60sc
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Qizhang Jia, B. Jill Venton, Kateri H. DuBay
Posted
May 04, 2022
10.26434/chemrxiv-2022-xhr1q
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Masato Hisada, Daiki Shimizu, Kenji Matsuda
Posted
May 04, 2022
10.26434/chemrxiv-2022-cnpr2
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Audrey Reeves, Amanda Bischoff, Brice Yates, Daniel Brauer, Anne Baranger
Posted
May 04, 2022
10.26434/chemrxiv-2022-15948
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multi-Task Deep Neural Networks for Ames Mutagenicity Prediction

, Authors: María Jimena Martínez, María Virginia Sabando, Axel J. Soto, Carlos Roca, Carlos Requena-Triguero, Nuria E. Campillo, Juan A. Páez, Ignacio Ponzoni
Posted
May 04, 2022
10.26434/chemrxiv-2022-852tf
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Dynamic community detection decouples hierarchical timescale behavior of complex chemical systems

, Authors: Neda Zarayeneh, Nitesh Kumar, Ananth Kalyanaraman, Aurora Clark
Posted
May 04, 2022
10.26434/chemrxiv-2022-3gmnp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Masato Suzuki, Koki Kamiya
Posted
May 04, 2022
10.26434/chemrxiv-2022-5mjrb
 
Category: Materials Science
,
Working Paper
, Title:

Conductive SWCNT/PDMS bottlebrush elastomers for ultrasoft electronics

, Authors: Pengfei Xu, Shaojia Wang, Angela Lin, Hyun-Kee Min, Zhanfeng Zhou, Xi Huang, Helen Tran, Xinyu Liu
Posted
May 04, 2022
10.26434/chemrxiv-2022-n6mp5
 
Category: Organic Chemistry
,
Working Paper
, Title:

A Highly Stereoselective Claisen-Sakurai Approach to Densely Functionalized Cyclopentenols

, Authors: Matthew Cook, Ksenia Stankevich
Posted
May 04, 2022
10.26434/chemrxiv-2022-t2lkm
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Vanita Vanita, Aamir Iqbal Waidha, Sandeep Yadav, Joerg J. Schneider, Oliver Clemens
Posted
May 04, 2022
10.26434/chemrxiv-2022-t31zg
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Rosaria Ciriminna, Mina Ghahremani, Fahimeh Varmaghani, Babak Karimi, Mario Pagliaro
Posted
May 04, 2022
10.26434/chemrxiv-2022-sl1mp
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Leo Sahaya Daphne Antony, Gianluca Grimaldi, Lukas Helmbrecht, Arno van der Weijden, Imme Schuringa, Juliane Borchert, Bruno Ehrler, Willem L. Noorduin, Esther Alarcon-Llado
Posted
May 04, 2022
10.26434/chemrxiv-2022-djp7h
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

An [FeIII8] molecular oxyhydroxide

, Authors: Euan Brechin, Daniel Cutler, Marco Coletta, Mukesh Singh, Angelos Canaj, Laura McCormick, Simon Coles, Jürgen Schnack
Posted
May 04, 2022
10.26434/chemrxiv-2022-bqwk3
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Satyajit Mandal, Varadharajan Srinivasan
Posted
May 04, 2022
10.26434/chemrxiv-2022-qxsm5
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Rounak Nath, Rabindranath Manna, Ankan Paul
Posted
May 04, 2022
10.26434/chemrxiv-2022-g93hr
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Yoel Negrín-Montecelo, Charlène Brissaud, Jean-Yves Piquemal, Alexander O. Govorov, Miguel A. Correa-Duarte, Lucas V. Besteiro, Miguel Comesana-Hermo
Posted
May 04, 2022
10.26434/chemrxiv-2022-h8fwt
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Megan Willis, Kevin Wilson
Posted
May 04, 2022
10.26434/chemrxiv-2022-k2snf
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Briana Capistran, Edward Sisco
Posted
May 04, 2022
10.26434/chemrxiv-2022-qs19c
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 04, 2022
10.26434/chemrxiv-2021-9fpln-v5
 
Category: Catalysis
,
Working Paper
, Title:

Biocatalytic Carbene Transfer Using Diazirines

, Authors: Nicholas Porter, Emma Danelius, Tamir Gonen, Frances Arnold
Posted
May 04, 2022
10.26434/chemrxiv-2022-9v4j1
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Steven Fried, Chu Zheng, Yuezhi Mao, Thomas Markland, Steven Boxer
Posted
May 04, 2022
10.26434/chemrxiv-2022-f01l4
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Xun-Shen Liu, Zhiqiong Tang, Zhikun Zhang, Lei Zhao, Lu Liu
Posted
May 04, 2022
10.26434/chemrxiv-2022-1k4nt
 
Category: Catalysis
,
Working Paper
, Title:

Solvent Dependence on Cooperative Vibrational Strong Coupling and Cavity Catalysis

, Authors: Jaibir Singh, Jyoti Lather, Jino GEORGE
Posted
May 04, 2022
10.26434/chemrxiv-2022-vmwn0
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Trevor Binford, Grace Mapstone, Israel Temprano, Alexander Forse
Posted
May 04, 2022
10.26434/chemrxiv-2022-1c73h-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Activation of Alkyl Chlorides Enabled by Zirconocene and Photoredox Catalysis

, Authors: Toshimasa Okita, Kazuhiro Aida, Keisuke Tanaka, Eisuke Ota, Junichiro Yamaguchi
Posted
May 04, 2022
10.26434/chemrxiv-2022-5n811
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Beihong Ji, Yuhui Wu, Elena N Thomas, Jocelyn N Edwards, Xibing He, Junmei Wang
Posted
May 04, 2022
10.26434/chemrxiv-2022-bckn8
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Linker-dependent folding rationalizes PROTAC cell permeability

, Authors: Vasanthanathan Poongavanam, Yoseph Atilaw, Stephan Siegel, Anja Giese, Lutz Lehmann, Daniel Meibom, Mate Erdelyi, Jan Kihlberg
Posted
May 04, 2022
10.26434/chemrxiv-2022-2gg11
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Bertrand Neyhouse, Jonathan Lee, Fikile Brushett
Posted
May 04, 2022
10.26434/chemrxiv-2022-p2ljr
 
Category: Catalysis
,
Working Paper
, Title:

Active states during the reduction of CO2 by an MoS2 electrocatalyst

, Authors: Khagesh Kumar, Sasawat Jamnuch, Leily Majidi, Saurabh Misal, Alireza Ahmadiparidari, Michael Dato, George Sterbinsky, Tianpin Wu, Amin Salehi-Khojin, Tod Pascal, Jordi Cabana
Posted
May 04, 2022
10.26434/chemrxiv-2022-zpl7n
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Zhihao Cui, Xing'an Dong, Sung Gu Cho, Weidong Dai, Fan Dong, Anne C. Co
Posted
May 04, 2022
10.26434/chemrxiv-2022-bmhx1
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Diletta Morelli Venturi, Maria Sole Notari, Roberto Bondi, Edoardo Mosconi, Waldemar Kaiser, Giorgio Mercuri, Giuliano Giambastiani, Andrea Rossin, Marco Taddei, Ferdinando Costantino
Posted
May 04, 2022
10.26434/chemrxiv-2022-vprhs
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Cody Bernard Beek, Lars Killian, Martin Lutz, Markus Weingarth, Arun Asundi, Ritimukta Sarangi, Robertus J. M. Klein Gebbink, Daniël Laurens Broere
Posted
May 04, 2022
10.26434/chemrxiv-2022-b8hnr
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Jiahao Zhu, Lili Wang, Zheng Duan
Posted
May 04, 2022
10.26434/chemrxiv-2022-vkm6h
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Anil Incel, Sudhirkumar Shinde, Ignacio A. Diez, Maria M. Stollenwerk, Ole N. Jensen, Börje Sellergren
Posted
May 04, 2022
10.26434/chemrxiv-2022-bzkrq
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: RABIH O. AL-KAYSI, Raghad Almuzarie, Imadul Islam, Christopher J. Bardeen
Posted
May 05, 2022
10.26434/chemrxiv-2022-mggxf
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Ekin Daplan, Umberto Terranova, Luca Turin
Posted
May 05, 2022
10.26434/chemrxiv-2022-kt9v3-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 05, 2022
10.26434/chemrxiv-2022-6dlsg
 
Category: Catalysis
,
Working Paper
, Title:

Thioester Mediated Biocatalytic Amide Bond Synthesis with In Situ Thiol Recycling

, Authors: 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
Posted
May 05, 2022
10.26434/chemrxiv-2022-sqnl1-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Marcin Witkowski, Agata Królikowska, Janusz Cukras, Wojciech Dzwolak
Posted
May 05, 2022
10.26434/chemrxiv-2022-ql9f8
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Helmut Coelfen, Rose Rosenberg, Dirk Haffke, Simon Stemplinger, Thomas Zemb, Dominik Horinek
Posted
May 05, 2022
10.26434/chemrxiv-2022-mpgk2
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

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

, Authors: Sorin-Cristian Vladescu, Maria Gonzalez Agurto, Connor Myant, Michael Boehm, Stefan Baier, Gleb Yakubov, Guy Carpenter, Tom Reddyhoff
Posted
May 05, 2022
10.26434/chemrxiv-2022-hjg68
 
Category: Catalysis
,
Working Paper
, Title:

An Asymmetric sp3–sp3 Cross-Electrophile Coupling Using Biocatalysis

, Authors: Haigen Fu, Jingzhe Cao, Tianzhang Qiao, Yuyin Qi, Simon Charnock, Samuel Garfinkle, Todd Hyster
Posted
May 05, 2022
10.26434/chemrxiv-2022-38pd0
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Hani Nasser Abdelhamid, Ahmed R Abdellah, Abu-Bakr AAM El-Adasy, Ahmed A Atalla, Kamal I Ali
Posted
May 05, 2022
10.26434/chemrxiv-2022-jhv7t
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Douglas Barlow, Fenner Colson
Posted
May 05, 2022
10.26434/chemrxiv-2022-zlxws
 
Category: Nanoscience
,
Working Paper
, Title:

Direct imaging of the alternating disordered and crystalline structure of cellulose fibrils via super-resolution fluorescence microscopy

, Authors: Mouhanad Babi, Anthony Palermo, Tiffany Abitbol, Ayodele Fatona, Victoria Jarvis, Akanksha Nayak, Emily Cranston, Jose Moran-Mirabal
Posted
May 05, 2022
10.26434/chemrxiv-2022-0jqng
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Tomoki Ito, Kazuho Daicho, Shuji Fujisawa, Tsuguyuki Saito, Kayoko Kobayashi
Posted
May 05, 2022
10.26434/chemrxiv-2022-8pc03
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Peter J. Gawne, Sara M. A. Pinto, Karin M. Nielsen, George P. Keeling, Mariette M. Pereira, Rafael T. M. de Rosales
Posted
May 05, 2022
10.26434/chemrxiv-2021-v8wm5-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Elena Plaza-Mayoral, Inês Jordão Pereira, Kim Nicole Dalby, Kim Degn Jensen, Ib Chorkendorff, Hanne Falsig, Paula Sebastián-Pascual, María Escudero-Escribano
Posted
May 05, 2022
10.26434/chemrxiv-2022-br3z6-v3
 
Category: Physical Chemistry
,
Working Paper
, Title:

Controlled microfluidic droplet acoustoinjection on one chip

, Authors: Christoph Frey, Jacqueline A. De Lora, Timotheus Jahnke, Yuanzhen Wang, Sebastian Weber, Ilia Platzman, Joachim P. Spatz
Posted
May 05, 2022
10.26434/chemrxiv-2022-j66dm
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Shea Martin, Gil Repa, Robert Hamburger, Craig Pointer, Kaytlin Ward, Trong-Nhan Pham, Maxwell Martin, Joel Rosenthal, Lisa Fredin, Elizabeth Young
Posted
May 05, 2022
10.26434/chemrxiv-2022-25r49
 
Category: Physical Chemistry
,
Working Paper
, Title:

A Kinetic Model for Predicting Trace Gas Uptake and Reaction

, Authors: Kevin Wilson, Alexander Prophet, Megan Willis
Posted
May 05, 2022
10.26434/chemrxiv-2022-m88b6
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Miquel Solà, Jordi Poater, Francesc Teixidor, Clara Viñas
Posted
May 05, 2022
10.26434/chemrxiv-2022-b7vj8-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Heteromultivalency enables enhanced detection of nucleic acid mutations

, Authors: Brendan Deal, Rong Ma, Hiroaki Ogasawara, James Kindt, Khalid Salaita
Posted
May 05, 2022
10.26434/chemrxiv-2022-m25t1
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Kate Marshall, Matthew Cook
Posted
May 05, 2022
10.26434/chemrxiv-2022-0mk48
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Hyein Hwang, Vandana Tiwari, Hong-Guang Duan, Simon F. Bittmann, Friedjof Tellkamp, Ajay Jha, R. J. Dwayne Miller
Posted
May 05, 2022
10.26434/chemrxiv-2022-w7tlg
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

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

, Authors: Caitilín McManus, Simon Aldridge
Posted
May 05, 2022
10.26434/chemrxiv-2022-90lb7
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Guenter Jeromin, Eugen Huber
Posted
May 05, 2022
10.26434/chemrxiv-2022-hthz6
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Yipeng Zhang, He Lou, Wei Zhang, Mingfeng Wang
Posted
May 05, 2022
10.26434/chemrxiv-2022-n1zb4-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Review
, Title:

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

, Authors: vittorio saggiomo
Posted
May 05, 2022
10.26434/chemrxiv-2022-fh28b-v2
 
Category: Catalysis
,
Review
, Title:

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

, Authors: Hani Nasser Abdelhamid
Posted
May 05, 2022
10.26434/chemrxiv-2022-k23gz
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 06, 2022
10.26434/chemrxiv-2022-q4h2z
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Mehrdad Ghasabehi, Ali Jabbary, Mehrzad Shams
Posted
May 06, 2022
10.26434/chemrxiv-2022-sd8r8-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Megan Bryden, Francis Millward, Tomas Matulaitis, Dongyang Chen, Marco Villa, Andrea Fermi, Sultan Cetin, Paola Ceroni, Eli Zysman-Colman
Posted
May 06, 2022
10.26434/chemrxiv-2022-n4pvq
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Angel Fernandez Blanco, Lorenzo A. Mariano, Lucia Piñeiro-López, Jose Antonio Real, Jose Sanchez Costa, Roberta Poloni, Jose Alberto Rodríguez-Velamazán
Posted
May 06, 2022
10.26434/chemrxiv-2022-qfvhx
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

Dimensionless parameters and numbers controlling PFAS transport in unsaturated porous media

, Authors: Wentao Jiao, Xiaoxing Li, Mingxiu Zhan, Rui Wu, Yongping Shan, Chenchen Zhang, Yongguang Yin, John Giesy
Posted
May 06, 2022
10.26434/chemrxiv-2022-05mbp-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Sudarshan Vijay, Georg Kastlunger, Joseph A Gauthier, Anjli Patel, Karen Chan
Posted
May 06, 2022
10.26434/chemrxiv-2022-lm0f7
 
Category: Physical Chemistry
,
Working Paper
, Title:

Adsorption Free Energy Predicts Amyloid Protein Nucleation Rates

, Authors: Zenon Toprakcioglu, Ayaka Kamada, Thomas Michaels, Mengqi Xie, Johannes Krausser, Jiapeng Wei, Andela Saric, Michele Vendruscolo, Tuomas Knowles
Posted
May 06, 2022
10.26434/chemrxiv-2022-tjrtf
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Hediyeh Zamani, Tsung-Hsing Chiang, Kaylie R. Klotz, Annie J. Hsu, Mathew M. Maye
Posted
May 06, 2022
10.26434/chemrxiv-2022-pm4zp
 
Category: Organometallic Chemistry
,
Working Paper
, Title:

Cyclooctatetraenide-Based Single-Ion Magnets Featuring Bulky Cyclopentadienyl Ligand

, Authors: Maciej Damian Korzyński, Moritz Bernhardt, Vladyslav Romankov, Jan Dreiser, Guy Matmon, Fabrice Pointillart, Boris Le Guennic, Olivier Cador, Christophe Copéret
Posted
May 06, 2022
10.26434/chemrxiv-2022-js6j0
 
Category: Organic Chemistry
,
Working Paper
, Title:

Vaping Cannabinoid Acetates Leads to Ketene Formation

, Authors: Robert Strongin, Kaelas Munger, Robert Jensen
Posted
May 06, 2022
10.26434/chemrxiv-2022-v379b-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Liang Cheng, Xiao-Yang Jin, Zu-Rui Huang, Da-Li Han, Li-Jun Xie, Li Liu
Posted
May 06, 2022
10.26434/chemrxiv-2022-4sdvl
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Lavleen Mader, John Hayward, Lisa Porter, John Trant
Posted
May 06, 2022
10.26434/chemrxiv-2022-zsk82
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Arturo Sauza-de la Vega, Riddhish Pandharkar, Gautam D. Stroscio, Arup Sarkar, Donald G. Truhlar, Laura Gagliardi
Posted
May 06, 2022
10.26434/chemrxiv-2022-ls796
 
Category: Catalysis
,
Working Paper
, Title:

Nitrile, Imine and Amide Reduction Using Tropylium Catalyst

, Authors: Son Hoai Doan, Thanh Vinh Nguyen
Posted
May 06, 2022
10.26434/chemrxiv-2022-83rhp
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Jumpei Maki, Asami Oshimura, Chihiro Tsukano, Ryo Yanagita, Yutaka Saito, Yasubumi Sakakibara, Kazuhiro Irie
Posted
May 06, 2022
10.26434/chemrxiv-2022-fnqnj
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Sarah N. Hancock, Nattawut Yuntawattana, Sara M. Valdez, Quentin Michaudel
Posted
May 06, 2022
10.26434/chemrxiv-2022-xn8dq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Ciarán J. Rogers, Olivia Hardwick, Thomas A. Corry, Felix Rummel, David Collison, Alice M. Bowen, Patrick J. O'Malley
Posted
May 06, 2022
10.26434/chemrxiv-2022-9t3vx
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Tao Wang, Joydip De, Sen Wu, Abhishek Kumar Gupta, Eli Zysman-Colman
Posted
May 06, 2022
10.26434/chemrxiv-2022-9kzrg
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Rui Zhang, Babak Mahjour, Tim Cernak
Posted
May 09, 2022
10.26434/chemrxiv-2022-917k5
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Boda Yu, Sadahito Naka, Haruka Aoki, Koichiro Kato, Tsuyohiko Fujigaya, Tomohiro Shiraki
Posted
May 09, 2022
10.26434/chemrxiv-2022-3hspc
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Andrea Crovetto, Danny Kojda, Feng Yi, Karen N. Heinselman, David A. LaVan, Klaus Habicht, Thomas Unold, Andriy Zakutayev
Posted
May 09, 2022
10.26434/chemrxiv-2022-dr12s
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Natalie Sims, Elizabeth Holton, Edward Archer, Merelize Botes, Gideon Wolfaardt, Barbara Kasprzyk-Hordern
Posted
May 09, 2022
10.26434/chemrxiv-2022-cx0xm
 
Category: Materials Chemistry
,
Working Paper
, Title:

Mechanochemical synthesis of inverse vulcanized polymers

, Authors: Peiyao Yan, Wei Zhao, Fiona McBride, Diana Cai, Joseph Dale, Veronica Hanna, Tom Hasell
Posted
May 09, 2022
10.26434/chemrxiv-2022-j603q-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

Carbodiimide-induced formation of transient polyether cages

, Authors: Mohammad Mosharraf Hossain, Isuru M. Jayalath, Renuka Baral, C. Scott Hartley
Posted
May 09, 2022
10.26434/chemrxiv-2022-m6ngp
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Extension of Natural Reaction Orbital Approach to Multiconfigurational Wavefunctions

, Authors: Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu
Posted
May 09, 2022
10.26434/chemrxiv-2022-gl6hq
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Luke Warrensford, Amanda Pittman, Fiona Kearns, Jordan Hale, Kira Astronskas, Steven Austin, Ryan Young, Louise Allcock, Sarah Dietrick, Bill Baker, Henry Lee Woodcock
Posted
May 09, 2022
10.26434/chemrxiv-2022-3zrrl
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Jeremy Koelmel, Paul Stelben, David Godri, Jiarong Qi, Carrie McDonough, David Dukes, Juan Aristizabal-Henao, John Bowden, Sandi Sternberg, Emma Rennie, Krystal Godri Pollitt
Posted
May 09, 2022
10.26434/chemrxiv-2022-p5l50
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Haoqing Wu, Ulrich Bierbach
Posted
May 09, 2022
10.26434/chemrxiv-2022-191l3
 
Category: Materials Science
,
Working Paper
, Title:

Charge Transfer in Metallocene Intercalated Transition Metal Dichalcogenides

, Authors: Ding-Yuan Kuo, Peter Rice, Simone Raugei, Brandi Cossairt
Posted
May 09, 2022
10.26434/chemrxiv-2022-tvhsr
 
Category: Energy
,
Review
, Title:

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

, Authors: Sterling Baird
Posted
May 09, 2022
10.26434/chemrxiv-2022-s9gq1
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Sterling Baird
Posted
May 09, 2022
10.26434/chemrxiv-2022-93bbn
 
Category: Materials Science
,
Working Paper
, Title:

Highly stretchable ionically crosslinked acrylate elastomers based on polyelectrolyte complexes

, Authors: Hongyi Cai, Zhongtong Wang, Yuval Vidavsky, Meredith N. Silberstein
Posted
May 09, 2022
10.26434/chemrxiv-2022-3nvt6
 
Category: Organic Chemistry
,
Working Paper
, Title:

Polymer-Bound Halogen Bonding Organocatalysis

, Authors: Raffaella Papagna, Dana Kutzinski, Stefan Huber
Posted
May 09, 2022
10.26434/chemrxiv-2022-1gjxb
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

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

, Authors: Diego del Alamo, Jens Meiler, Hassane Mchaourab
Posted
May 09, 2022
10.26434/chemrxiv-2022-nk6h3
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Sri Kasi Matta, Cheng Tang, Anthony O'Mullane, Aijun Du, Salvy P Russo
Posted
May 09, 2022
10.26434/chemrxiv-2022-7kxdc-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Sarath C. Gowd, Deepak Kumar, Richen Lin, Karthik Rajendran
Posted
May 09, 2022
10.26434/chemrxiv-2022-ncbb2-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: William Ndugire, Dang Truong, N.G. Hasitha Raviranga, Jingzhe Lao, Olof Ramstrom, Mingdi Yan
Posted
May 09, 2022
10.26434/chemrxiv-2022-cvfkx-v2
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Takaya Ogawa, Yoko Imamura, Masaki Yoshida, Keiichi N. Ishihara, Ryuichi Fukuhara, Maisa'a W. Shammout, Mohammad R. Shatanawi, Eiji Yamasue
Posted
May 09, 2022
10.26434/chemrxiv-2022-2fh88
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Prabhat Prakash, Birane Fall, Jordan Aguirre, Parameswara Rao Chinnam, Sumanth Chereddy, Dmitriy Dikin, Arun Venkatnathan, Stephanie L. Wunder, Michael J. Zdilla
Posted
May 10, 2022
10.26434/chemrxiv-2021-n0d4x-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 10, 2022
10.26434/chemrxiv-2022-clqmd
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

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

, Authors: Alice Roche, Nathalie Mejean Perrot, Thierry Thomas-Danguin
Posted
May 10, 2022
10.26434/chemrxiv-2022-lxdk2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Riley Hickman, Jurgis Ruža, Loïc Roch, Hermann Tribukait, Alberto García-Durán
Posted
May 10, 2022
10.26434/chemrxiv-2022-jt4sm
 
Category: Analytical Chemistry
,
Working Paper
, Title:

Effect of lipophilicity in oxyanions responsive Eu(III) complexes

, Authors: Laura Grenier, Lea G Nielsen, Thomas Just Sørensen
Posted
May 10, 2022
10.26434/chemrxiv-2022-476ct
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Evgeniia Khairullina, Karolis Ratautas, Maxim Panov, Vladimir Andriianov, Sarunas Mickus, Alina Manshina, Gediminas Račiukaitis, Ilya Tumkin
Posted
May 10, 2022
10.26434/chemrxiv-2022-c0b4t
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Hery Mitsutake, Gustavo Henrique Rodrigues da Silva, Eneida de Paula, Márcia Cristina Breitkreitz
Posted
May 10, 2022
10.26434/chemrxiv-2022-5xrlm
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Nanthini Rajendran, Kiruthigadevi Kamaraj, Saranya Janakiraman, Mary Saral A, Pierre. H. Dixneuf, Charles Beromeo Bheeter
Posted
May 10, 2022
10.26434/chemrxiv-2022-7mtgp-v2
 
Category: Materials Science
,
Working Paper
, Title:

Exploration of NaSICON Frameworks as Calcium-ion Battery Electrodes

, Authors: Dereje Bekele Tekliye, Ankit Kumar, Xie Weihang, Thelakkattu Devassy Mercy, Pieremanuele Canepa, Gopalakrishnan Sai Gautam
Posted
May 10, 2022
10.26434/chemrxiv-2022-srdq9
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Thomas Magauer, Alexander Rode, Klaus Wurst
Posted
May 10, 2022
10.26434/chemrxiv-2022-svqft
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Lingmei Ni, Charlotte Gallenkamp, Stephan Wagner, Eckhard Bill, Vera Krewald, Ulrike I. Kramm
Posted
May 10, 2022
10.26434/chemrxiv-2022-td60c
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Visualization of Electron Density Changes Along Chemical Reaction Pathways

, Authors: Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth Nicholas, Robert Cichewicz, Zhibo Yang, Yihan Shao
Posted
May 10, 2022
10.26434/chemrxiv-2022-tfqnn
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Conformational energy benchmark for longer n-alkane chains

, Authors: Sebastian Ehlert, Stefan Grimme, Andreas Hansen
Posted
May 10, 2022
10.26434/chemrxiv-2022-cfqhh-v2
 
Category: Catalysis
,
Working Paper
, Title:

A Comparative Mechanistic Analysis of Palladium- and Nickel-Catalyzed α,β-Dehydrogenation of Carbonyls via Organozinc Intermediates

, Authors: Timothy Newhouse, Alexandra Bodnar, Suzanne Szewczyk, Yang Sun, Yifeng Chen, Anson Huang
Posted
May 10, 2022
10.26434/chemrxiv-2022-0t55g
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Gustavo M. Hobold, Kyeong-Ho Kim, Betar M. Gallant
Posted
May 10, 2022
10.26434/chemrxiv-2022-j04d3
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Amruta Karbelkar, Rachel Ahlmark, Gang Fan, Victoria Yang, Ariel Furst
Posted
May 10, 2022
10.26434/chemrxiv-2022-bt457
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Oseweuba Okoro, Lei Nie, Daria Podstawczyk, Amin Shavandi
Posted
May 10, 2022
10.26434/chemrxiv-2022-gl832
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Navneet Bung, Sowmya Ramaswamy Krishnan, Arijit Roy
Posted
May 10, 2022
10.26434/chemrxiv-2022-s9l6x-v3
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: O. Quinn Carvalho, Rylee Marks, Hoan K.K. Nguyen, Molly E. Vitale-Sullivan, Selena C. Martinez, Liney Arnadottir, Kelsey A. Stoerzinger
Posted
May 10, 2022
10.26434/chemrxiv-2022-2mnkx
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Y2Ti2O5S2 – a promising n-type oxysulphide for thermoelectric applications

, Authors: Katarina Brlec, Kieran B. Spooner, Jonathan M. Skelton, David O. Scanlon
Posted
May 10, 2022
10.26434/chemrxiv-2022-zk09d
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Vikranth Thaltiri, Shanmugapriya V, Yadagiri Thigulla, Pradeepta Panda
Posted
May 10, 2022
10.26434/chemrxiv-2022-q841n
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Akiko Fujimura, Hisashi Ishida, Tamiko Nozaki, Yuto Azumaya, Tadashi Ishiguro, Tomoya Kujirai, Hitoshi Kurumizaka, Hidetoshi Kono, Kenzo Yamatsugu, Shigehiro Kawashima, Motomu Kanai
Posted
May 11, 2022
10.26434/chemrxiv-2022-xt610
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accelerated Solid Phase Glycan Synthesis ASGS

, Authors: Yasmeen Bakhatan, Israel Alshanski, Chieh-Kai Chan, Wei-Chih Lo, Po-Wei Lu, Pin-Hsuan Liao, Cheng-Chung Wang, Mattan Hurevich
Posted
May 11, 2022
10.26434/chemrxiv-2022-fd1hj
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Tarek Scheele, Tim Neudecker
Posted
May 11, 2022
10.26434/chemrxiv-2022-db090-v2
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: Victor Salvado, Marc Dolatkhani, Etienne Grau, Thomas Vidil, Henri Cramail
Posted
May 11, 2022
10.26434/chemrxiv-2022-m5fv2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

MoBioTools: A Toolkit to Setup QM/MM Calculations

, Authors: 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
Posted
May 11, 2022
10.26434/chemrxiv-2022-cncp2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Jeroen Koopman, Stefan Grimme
Posted
May 11, 2022
10.26434/chemrxiv-2022-w5260
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Mudong Feng, Michael Gilson, Germano Heinzelmann
Posted
May 11, 2022
10.26434/chemrxiv-2022-mg7hm
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Eric Sidler, Patrick Zwick, Charlotte Kress, Ksenia Reznikova, Olaf Fuhr, Dieter Fenske, Marcel Mayor
Posted
May 11, 2022
10.26434/chemrxiv-2022-79ct4-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Lorenzo Malavasi, Rossella Chiara, Marta Morana, Benedetta Albini, Pietro Galinetto, Annamaria Petrozza, Giulia Folpini, Andrea Olivati, Laura Chelazzi, Samuele Ciattini, Elvira Fantechi
Posted
May 11, 2022
10.26434/chemrxiv-2022-llgw3
 
Category: Materials Chemistry
,
Working Paper
, Title:

Novel superhard tetragonal BCN from crystal chemistry and first principles

, Authors: Samir F. Matar, Vladimir L. Solozhenko
Posted
May 11, 2022
10.26434/chemrxiv-2022-qf1xl
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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)

, Authors: surajit maity, Jarupula Ramesh
Posted
May 11, 2022
10.26434/chemrxiv-2022-v2nhx
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Suiyang Liao, Lixia Wei, Arthur Boucheza, Francesco Stellacci
Posted
May 11, 2022
10.26434/chemrxiv-2022-d0f7d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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.

, Authors: Felipe Bravo-Moraga, Mauricio Bedoya Tabares, Ariela Vergara-Jaque, Jans Alzate-Morales
Posted
May 11, 2022
10.26434/chemrxiv-2022-fw0x5
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Double-Lariat Caged Morpholino Oligonucleotides for Optical Gene Silencing

, Authors: Sankha Pattanayak, Alexander Deiters, James Chen
Posted
May 11, 2022
10.26434/chemrxiv-2022-z6shp
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 12, 2022
10.26434/chemrxiv-2022-208k9
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 12, 2022
10.26434/chemrxiv-2022-bjcfb-v3
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 12, 2022
10.26434/chemrxiv-2021-37shs-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Rajat Kumar Jha, Ekampreet Singh, Rameez Jabeer Khan, Ankit Kumar, Monika Jain, Jayaraman Muthukumaran, Amit Kumar Singh
Posted
May 12, 2022
10.26434/chemrxiv-2022-46m44
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Jacob Bestwick, David Jones, Helen Jones, Panagiotis Kalomenopoulos, Rafal Szabla, Andrew Lawrence
Posted
May 12, 2022
10.26434/chemrxiv-2022-2x0b1
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Yi Zhuang, Nikhil Thota, Stephen Quirk, Rigoberto Hernandez
Posted
May 12, 2022
10.26434/chemrxiv-2022-513pb
 
Category: Agriculture and Food Chemistry
,
Review
, Title:

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

, Authors: Leticia Dobler, Gabriela Coelho Breda, Patricia Maria Rocha, Wilza Kímilly Vital de Paiva, Everaldo Silvino dos Santos, Ricardo Rodrigues de Oliveira
Posted
May 12, 2022
10.26434/chemrxiv-2022-0x7vd-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Conrad Hübler
Posted
May 12, 2022
10.26434/chemrxiv-2022-llbft
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Chloe M. Taylor, Michael C. Breadmore, Nathan L. Kilah
Posted
May 12, 2022
10.26434/chemrxiv-2022-qjkjn-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 12, 2022
10.26434/chemrxiv-2022-zdrw5-v2
 
Category: Organic Chemistry
,
Working Paper
, Title:

A chemical catalyst enabling histone acylation with endogenous Acyl-CoA

, Authors: Misuzu Habazaki, Shinsuke Mizumoto, Hidetoshi Kajino, Tomoya Kujirai, Hitoshi Kurumizaka, Shigehiro Kawashima, Kenzo Yamatsugu, Motomu Kanai
Posted
May 12, 2022
10.26434/chemrxiv-2022-zxn90
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Matteo Tiecco, Antonio Grillo, Edoardo Mosconi, Waldemar Kaiser, Tiziana Del Giacco, Raimondo Germani
Posted
May 12, 2022
10.26434/chemrxiv-2022-k8jwb-v2
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Advanced materials engineering in historical gypsum plaster formulations

, Authors: Moslem Mishmastnehi, Alexander Van Driessche, Glen Smales, Alicia Moya, Tomasz Stawski
Posted
May 12, 2022
10.26434/chemrxiv-2022-5d45c
 
Category: Materials Science
,
Working Paper
, Title:

Conformal and superconformal chemical vapor deposition of silicon carbide coatings

, Authors: Jing-Jia Huang, Christian Militzer, Charles Wijayawardhana, Urban Forsberg, Henrik Pedersen
Posted
May 12, 2022
10.26434/chemrxiv-2022-np6qv
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 12, 2022
10.26434/chemrxiv-2022-ql1ws
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Atsushi Tahara, Aska Mori, Jun-ichiro Hayashi, Shinji Kudo
Posted
May 12, 2022
10.26434/chemrxiv-2022-6r93n
 
Category: Theoretical and Computational Chemistry
,
Review
, Title:

Chemical Multiverse: An Expanded View of Chemical Space

, Authors: José L. Medina-Franco, Ana L. Chávez-Hernández, Edgar López-López, Fernanda I. Saldívar-González
Posted
May 13, 2022
10.26434/chemrxiv-2022-3h0ls
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Edward Archer, Elizabeth Holton, James Fidal, Barbara Kasprzyk-Hordern, Alno Carstens, Ludwig Brocker, Thomas Kjeldsen, Gideon Wolfaardt
Posted
May 13, 2022
10.26434/chemrxiv-2022-5gk0z
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Iro Konstantina Ventouri, Sharene Veelders, Marta Passamonti, Patrick Endres, Regina Roemling, Peter J. Schoenmakers, Govert W. Somsen, Rob Haselberg, Andrea F.G. Gargano
Posted
May 13, 2022
10.26434/chemrxiv-2022-pgvsc
 
Category: Energy
,
Working Paper
, Title:

Fluoro-Organosulfur Catholytes to Boost Lithium Primary Battery Energy

, Authors: Haining Gao, Alejandro Sevilla, Gustavo Hobold, Aaron Melemed, Rui Guo, Simon Jones, Betar Gallant
Posted
May 13, 2022
10.26434/chemrxiv-2022-l4bpp
 
Category: Materials Chemistry
,
Working Paper
, Title:

The origin of delayed polymorphism in molecular crystals under mechanochemical conditions

, Authors: Kevin Linberg, Paulina Szymoniak, Andreas Schonhals, Franziska Emmerling, Adam Michalchuk
Posted
May 13, 2022
10.26434/chemrxiv-2022-04jdf
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

Magnetic order in a metal thiocyanate perovskite analogue

, Authors: Matthew Cliffe, Oscar Fabelo, Laura Cañadillas Delgado
Posted
May 13, 2022
10.26434/chemrxiv-2022-1hf23
 
Category: Materials Science
,
Working Paper
, Title:

Untethered unidirectionally crawling gels driven by an asymmetry in contact forces

, Authors: Aishwarya Pantula, Bibekananda Datta, Yupin Shi, Margaret Wang, Jiayu LIu, Siming Deng, Noah Cowan, Thao Nguyen, David Gracias
Posted
May 13, 2022
10.26434/chemrxiv-2022-7j4pd
 
Category: Polymer Science
,
Working Paper
, Title:

Polymer-Induced Biofilms for Enhanced Biocatalysis

, Authors: Pavan Adoni, Andrey Romanyuk, Tim Overton, Paco Fernandez-Trillo
Posted
May 13, 2022
10.26434/chemrxiv-2022-gh1x3-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

Hydrazide-Linked Covalent Organic Frameworks for Water Harvesting

, Authors: Ha Nguyen, Cornelius Gropp, Nikita Hanikel, Anna Möckel, Alicia Lund, Omar Yaghi
Posted
May 13, 2022
10.26434/chemrxiv-2022-2swtc-v3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Iulia Brumboiu, Thomas Fransson
Posted
May 13, 2022
10.26434/chemrxiv-2022-hnshj-v2
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Jiahao Zhang, Haiyue Peng, Zi'an Chen, Guorui Li, Jing Huang
Posted
May 13, 2022
10.26434/chemrxiv-2022-9cw47-v2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 13, 2022
10.26434/chemrxiv-2022-b4j5n
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Sabrina Kräh, Iris Kachel, Oliver Trapp
Posted
May 13, 2022
10.26434/chemrxiv-2022-7lcpl
 
Category: Materials Chemistry
,
Working Paper
, Title:

Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization

, Authors: Adam Barnett, John Karnes, Jibao Lu, Dale Major, James Oakdale, Kyle Grew, Joshua McClure, Valeria Molinero
Posted
May 13, 2022
10.26434/chemrxiv-2022-z9n00
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Junyi Gong, Ziwei Deng, Huilin Xie, Zheng Zhao, Ben Zhong Tang
Posted
May 16, 2022
10.26434/chemrxiv-2022-r4bfq-v4
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

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)

, Authors: Brahmaiah Pendyala, Ankit Patras
Posted
May 16, 2022
10.26434/chemrxiv-2022-jsb0h-v3
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 16, 2022
10.26434/chemrxiv-2022-6lr3q
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

ELECTRON TRANSFER NETWORKS

, Authors: Harry Gray
Posted
May 16, 2022
10.26434/chemrxiv-2022-1574d
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Neural Scaling of Deep Chemical Models

, Authors: Nathan Frey, Ryan Soklaski, Simon Axelrod, Siddharth Samsi, Rafael Gomez-Bombarelli, Connor Coley, Vijay Gadepally
Posted
May 16, 2022
10.26434/chemrxiv-2022-3s512
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Venkateswara Rao Kode, David Stuckenberg, Erick Went, Owen Erickson, Ethan Plumer
Posted
May 16, 2022
10.26434/chemrxiv-2022-sdjdg
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Ali Yaghoubian, Gregory Hodgson, Marc Adler, Stefania Impellizzeri
Posted
May 16, 2022
10.26434/chemrxiv-2022-3f333
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Multireference Study of Optically Addressable Vanadium-based Molecular Qubit Candidates

, Authors: Teffanie Goh, Riddhish Pandharkar, Laura Gagliardi
Posted
May 16, 2022
10.26434/chemrxiv-2022-59f1v
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Hideaki Takano, Hitomi Katsuyama, Hiroki Hayashi, Wataru Kanna, Yu Harabuchi, Satoshi Maeda, Tsuyoshi Mita
Posted
May 16, 2022
10.26434/chemrxiv-2022-r4kkz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Functional Output Regression for Machine Learning in Materials Science

, Authors: Megumi Iwayama, Stephen Wu, Chang Liu, Ryo Yoshida
Posted
May 16, 2022
10.26434/chemrxiv-2022-vbnnh
 
Category: Catalysis
,
Review
, Title:

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

, Authors: Nora Zimmerli, Christoph R. Müller, Paula Abdala
Posted
May 16, 2022
10.26434/chemrxiv-2022-0j830
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Katherine Levey, Martin Edwards, Henry White, Julie Macpherson
Posted
May 16, 2022
10.26434/chemrxiv-2022-65l6j
 
Category: Organic Chemistry
,
Working Paper
, Title:

Accessing Unusual Reactivity through Chelation-Promoted Bond Weakening

, Authors: Robert Flowers, Nicholas Boekell, Caroline Bartulovich, Sandeepan Maity
Posted
May 16, 2022
10.26434/chemrxiv-2022-d9s6p
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Samuel Newman-Stonebraker, Jason Wang, Philip Jeffrey, Abigail Doyle
Posted
May 16, 2022
10.26434/chemrxiv-2022-ck2ll
 
Category: Nanoscience
,
Working Paper
, Title:

Dynamics and biomedical application of novel superparamagnetic helical nanorobots

, Authors: Suvra S. Laha, Debayan Dasgupta, Reshma V. R., Ramray Bhat, Deepak K. Saini, Ambarish Ghosh
Posted
May 16, 2022
10.26434/chemrxiv-2022-zcvlg
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Shachar Fite, Alexandra Wahab, Eno Paenurk, Zeev Gross, Renana Gershoni-Poranne
Posted
May 16, 2022
10.26434/chemrxiv-2022-6dd6n
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: VUSLAT B. JUSKA, GRAEME D. MAXWELL, ALAN O'RIORDAN
Posted
May 16, 2022
10.26434/chemrxiv-2022-pfkrb
 
Category: Analytical Chemistry
,
Review
, Title:

Electrochemical Impedance Spectroscopy (EIS) Based Label-Free Immunosensors

, Authors: Caoimhe Robinson, VUSLAT B. JUSKA, Alan O'Riordan
Posted
May 16, 2022
10.26434/chemrxiv-2022-67s7p
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Wenjun Yang, Manuela Weber, Ivan Chernyshov, Evgeny Pidko, Georgy Filonenko
Posted
May 17, 2022
10.26434/chemrxiv-2022-b2rln
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Diganta Sarkar, Riley Hooper, Abhoy Karmakar, Amit Bhattacharya, Arkadii Pominov, Victor Terskikh, Vladimir Michaelis
Posted
May 17, 2022
10.26434/chemrxiv-2021-v0d1j-v2
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Gemechis Degaga, Amanda Studinger, Loredana Valenzano-Slough
Posted
May 17, 2022
10.26434/chemrxiv-2022-1zrjl
 
Category: Materials Science
,
Working Paper
, Title:

Hexagonal Structure Enhancing Damping Efficiency Inspired by Tree Frogs

, Authors: Yanwen Li, Decai Li
Posted
May 17, 2022
10.26434/chemrxiv-2022-m1brm
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Zhen-Feng Cai, Timon Käser, Naresh Kumar, Renato Zenobi
Posted
May 17, 2022
10.26434/chemrxiv-2022-zwqd1
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Cody Cockreham, Vitaliy Goncharov, Ellis Hammond-Pereira, Margaret Reece, Andrew Strzelecki, Wenqian Xu, Steven Saunders, Hongwu Xu, Xiaofeng Guo, Di Wu
Posted
May 17, 2022
10.26434/chemrxiv-2022-p547w
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Iker Ortiz de Luzuriaga, Ángel Sánchez-González, Wojciech Synoradzki, Xabier López, Adrià Gil
Posted
May 17, 2022
10.26434/chemrxiv-2022-3z3jr
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Andreas Heilmann, Matthew Roy, Agamemnon Crumpton, Liam Griffin, Jamie Hicks, Jose Goicoechea, Simon Aldridge
Posted
May 17, 2022
10.26434/chemrxiv-2022-rv7h5
 
Category: Materials Chemistry
,
Working Paper
, Title:

Constructive Quantum Interference in Isolated Armchair Graphene Nanoribbons?

, Authors: Aristides Zdetsis
Posted
May 17, 2022
10.26434/chemrxiv-2022-864v0
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Object approach to the organic molecule representation

, Authors: Yehor Malets
Posted
May 17, 2022
10.26434/chemrxiv-2022-x31zw-v2
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Enrico Falcone, Alessandra Ritacca, Sonja Hager, Bertrand Vileno, Youssef El Khoury, Petra Hellwig, Christian R. Kowol, Petra Heffeter, Emilia Sicilia, Peter Faller
Posted
May 17, 2022
10.26434/chemrxiv-2022-c4zb6-v2
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Jamie W. Gittins, Chloe J. Balhatchet, Simon M. Fairclough, Alexander C. Forse
Posted
May 17, 2022
10.26434/chemrxiv-2022-m32fb-v2
 
Category: Physical Chemistry
,
Working Paper
, Title:

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

, Authors: Emanuele Penocchio, Giulio Ragazzon
Posted
May 17, 2022
10.26434/chemrxiv-2022-g8wxk
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

Reversible photocontrol of dopaminergic transmission in wild-type animals

, Authors: 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
Posted
May 17, 2022
10.26434/chemrxiv-2022-8jlxp
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Kristian Gubsch, Rosalee Bence, Lawson Glasby, Peyman Z. Moghadam
Posted
May 18, 2022
10.26434/chemrxiv-2022-41t70
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Xian-Hu Zha, Xiufang Ma, Jing-Ting Luo, Chen Fu
Posted
May 18, 2022
10.26434/chemrxiv-2022-56qj6
 
Category: Agriculture and Food Chemistry
,
Working Paper
, Title:

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

, Authors: Anjali Kurup, Ankit Patras, Rishipal Bansode, Brahmaiah Pendyala, Ramasamy Ravi, Matthew Vergne
Posted
May 18, 2022
10.26434/chemrxiv-2022-ttpst
 
Category: Energy
,
Working Paper
, Title:

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

, Authors: Xiu-Liang Lv, Patrick Sullivan, Hui-Chun Fu, XuanXin Hu, Honghao Liu, Song Jin, Wenjie Li, Dawei Feng
Posted
May 18, 2022
10.26434/chemrxiv-2022-kzzn4
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: 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
Posted
May 18, 2022
10.26434/chemrxiv-2022-xg6nz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Best practices in constant pH MD simulations: accuracy and sampling

, Authors: Pavel Buslaev, Noora Aho, Anton Jansen, Paul Bauer, Berk Hess, Gerrit Groenhof
Posted
May 18, 2022
10.26434/chemrxiv-2022-c6lg2
 
Category: Catalysis
,
Working Paper
, Title:

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

, Authors: Katarzyna Orłowska, Joao Victor Santiago, Piotr Krajewski, Irena Deperasińska, Katarzyna Zawada, Wojciech Chaładaj, Dorota Gryko
Posted
May 18, 2022
10.26434/chemrxiv-2022-skbjz
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Nicolas Merle, Tarnuma Tabassum, Susannah Scott, Alessandro Motta, Kai Szeto, Mostafa Taoufik, Régis Gauvin, Laurent Delevoye
Posted
May 18, 2022
10.26434/chemrxiv-2022-mghvd
 
Category: Nanoscience
,
Working Paper
, Title:

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

, Authors: Haytham Hussein, Georgia Wood, Daniel Houghton, Marc Walker, Yisong Han, Pei Zhao, Richard Beanland, Julie Macpherson
Posted
May 18, 2022
10.26434/chemrxiv-2022-bdp3p
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Bruce Lockett-Walters, Simon Thuillier, Emmanuel Baudouin, Bastien Nay
Posted
May 18, 2022
10.26434/chemrxiv-2022-68n6r-v2
 
Category: Biological and Medicinal Chemistry
,
Review
, Title:

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

, Authors: Ulrich Luecking
Posted
May 18, 2022
10.26434/chemrxiv-2022-g58r5
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Jules Schleinitz, Maxime Langevin, Yanis Smail, Benjamin Wehnert, Laurence Grimaud, Rodolphe Vuilleumier
Posted
May 18, 2022
10.26434/chemrxiv-2022-t6435-v2
 
Category: Analytical Chemistry
,
Working Paper
, Title:

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

, Authors: Marcin Szymon Filipiak, Maria Wróblewska, Mohit Suranglikar, Lutz Stratmann, Brendan Heery
Posted
May 18, 2022
10.26434/chemrxiv-2022-lv0k6
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Nathan Gesmundo, Kevin Dykstra, James Douthwaite, Babak Mahjour, Ron Ferguson, Spencer Dreher, Berengere Sauvagnat, Josep Sauri, Tim Cernak
Posted
May 18, 2022
10.26434/chemrxiv-2022-x6msn
 
Category: Earth, Space, and Environmental Chemistry
,
Working Paper
, Title:

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

, Authors: Wessam Neweshy, Dolors Planas, Elisabeth Tellier, Rémi Marsac, Marie Demers, Raoul-Marie Couture
Posted
May 18, 2022
10.26434/chemrxiv-2022-3n2t2
 
Category: Polymer Science
,
Working Paper
, Title:

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

, Authors: suiying ye, Nastaran Meftahi, Igor Lyskov, tian tian, Sudhir Kumar, Andrew Christofferson, David Winkler, Chih-​Jen Shih, Salvy Russo, Jean-Christophe Leroux, Yinyin Bao
Posted
May 18, 2022
10.26434/chemrxiv-2022-jf798
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Shadrack Barnabas, Timo Böhme, Stephen Boyer, Matthias Irmer, Christoph Ruttkies, Ian Wetherbee, Todor Kondic, Emma Schymanski, Lutz Weber
Posted
May 19, 2022
10.26434/chemrxiv-2022-nmnnd-v3
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

Supply chain readiness for widespread deployment of carbon capture and storage

, Authors: Mai Bui, David Danaci
Posted
May 19, 2022
10.26434/chemrxiv-2022-1lmh5
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Junfei Zhang, Yueqi Li, Xinbo Zhou
Posted
May 19, 2022
10.26434/chemrxiv-2022-blkmp
 
Category: Biological and Medicinal Chemistry
,
Working Paper
, Title:

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

, Authors: Saurav Chatterjee, Arnab Chowdhury, Sheetanshu Saproo, Nitesh Mani, Srivatsava Naidu, Anupam Bandyopadhyay
Posted
May 19, 2022
10.26434/chemrxiv-2022-83xg5
 
Category: Inorganic Chemistry
,
Working Paper
, Title:

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

, Authors: Hudson A. Bicalho, Felix Saraci, Jose de J. Velazquez-Garcia, Hatem M. Titi, Ashlee J. Howarth
Posted
May 19, 2022
10.26434/chemrxiv-2022-sv6zf
 
Category: Earth, Space, and Environmental Chemistry
,
Review
, Title:

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

, Authors: Mosarrat Samiha Kabir, Renzun Zhao, Lifeng Zhang, Hong Wang, Stephanie Luster-Teasley
Posted
May 19, 2022
10.26434/chemrxiv-2022-kpjr3
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

Folding Coarse-Grained Oligomer Models with PyRosetta

, Authors: Theodore L. Fobe, Christopher C. Walker, Garrett A. Meek, Michael R. Shirts
Posted
May 19, 2022
10.26434/chemrxiv-2022-wpn9c-v2
 
Category: Chemical Education
,
Working Paper
, Title:

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

, Authors: Alexei Goun, Ksenija Glusac
Posted
May 19, 2022
10.26434/chemrxiv-2022-k6pgj
 
Category: Materials Chemistry
,
Working Paper
, Title:

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

, Authors: Brigitte Kriebisch, Christine Kriebisch, Alexander Bergmann, Caren Wanzke, Marta Tena-Solsona, Job Boekhoven
Posted
May 19, 2022
10.26434/chemrxiv-2022-bx7cp
 
Category: Catalysis
,
Review
, Title:

Light empowers contra-thermodynamic stereochemical editing

, Authors: Peng-Zi Wang, Wen-Jing Xiao, Jia-Rong Chen
Posted
May 19, 2022
10.26434/chemrxiv-2022-g7sql
 
Category: Theoretical and Computational Chemistry
,
Working Paper
, Title:

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

, Authors: Zisheng Zhang, Ziyang Wei, Philippe Sautet, Anastassia N Alexandrova
Posted
May 19, 2022
10.26434/chemrxiv-2022-bwx53
 
Category: Materials Science
,
Working Paper
, Title:

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

, Authors: Hafiz Zeeshan Wadood, Aruliah Rajasekar, Ameeq Farooq, Kashif Mairaj Deen
Posted
May 19, 2022
10.26434/chemrxiv-2022-tq7p9-v2
 
Category: Materials Science
,
Working Paper
, Title:

High-dimensional neural network potential for liquid electrolyte simulations

, Authors: Steven Dajnowicz, Garvit Agarwal, James Stevenson, Leif Jacobson, Farhad Ramezanghorbani, Karl Leswing, Richard Friesner, Mathew Halls, Robert Abel
Posted
May 19, 2022
10.26434/chemrxiv-2022-95tcr
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

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

, Authors: Hassan Azzan, Ashwin Kumar Rajagopalan, Anouk L'Hermitte, Ronny Pini, Camille Petit
Posted
May 19, 2022
10.26434/chemrxiv-2022-bdbc0
 
Category: Organic Chemistry
,
Working Paper
, Title:

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

, Authors: Sharath Chandra Mallojjala, Victor Nyagilo, Stephanie Corio, Jennifer Hirschi
Posted
May 19, 2022
10.26434/chemrxiv-2022-5h2bq
 
Category: Chemical Engineering and Industrial Chemistry
,
Working Paper
, Title:

DNA-based immobilization for improved electrochemical carbon dioxide reduction

, Authors: Gang Fan, Nathan Corbin, Thomas Gill, Amruta Karbelkar, Ariel Furst
Posted
May 19, 2022
10.26434/chemrxiv-2022-qll2k
 
Category: Nanoscience
,
Working Paper
, Title:

Constitutionally selective dynamic covalent nanoparticle assembly

, Authors: Nicolas Marro, Rongtian Suo, Aaron B. Naden, Euan R. Kay
Posted
May 19, 2022