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Materials Science

Working Paper

High-throughput Calculation of Atomic Planar Density for Compounds

Sterling Baird, Taylor Sparks

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-l9rp7

Biological and Medicinal Chemistry

Working Paper

Papyrus - A large scale curated dataset aimed at bioactivity predictions

Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Ad P. IJzerman, Bob van de Water, Gerard J. P. van Westen

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-1rxhk

Materials Science

Working Paper

Immobilized cellulose nanospheres in lateral flow immunoassay enable rapid nucleocapsid antigen-based diagnosis of SARS-CoV-2 from salivary samples

Katariina Solin, Marco Beaumont, Maryam Borghei, Hannes Orelma, Pascal Mertens, Orlando J. Rojas

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-726hl

Analytical Chemistry

Working Paper

Programmable cell-free transcriptional switches for antibodies detection

Aitor Patiño Diaz, Sara Bracaglia, Simona Ranallo, Tania Patiño, Alessandro Porchetta, Francesco Ricci

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-swkv7

Biological and Medicinal Chemistry

Working Paper

Aptamers for Detection and Diagnostics (ADD): Can mobile systems linked to biosensors support molecular diagnostics of SARS-CoV-2? Should molecular medicine explore multiple alternatives as adjuvants to or replacement for traditional and non-traditional vaccines?

Shoumen Datta

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-l393t-v36

Catalysis

Working Paper

Designer Compartment for Artificial Metalloenzymes through Controlled Liquid-Liquid Phase Separation

Tong Wu, Xianhui Chen, Guopu Huang, Yingjiao Deng, Anming Yang, Xinxin Feng, Yugang Bai

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-b6098

Inorganic Chemistry

Working Paper

Pt(II)-Coordinated Tricomponent Self-Assemblies of Tetrapyridyl Porphyrin and Dicarboxylate Ligands: Are They 3D Prisms or 2D Bow Ties?

Paola Benavides, Monica A. Gordillo, Ashok Yadav, M. Andrey Joaqui-Joaqui, Sourav Saha

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-snlvq-v3

Theoretical and Computational Chemistry

Working Paper

Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

David Mahlberg, Sung Sakong, Axel Gross

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-shxvw

Theoretical and Computational Chemistry

Working Paper

Selective solvent conditions influence sequence development and supramolecular assembly in step-growth copolymerization

Ryan Hamblin, Nhu Nguyen, Kateri DuBay

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-38dt8

Biological and Medicinal Chemistry

Working Paper

Use of Marine biotoxins to modulate the tyrosine kinase domain of the human epidermal growth factor receptor

Charli Deepak Arulanandam, Ramesh Dharmara, Prathiviraj Ragothaman, Samuel Gnana Prakash Vincent

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-t9878

Catalysis

Working Paper

Regiocontrolled Allylic Functionalization of Internal Alkene via Selenium-pi-Acid Catalysis Guided by Boron Substitution

Wang Honggen, Ling Yang, Yuan Liu, Wen-Xin Fan, Dong-Hang Tan, Qingjiang Li

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-0lw7k

Theoretical and Computational Chemistry

Working Paper

Hydrophobic association and solvation of neopentane in Urea, TMAO and Urea-TMAO solution

Timir Hajari, Mayank Dixit, Hari O. S. Yadav

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-d4pf8

Materials Chemistry

Working Paper

Probing a Local Viscosity Change at the Nematic-Isotropic Liquid Crystal Phase Transition by a Ratiometric Flapping Fluorophore

Ryo Kimura, Hidetsugu Kitakado, Takuya Yamakado, Hiroyuki Yoshida, Shohei Saito

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-s599c

Polymer Science

Working Paper

Molecular Alignment of a Meta-Aramid on Carbon Nanotubes by In-Situ Interfacial Polymerization.

Cécile Chazot, Behzad Damirchi, Adri van Duin, John Hart

Posted

Nov 01, 2021

10.26434/chemrxiv-2021-jjwfv-v2

Physical Chemistry

Working Paper

Freeze-Float System for High-throughput Measurement of Ice Nucleation

Yuki Kamijo, Ratmir Derda

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-19l62

Inorganic Chemistry

Working Paper

Iron Complexes of a Proton-Responsive SCS Pincer Ligand with Sensitive Electronic Structure

Kazimer Skubi, Reagan Hooper, Brandon Mercado, Melissa Bollmeyer, Samantha MacMillan, Kyle Lancaster, Patrick Holland

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-6qjz6

Nanoscience

Working Paper

Albumin nanoparticles loaded with hemin as peroxidase mimics for immunoassay

Pavel Khramtsov, Maria Bochkova, Valeria Timganova, Dmitriy Kiselkov, Svetlana Zamorina, Mikhail Rayev

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-pnbt0

Materials Chemistry

Working Paper

On-chip Direct Laser Writing of PAN-based Carbon Supercapacitor Electrodes

Andreas Hoffmann, Pablo Jiménez-Calvo, Volker Strauss, Alexander Kühne

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-z4811

Materials Science

Working Paper

Environment-dependent Emission Tuning in the Multicolor Nitrogen-doped Carbon Quantum Dots

Dineshkumar Sengottuvelu, Abdul Kalam Shaik, Satish Mishra, Mahsa Abbaszadeh, Nathan Hammer, Santanu Kundu

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-sgmp1

Polymer Science

Working Paper

Star-Polymer-DNA Gels Showing Highly Predictable and Tunable Mechanical Responses

Masashi Ohira, Takuya Katashima, Mitsuru Naito, Daisuke Aoki, Yusuke Yoshikawa, Hiroki Iwase, Shinichi Takata, Kanjiro Miyata, Ung-il Chung, Takamasa Sakai, Mitsuhiro Shibayama, Xiang Li

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-pdgdb

Polymer Science

Working Paper

Mechanochemical Ring-Opening Metathesis Polymerization: Development, Scope, and Mechano-Only Copolymer Synthesis

Gue Seon Lee, Hyo Won Lee, Hyun Sub Lee, Taeyang Do, Jean-Louis Do, Jeewoo Lim, Tomislav Friščić, Jeung Gon Kim

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-jh72b

Biological and Medicinal Chemistry

Working Paper

Cation-responsive and photocleavable hydrogels from non-canonical amphiphilic DNA nanostructures

Giacomo Fabrini, Aisling Minard, Ryan A. Brady, Marco Di Antonio, Lorenzo Di Michele

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-kxwg0-v2

Physical Chemistry

Working Paper

How to Characterize Amorphous Shapes: The Tale of a Reverse Micelle

Christopher Gale, Mortaza Derakhshani-Molayousefi, Nancy E. Levinger

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-bx0wg

Materials Chemistry

Working Paper

A Computational Descriptor Analysis on Excited State Behaviours of a Series of TADF and Non-TADF Compounds

Pelin Ulukan, Ekin Esme Bas, Rengin Busra Ozek, Cansu Dal Kaynak, Antonio Monari, Viktorya Aviyente, Saron Catak

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-vq9dd

Biological and Medicinal Chemistry

Working Paper

Generative AI Design and Exploration of Nucleoside Analogs

Damien Dablain, Geoffrey Siwo, Nitesh Chawla

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-l5pr9

Theoretical and Computational Chemistry

Working Paper

Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy

Chandler Greenwell, Jan Rezac, Gregory Beran

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-jdv3c

Energy

Working Paper

Quantitative spatiotemporal mapping of thermal runaway propagation rates in lithium-ion cells using cross-correlated Gabor filtering

Anand N. P. Radhakrishnan, Mark Buckwell, Martin Pham, Donal Finegan, Alexander Rack, Gareth Hinds, Dan Brett, Paul Shearing

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-jpp7l

Materials Chemistry

Working Paper

Controlled sequential assembly of metal-organic polyhedra into colloidal gels with high chemical complexity

Min Ying Tsang, Shun Tokuda, Po-Chun Han, Zaoming Wang, Alexandre Legrand, Marina Kawano, Masahiko Tsujimoto, Yuki Ikeno, Kenji Urayama, Kevin C.-W. Wu, Shuhei Furukawa

Posted

Nov 02, 2021

10.26434/chemrxiv-2021-6dhhs

Organic Chemistry

Working Paper

Control and Monitoring of Temperature in 3D-Printed Circular Disk Reactors for Continuous Flow Photochemistry using Raspberry Pi Based Software

Lee Walmsley, Stephen Hilton, Emilie Sellier, Matthew Penny, Daniel Maddox

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-cxs25

Biological and Medicinal Chemistry

Working Paper

Native mass spectrometry guided screening identifies hit fragments for HOP-HSP90 PPI inhibition

Clinton Veale, Michaelone Vaaltyn, Maria Mateos-Jimenez, Ronel Müller, C. Logan Mackay, Adrienne Edkins, David Clarke

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-12k7s

Physical Chemistry

Working Paper

Phosphorescence Enables Identification of Electronic State for Acridinium Salt in Solutions

Xiaolong Zhang, Jiajun Du, Fan Liao, Hao Su, Xuepeng Zhang, Guoqing Zhang

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-c19nw

Analytical Chemistry

Working Paper

Naive Bayes classification model for isotopologue detection in LC-HRMS data

Denice van Herwerden, Jake O'Brien, Phil Choi, Kevin Thomas, Peter Schoenmakers, Saer Samanipour

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-v7v6g

Analytical Chemistry

Working Paper

Paper Spray Ionisation Ion Mobility Mass Spectrometry of Sebum Classifies Biomarker Classes for the Diagnosis of Parkinson’s Disease

Depanjan Sarkar, Eleanor Sinclair, Sze Hway Lim, Caitlin Walton-Doyle, Kaneez Jafri, Joy Milne, Johannes P.C. Vissers, Keith Richardson, Drupad Trivedi, Monty Silverdale, Perdita Barran

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-vsjwj-v2

Organic Chemistry

Working Paper

Dimeric cyclobutane formation under continuous flow conditions using organophotoredox catalysed [2+2]-cycloaddition

Helena Grantham, Marc Kimber

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-1c8zv

Catalysis

Working Paper

Tandem Friedel-Crafts-Alkylation-Enantioselective-Protonation by Artificial Enzyme Iminium Catalysis

Reuben Leveson-Gower, Ruben de Boer, Gerard Roelfes

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-09qr1

Organic Chemistry

Working Paper

In Situ Synthesis of Phenoxazine Dyes in Water: A Cutting-Edge Strategy to "Turn-On" Fluorogenic and Chromogenic Detection of Nitric Oxide

Sébastien JENNI, Kévin RENAULT, Garance DEJOUY, Sylvain DEBIEU, Myriam LALY, Anthony ROMIEU

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-0pxgc

Biological and Medicinal Chemistry

Working Paper

Omniligase-1-mediated ligation for insulin analog synthesis in solu-tion and on phage surface

Nai-Pin Lin, Yi Zhang, Nicolas Szabo-Fresnais, Danny Hung-Chieh Chou

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-mf3bs-v2

Materials Chemistry

Working Paper

Vacancy-Stabilized Superionic State in Na3 – xSb1 – xWxS4

Shin-ichi Nishimura, Akitoshi Hayashi, Atsushi Sakuda, Atsuo Yamada

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-5ccjn

Materials Chemistry

Working Paper

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

Mikkel Juelsholt, Jonathan Quinson, Emil Kjær, Baiyu Wang, Rebecca Pittkowski, Susan Cooper, Tiffany Kinnibrugh, Søren Simonsen, Luise Theil Kuhn, Maria Escudero-Escribano, Kirsten Jensen

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-qnhrx-v2

Inorganic Chemistry

Working Paper

Evidence for Charge Delocalization in Diazafluorene Ligands Supporting Low-Valent [Cp*Rh] Complexes

Wade Henke, Jonah Stiel, Victor Day, James Blakemore

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-d2scz

Catalysis

Working Paper

Beyond Janus Geometry: Characterization of Flow Fields Around Nonspherical Photocatalytic Microswimmers

Sandra Heckel, Clemens Bilsing, Martin Wittmann, Thomas Gemming, Lars Büttner, Jürgen Czarske, Juliane Simmchen

Posted

Nov 03, 2021

10.26434/chemrxiv-2021-2kjrh

Organic Chemistry

Working Paper

How Globally Aromatic Are Six-Porphyrin Nanorings?

Jie-Ren Deng, David Bradley, Michael Jirásek, Harry Anderson, Martin Peeks

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-hm34v

Energy

Working Paper

Mixed Halide Bulk Perovskite Triplet Sensitizers: Interplay between Band Alignment, Mid-gap Traps and Phonons

Alexander Bieber, Zachary VanOrman, Hayley Drozdick, Rachel Weiss, Sarah Wieghold, Lea Nienhaus

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-vvq4r

Polymer Science

Working Paper

Internal and external catalysis in boronic ester networks

Boyeong Kang, Julia Kalow

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-kwjg1

Physical Chemistry

Working Paper

Site correlations, capacitance, and polarizability from protein protonisation fluctuations

Anže Božič, Rudolf Podgornik

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-h1kw2-v2

Physical Chemistry

Working Paper

Electrochemical and Molecular Assessment of Quinones as CO2-Binding Redox Molecules for Carbon Capture

Fritz Simeon, Michael C. Stern, Kyle M. Diederichsen, Yayuan Liu, Howard J. Herzog, T. Alan Hatton

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-rnsb1

Organic Chemistry

Working Paper

Difluoroalkylation of tertiary amides and lactams by an iridium-catalyzed reductive Reformatsky reaction

Phillip Biallas, Ken Yamazaki, Darren J. Dixon

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-269vx

Materials Science

Working Paper

Membrane mixing and dynamics in hybrid POPC/PBd-PEO lipid/block co-polymer giant vesicles

Rashmi Seneviratne, Michael Rappolt, Lars Jeuken, Paul Beales

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-r6q21

Biological and Medicinal Chemistry

Working Paper

Probing tricarbocyanine dyes for targeted delivery of anthracyclines

Dmitriy Veriutin, Irina Doroshenko, Ekaterina Martynova, Ksenya Sapozhnikova, Elena Svirshchevskaya, Anna Shibaeva, Alina Markova, Alexey Chistov, Natalya Borisova, Maxim Shuvalov, Vladimir Korshun, Vera Alferova, Tatyana Podrugina

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-xqprl

Energy

Working Paper

Carbonate-Catalyzed Reverse Water-Gas Shift to Produce Gas Fermentation Feedstocks for Renewable Liquid Fuel Synthesis

Chastity Li, Amy Frankhouser, Matthew Kanan

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-sf92q

Physical Chemistry

Working Paper

Assignment-free chirality detection in unknown samples via microwave three-wave mixing

Greta Koumarianou, Irene Wang, Lincoln Satterhwaite, David Patterson

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-3qrlg

Catalysis

Working Paper

Tetra(hetero)arylated Cyclopentadienone Iron Tricarbonyl Complexes for Noble Metal-free Photocatalytic Hydrogen Generation

Peter Baeuerle, Saskia Riediger, Wolfgang Weigand, Philipp Buday

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-zlxxf

Energy

Working Paper

A High Temperature Lithium Metal-Air Primary Battery Based on Solid Electrolytes and Molten Salt

Geoff McConohy, Dokyum Kim, Joon-Hyung Lee

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-4mw4j

Materials Chemistry

Working Paper

Co-harvesting Solar Energy with Ambient Heat and On-Demand Release of Thermal Energy Below 0 oC Through Visible-Light-Controlled Photochemical Phase Transitions of Azopyrazoles

Zhichun Shangguan, Wenjin Sun, Zhao-yang Zhang, Dong Fang, Si Wu, Chao Deng, Xianhui Huang, Yixin He, Ruzhu Wang, Tingxian Li, Tao Li

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-t0s6r

Biological and Medicinal Chemistry

Working Paper

Tensin Phosphatase-Like System of Hantavirus Facilitates Membrane Fusion to Disrupt Vascular permeability

wenzhong liu, hualan li

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-0213p

Organic Chemistry

Working Paper

Asymmetric Addition of Allylsilanes to Aldehydes – A Cr/Photoredox Dual Catalytic Approach Complementing the Hosomi–Sakurai Reaction

Felix Schäfers, Subhabrata Dutta, Roman Kleinmans, Christian Mück-Lichtenfeld, Frank Glorius

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-dvnlb

Inorganic Chemistry

Working Paper

A fluorinated 2D magnetic coordination polymer

Javier Lopez-Cabrelles, Samuel Mañas-Valero, Iñigo J. Vitórica-Yrezábal, Pablo J. Bereciartua, Eugenio Coronado, Guillermo Minguez Espallargas

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-75knb

Energy

Working Paper

Organic Photovoltaic Efficiency Predictor: Data-Driven Predictions of Power Conversion Efficiencies of Non-Fullerene Acceptor Organic Solar Cells

Brianna Greenstein, Geoffrey Hutchison

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-nvcx9

Nanoscience

Working Paper

Thickness of graphene oxide-based materials as a control parameter

ADRIÁN ESTEBAN ARRANZ, Miguel Ángel Arranz, Mónica Morales, Raquel Martin-Folgar, Jesús Álvarez-Rodríguez

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-sp4zs

Theoretical and Computational Chemistry

Working Paper

CASPT2 molecular geometries of Fe(II) spin-crossover complexes

Brian A. Finney, Sabyasachi Roy Chowdhury, Clara Kirkvold, Bess Vlaisavljevich

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-f0k4f

Catalysis

Working Paper

Contra-Thermodynamic Positional Isomerization of Olefins

Kuo Zhao, Robert Knowles

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-1lcbx

Physical Chemistry

Working Paper

A manipulative activity for exploring effective nuclear charge (Zeff)

Jillian Kasman, Taylor Slouka, Alan Kiste, Javin Oza

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-3x8p2-v2

Organic Chemistry

Working Paper

Electrochemical cobalt-catalyzed selective carboxylation of benzyl halides with CO2 enabled by low-coordinate cobalt electrocatalysts

Christian Malapit, Mayank Tanwar, Andrew Pendergast, Sagar Udyavara, Wesley Beck, Ryan Smith, Selma Kadic, Tommy Primo, Ding Wu, Tanner Stone, Henry White, Matthew Neurock, Matthew Sigman, Shelley Minteer

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-thftp

Materials Chemistry

Working Paper

Absorption and scattering in perfect thermal radiation absorber-emitter metasurfaces

Yoshiaki Nishijima, Naoki To, Armandas Balcytis, Sauliur Juodkazis

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-tl6l4

Nanoscience

Working Paper

Metasurfaces as energy valves for sustainable energy management

Yoshiaki Nishijima, Shunya Kimura, Yu Takeshima, Saulius Jodkazis

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-bh4vn

Biological and Medicinal Chemistry

Working Paper

Non-natural protein-protein communication mediated by a DNA-based, antibody-responsive device

Simona Ranallo, Daniela Sorrentino, Elisabetta Delibato, Gianfranco Ercolani, Kevin W. Plaxco, Francesco Ricci

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-zz8q0

Organic Chemistry

Working Paper

Metal-Free Z-Selective Allylic C-H Nitrogenation, Oxygenation, and Carbonation of Alkenes by Thianthrenation

Wei Shu, Ming-Shang Liu, Hai-Wu Du

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-2w0jx

Physical Chemistry

Working Paper

Functional reconstitution of the insect odorant receptor co-receptor in a tethered lipid bilayer membrane

David Kleinheinz, Chiara D'Onofrio, Ulrich Ramach, Colm Carraher, Bernhard Schuster, Wolfgang Knoll, Jakob Andersson

Posted

Nov 05, 2021

10.26434/chemrxiv-2021-cznr1

Organic Chemistry

Working Paper

Heterologous Biosynthesis and Genomics-Driven Derivatization of Fungal Bioactive Sesterterpenoid Variecolin

Dexiu Yan, Jemma Arakelyan, Teng Wan, Tsz Ki Chan, Dohyun Ahn, Tsz Kiu Cheung, Ho Ching Chan, Inseo Choi, Pui Yi Ho, Feijun Hu, Yujeong Kim, Hill Lam Lau, Ying Lo Law, Chi Seng Leung, Ritvik Raina, Chun Yin Tong, Kai Kap Wong, Wing Lam Yim, Maria V. Babak, Richard Y. C. Kong, Yudai Matsuda

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-x171c

Organometallic Chemistry

Working Paper

Reviving the Coordination Chemistry of Sulfonium Cations

Ruiping Li, Nitsan Barel, Vasudevan Subramaniyan, Orit Cohen, Francoise Tibika, Yuri Tulchinsky

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-rb933

Organic Chemistry

Working Paper

An Optical Probe for Real-Time Monitoring of Self-Replicator Emergence and Distinguishing between Replicators

Joydev Hatai, Yigit Altay, Ankush Sood, Armin Kiani, Marcel Eleveld, Leila Motiei, David Margulies, Sijbren Otto

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-1kfm6

Analytical Chemistry

Working Paper

Resistive Pulse Sensing with Micro-fabricated Nanopores (NP-RPS) for Sub-micron Biomolecule and Bionanoparticle Analysis

Ke LIU

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-qvx0l

Physical Chemistry

Working Paper

Protein unfolding in freeze frames: intermediate states are revealed by variable temperature ion mobility-mass spectrometry.

Jakub Ujma, Jacquelyn Jhingree, Emma Norgate, Rosie Upton, Xudong Wang, Florian Benoit, Bruno Bellina, Perdita Barran

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-4g8w7-v3

Energy

Working Paper

Solar-thermal production of graphitic carbon and hydrogen via methane decomposition

Mostafa Abuseada, Chuyu Wei, R. Mitchell Spearrin, Timothy S. Fisher

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-drhkb-v2

Organic Chemistry

Working Paper

Ring-Opening Fluorination of Bicyclic Azaarenes

Masayuki Komatsuda, Ayane Suto, Hiroki Kondo Jr., Hiroyuki Takada, Kenta Kato, Bunnai Saito, Junichiro Yamaguchi

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-gh325-v2

Earth, Space, and Environmental Chemistry

Working Paper

Spatiotemporal urban water profiling for the assessment of environmental and public exposure to antimicrobials (antibiotics, antifungals, and antivirals) in the Eerste River Catchment, South Africa

ELizabeth Holton, Edward Archer, James Fidal, Thomas Kjeldson, Gideon Wolfaardt, Barbara Kasprzyk-Hordern

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-nhrtf-v2

Theoretical and Computational Chemistry

Working Paper

Flexible boundary layer using exchange for embedding theories. I. Theory and implementation

Zhuofan Shen, William Glover

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-pk7m6-v3

Theoretical and Computational Chemistry

Working Paper

Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron

Zhuofan Shen, Shaoting Peng, William Glover

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-6f71d-v3

Polymer Science

Working Paper

Reversing RAFT Polymerization: Near-Quantitative Monomer Generation via a Catalyst-Free Depolymerization Approach

Hyun Suk Wang, Nghia P. Truong, Athina Anastasaki

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-5bqz9

Materials Science

Working Paper

The Role of Areal Capacity in Determining Short Circuiting of Sulfide-Based Solid-State Batteries

John Lewis, Chanhee Lee, Yuhgene Liu, Sang Yun Han, Dhruv Prakash, Emily Klein, Hyun-Wook Lee, Matthew McDowell

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-q0vbw

Materials Chemistry

Working Paper

Ferromagnetic 1H-LaBr2 monolayer: a promising 2D piezoelectric

Mohammad Noor A-Alam, Michael Nolan

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-v79sv

Energy

Working Paper

Impacts of FERC Order No. 2222 on Dairy Manure Processing in Wisconsin

Evan Erickson, Philip Tominac, Victor Zavala

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-wktnm

Organic Chemistry

Working Paper

Doubly linked chiral phenanthrene oligomers for homogeneously π-extended helicenes with large effective conjugation length

Yusuke Nakakuki, Takashi Hirose, Hikaru Sotome, Min Gao, Daiki Shimizu, Ruiji Li, Jun-ya Hasegawa, Hiroshi Miyasaka, Kenji Matsuda

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-d9fsx

Theoretical and Computational Chemistry

Working Paper

Accelerated Discovery of CH4 Uptake Capacity MOFs using Bayesian Optimization

Eric Taw, Jeffrey Neaton

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-2ps1v

Theoretical and Computational Chemistry

Working Paper

Charge Transfer Landscape Manifesting Structure-Rate Relationship in the Condensed Phase via Machine Learning

Dominikus Brian, Xiang Sun

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-fmlzp

Catalysis

Working Paper

Stereoselective Palladium-Catalyzed C(sp3)–H Mono-Arylation of Piperidines and Tetrahydropyrans with a C(4) Directing Group

Amalia-Sofia Piticari, Daniele Antermite, Joe I. Higham, J. Harry Moore, Matthew P. Webster, James A Bull

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-ks58d

Nanoscience

Working Paper

Polyethylene Glycol Wrapped Alginate/Graphene Hollow Microfibers as Flexible Supercapacitors

Vahid Nasirian, Amir Ehsan Niaraki-Asli, Saurabh Aykar, Mehrnoosh Taghavimehr, Reza Montazami, Nicole Hashemi

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-11wh5

Materials Science

Working Paper

Dehydration Enhances Prebiotic Lipid Remodeling and Vesicle Formation in Acidic Environments

Luke H Steller, Martin J Van Kranendonk, Anna Wang

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-rqs79

Theoretical and Computational Chemistry

Working Paper

Custom ML Module of AIDrugApp for Molecular Identification, Descriptor Calculation, and Building ML/DL QSAR Models

Divya Karade

Posted

Nov 08, 2021

10.26434/chemrxiv-2021-3f1f9

Inorganic Chemistry

Working Paper

Improved photodecarboxylation properties in zinc photocages constructed using m-nitrophenylacetic acid variants

Austin Shigemoto, Avik Bhattacharjee, Erin Hickey, Hallee Boyd, Theresa McCormick, Shawn Burdette

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-z46wl

Organic Chemistry

Working Paper

Electrochemical Synthesis of Allylic Amines from Alkenes and Amines

Diana Wang, Karina Targos, Zachary Wickens

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-11hm2

Catalysis

Working Paper

Deep Reaction Network Exploration at a Heterogeneous Catalytic Interface

Qiyuan Zhao, Yinan Xu, Jeffrey Greeley, Brett Savoie

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-8d0gn

Agriculture and Food Chemistry

Working Paper

Exploiting redox activity of MIL-100(Fe) carrier enables carvacrol prolonged antimicrobial activity

Katia Caamaño, Jaquín Calbo, Raquel Heras-Mozos, Bruno J. C Vieira, Joao C. Waerenborgh, Pilar M. Hernández-Muñoz, Rafael Gavara, Mónica Giménez-Marqués

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-lrm31

Theoretical and Computational Chemistry

Working Paper

Influence of non-protein amino-acid mimosine in peptide conformational propensities from novel Amber force field parameters

Asier Urriolabeitia, David De Sancho, Xabier López

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-gq2bg

Materials Chemistry

Working Paper

Boosting the in situ encapsulation of proteins with MIL-100(Fe): the role of strong Lewis acid centers

Jesús Cases, Mónica Giménez-Marqués

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-5c1cs

Materials Science

Working Paper

Determining the Self-Limiting Electrospray Deposition Compositional Limits for Mechanically Tunable Polymer Composites

Robert Green-Warren, Luc Bontoux, Noah McAllister, Dylan Kovacevich, Asaad Shaikh, Christianna Kuznetsova, Max Tenorio, Lin Lei, Assimina Pelegri, Jonathan Singer

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-t94rt

Theoretical and Computational Chemistry

Working Paper

PASSer2.0: Accurate Prediction of Protein Allosteric Sites Through Automated Machine Learning

Sian Xiao, Hao Tian, Peng Tao

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-q4319-v2

Analytical Chemistry

Working Paper

A microfluidic system for analysis of electrochemical processing using a highly sensitive optical fiber microcavity

Andrzej Krześniak, Tomasz Gabler, Monika Janik, Marcin Koba, Martin Jönsson-Niedziółka, Mateusz Śmietana

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-8pn33-v2

Organic Chemistry

Working Paper

Synthesis of (±)-Emtricitabine and (±)-Lamivudine by Chlorotrimethylsilane-Sodium Iodide Promoted Vorbrüggen Glycosylation

Sarah Jane Mear, Long V. Nguyen, Ashley J. Rochford, Timothy F. Jamison

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-fk5c0-v2

Energy

Working Paper

Rational Design of Stable Four-Electron-Accepting Carbonyl-N-methylpyridinium Species for High-Performance Lithium-Ion Batteries

Xiaoming He, Xiujuan Wang, Wenhao Xue, Guangyuan Gao, Ling Chen, Thomas Baumgartner

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-cf3mz

Catalysis

Working Paper

Unexpected reactivity related to support effects during xylose hydrogenation over ruthenium catalysts

Léa Vilcocq, Ana Maria Paez, Victoria Freitas, Laurent Veyre, Pascal Fongarland, Régis Philippe

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-553zh

Theoretical and Computational Chemistry

Working Paper

Embedding non-rigid solutes in an averaged environment: a case study on rhodopsins

Niccolò Ricardi, Cristina Elizabeth González-Espinoza, Suliman Adam, Jonathan Church, Igor Schapiro, Tomasz Adam Wesolowski

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-86w18

Physical Chemistry

Working Paper

Quantifying Fluctuations of Average Environments for Embedding Calculations

Cristina Gonzalez, Christopher A. Rumble, Daniel Borgis, Tomasz A. Wesolowski

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-1c0c4

Organic Chemistry

Working Paper

Hydrogen properties in an organic molecule revealed by XFEL and electron crystallography

Kiyofumi Takaba, Saori Maki-Yonekura, Ichiro Inoue, Kensuke Tono, Tasuku Hamaguchi, Keisuke Kawakami, Hisahi Naitow, Tetsuya Ishikawa, Makina Yabashi, Koji Yonekura

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-jvbfl

Inorganic Chemistry

Working Paper

Sustainable Production of Reduced Phosphorus Compounds: Mechanochemical Hydride Phosphorylation Using Condensed Phosphates as a Route to Phosphite

Feng Zhai, Tiansi Xin, Michael Geeson, Christopher Cummins

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-fhtqz

Organic Chemistry

Working Paper

Modular allylation of C(sp3)−H bonds by combining decatungstate photocatalysis and HWE olefination in flow

Luca Capaldo, Stefano Bonciolini, Antonio Pulcinella, Manuel Nuno, Timothy Noel

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-5vdm7

Theoretical and Computational Chemistry

Working Paper

Comparison of Linear Response Theory, Projected Initial Maximum Overlap Method, and Molecular Dynamics Based Vibronic Spectra: The Case of Methylene Blue

Ali Abou Taka, Shao-Yu Lu, Duncan Gowland, Tim J. Zuehlsdorff, Hector H. Corzo, Aurora Pribram-Jones, Liang Shi, Hrant P. Hratchian, Christine M. Isborn

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-22c7z

Biological and Medicinal Chemistry

Working Paper

Unlocking the hydrolytic mechanism of GH92 α-1,2-mannosidases: computation inspires using C-glycosides as Michaelis complex mimics

Santiago Alonso-Gil, Kamil Parkan, Jakub Kaminský, Radek Pohl, Takatsugu Miyazaki

Posted

Nov 09, 2021

10.26434/chemrxiv-2021-tv8v4

Theoretical and Computational Chemistry

Working Paper

Expanding the Current Boundaries of Nature-based Modeling and Computing: Chem-Inspiration for Meta-Heuristics

Yovani Marrero-Ponce, Yasser B. Ruiz-Blanco, Yuviny Echevarría, Felix Martinez-Rios, Rafael Bello, Carlos Morrel, Ricardo Vivas-Reyes

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-k7ghz

Analytical Chemistry

Working Paper

An Extended Gate Field Effect Transistor-based (EGFET-based) Urea Microbiosensor Based on Polypyrrole

Merve Oğuz, İpek Avci, Mustafa SEN

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-z5bf4

Organic Chemistry

Working Paper

A Readily-Reconfigurable Continuous-Stirred Tank Photochemical Reactor Platform

Daniel Francis, John Blacker, Nikil Kapur, Stephen Marsden

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-dltqw

Catalysis

Working Paper

Tuning the Photocatalytic Activity of Layered Perovskite Niobates by Controlled Ion Exchange and Hydration

Calin Ladasiu, Natalia Kulischow, Roland Marschall

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-m73h6

Analytical Chemistry

Working Paper

Cold Denaturation of Proteins in the Absence of Solvent

Emma Norgate, Rosie Upton, Bruno Bellina, Kjetil Hansen, Catherine Brookes, Argyris Politis, Perdita Barran

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-r7k5v

Organic Chemistry

Working Paper

Stereospecific, Pyrylium Salt-Catalyzed O-Glycosylations of Phenols and Alkyl Alcohols

Michael Martin Nielsen, Thomas Holmstrøm, Christian Marcus Pedersen

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-v51mb

Theoretical and Computational Chemistry

Working Paper

Explaining and avoiding failures modes in goal-directed generation

Maxime Langevin, Rodolphe Vuilleumier, Marc Bianciotto

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-4m6b3-v2

Organic Chemistry

Working Paper

Electrochemical Benzylic C-H Functionalization with Isocyanides

Shanyu Tang, Régis Guillot, Laurence Grimaud, Maxime Vitale, Guillaume VINCENT

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-fwxs8

Catalysis

Working Paper

Gram-Scale Synthesis of the N-Phenyl Phenothiazine Photocatalyst by Benzyne Addition

Erin Welsh, Katherine Robertson, Alex Speed

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-sg1fl

Inorganic Chemistry

Working Paper

Insight into the Gd–Pt Bond: Slow Magnetic Relaxation of a Heterometallic Gd–Pt Complex

Takefumi Yoshida, Ahmed Shabana, Haitao Zhang, David Chukwuma Izuogu, Tetsu Sato, Kentaro Fuku, Hitoshi Abe, Yoji Horii, Goulven Cosquer, Norihisa Hoshino, Tomoyuki Akutagawa, Alex J. W. Thom, Shinya Takaishi, Masahiro Yamashita

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-rpkq9

Catalysis

Working Paper

Tetrameric Aryl Palladium Bromide Intermediates Leading to Facile Transmetalation in Suzuki–Miyaura Cross-Couplings with Pd@MIL-101-NH2(Cr)

Alejandro Valiente, Cheuk-Wai Tai, Mårten Ahlquist, Belén Martín-Matute

Posted

Nov 10, 2021

10.26434/chemrxiv-2021-gdgxf

Organic Chemistry

Working Paper

One-Pot Preparation of (NH)-Phenanthridinones and Amide-Functionalized [7]Helicene-like Molecules from Biaryl Dicar-boxylic Acids

Takumi Furuta, Takuya Murai, Yongning Xing, Mayu Kurokawa, Toshifumi Kuribayashi, Masanori Nikaido, Elghareeb E. Elboray, Shohei Hamada, Yusuke Kobayashi, Takahiro Sasamori, Takeo Kawabata

Posted

Nov 11, 2021

10.26434/chemrxiv-2021-0wzfl

Nanoscience

Working Paper

Scientometric analysis of the knowledge domain in nanotoxicology

Vladimir Chrishtop, Artur Prilepskii, Varvara Nikonorova, Vladimir Mironov

Posted

Nov 11, 2021

10.26434/chemrxiv-2021-350tk

Physical Chemistry

Working Paper

Can aluminum, a non-redox metal, alter the thermodynamics of key biological redox processes? The DPPH-QH 2 radical scavenging reaction as a test case.

Jose Lanuza, Veronica Postils, Xabier Lopez

Posted

Nov 11, 2021

10.26434/chemrxiv-2021-m0brp

Energy

Working Paper

Enhanced electrocatalysts fabricated via quenched ultrafast sintering: physicochemical properties and water oxidation applications

Antonino Curcio, Matthew J. Robson, Alessio Belotti, Zhiwei Hu, Yi-Ying Chin, Chien-Te Chen, Hong-Ji Lin, Francesco Ciucci

Posted

Nov 11, 2021

10.26434/chemrxiv-2021-d0mr9

Catalysis

Working Paper

An In Vivo Biocatalytic Cascade Featuring an Artificial Enzyme Catalyzed New-to-Nature Reaction

Linda Ofori Atta, Zhi Zhou, Gerard Roelfes

Posted

Nov 11, 2021

10.26434/chemrxiv-2021-nppzq

Inorganic Chemistry

Working Paper

Spin states, bonding and magnetism in mixed valence iron(0)–iron(II) complexes

Daniel Kim, Daniel Wilson, Majed Fataftah, Brandon Mercado, Patrick Holland

Posted

Nov 11, 2021

10.26434/chemrxiv-2021-s05gh-v2

Catalysis

Working Paper

Direct Synthesis and Applications of Solid Silylzinc Reagents

Ramesh Rasappan, Revathi Chandrasekaran, Feba Thomas Pulikkottil, Krishna Suresh

Posted

Nov 11, 2021

10.26434/chemrxiv-2021-sv16l-v2

Catalysis

Working Paper

Efficient Electrochemical Reduction of CO2 to Formate in Methanol Solutions by Mn Functionalized Electrodes in the Presence of Amines

Francesca Marocco Studardi, Arianna Tiozzo, Laura Rotundo, Roberto Gobetto, Carlo Nervi, Julien Leclaire

Posted

Nov 11, 2021

10.26434/chemrxiv-2021-j24z0

Catalysis

Working Paper

Highly Functional Group Tolerant, (E)-Selective Transfer Semihydrogenation of Alkynes Catalysed by Iridium Complex Bearing Unsymmetrical Ferrocene-Based Phosphine Ligand

Rafał Kusy, Marcin Lindner, Jakub Wagner, Karol Grela

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-8xqp2-v2

Inorganic Chemistry

Working Paper

Coordination-Induced Band Gaps in MOFs

Craig A. Peeples, Ahmet Çetinkaya, Franz-Josef Schmitt, Patrik Tholen, Yunus Zorlu, Kai Bin Yu, Jens Beckmann, Gabriel Hanna, Gündoğ Yücesan, Ozgur Yazaydin

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-032f3-v2

Analytical Chemistry

Working Paper

An Extended Gate Field Effect Transistor (EGFET) pH Microsensor

İpek Avcı, Merve Oğuz, Mustafa Şen

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-wzzsk-v2

Organic Chemistry

Working Paper

Modular Terpene Synthesis Enabled by Mild Electrocatalytic Couplings

Stephen Harwood, Maximilian Palkowitz, Cara Gannett, Paulo Perez, Zhen Yao, Lijie Sun, Hector Abruña, Scott Anderson, phil baran

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-zqptw-v2

Theoretical and Computational Chemistry

Working Paper

Searching Building Blocks with Large Excited-State Gaps in Five-memebered Heterocyclic Rings by Aromaticity Strategy

Qi Sun

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-zfzp1-v2

Energy

Working Paper

Bipolar doping and thermoelectric properties of Zintl arsenide Eu5In2As6

Naoki Tomitaka, Yosuke Goto, Kota Morino, Kazuhisa Hoshi, Yuki Nakahira, Hiroaki Ito, Akira Miura, Hidetomo Usui, Yoshikazu Mizuguchi

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-9kq0r

Organic Chemistry

Working Paper

3D Printing of Aramid Nanofiber Composites by Stereolithography

Sachini Perera, Alejandra Durand-Silva, Ashele Remy, Shashini Diwakara, Ronald Smaldone

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-5pj1d

Materials Chemistry

Working Paper

Investigating the Role of Surface Depletion in Governing Electron Transfer Events in Colloidal Plasmonic Nanocrystals

Bharat Tandon, Sofia A. Shubert-Zuleta, Delia J. Milliron

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-b8nb3

Inorganic Chemistry

Working Paper

Linking metal-organic cages pairwise as a design approach for assembling multivariate crystalline materials

Adrian Markwell-Heys, Michael Roemelt, Ashley Slattery, Oliver Linder-Patton, Witold Bloch

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-tlvxw

Materials Chemistry

Working Paper

Electrosynthesis of Biocompatible Free-Standing PEDOT Thin Films at a Polarised Liquid|Liquid Interface

Rob A. Lehane, Alonso Gamero-Quijano, Sigita Malijauskaite, Angelika Holzinger, Michele Conroy, Fathima Laffir, Amit Kumar, Ursel Bangert, Kieran McGourty, Micheál D. Scanlon

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-dtml6

Organic Chemistry

Working Paper

1,2,3-Tri(9-anthryl)benzene. Photophysical Properties and Solid State Intermolecular Interactions of Radially Arranged, Congested Aromatic π-Planes

Tomohiko Nishiuchi, Hikaru Sotome, Kazuto Shimizu, Hiroshi Miyasaka, Takashi Kubo

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-8vhcl

Organic Chemistry

Working Paper

Oxidative [3+2]-annulation of nitroalkenes and azolium ylides in the presence of Cu(II): efficient synthesis of [5,5]-annulated N-fused heterocycles

Vladimir A. Motornov, Andrey A. Tabolin, Sema L. Ioffe

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-rx2rm

Organic Chemistry

Working Paper

Mechanistic Insights on the Mechanosynthesis of Phenytoin, a WHO Essential Medicine

Francesco Puccetti, Stipe Lukin, Krunoslav Užarević, Evelina Colacino, Ivan Halasz, Carsten Bolm, José G. Hernández

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-mw7wp

Chemical Education

Working Paper

A Pedagogical Approach to Obtain the Combined First and Second Law of Thermodynamics from Classical Statistical Mechanics

Ananth Govind Rajan

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-3kmnc

Energy

Working Paper

Deconvoluting the Impacts of the Active Material Skeleton and the Inactive Phase Morphology on the Performance of Lithium Ion Battery Electrodes

Mehdi Chouchane, Alejandro A. Franco

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-g54hd

Theoretical and Computational Chemistry

Working Paper

Computational Insights in DNA Methylation: Catalytic and Mechanistic Elucidations

Mansour H. Almatarneh, Ghada G. Kayed, Mohammednoor Altarawneh, Yuming Zhao, Amita Verma

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-gfqrl

Catalysis

Working Paper

Ir-Catalyzed Chemodivergent Allenylic Alkylation of Vinyl Az-ides: Highly Enantioselective Synthesis of α-Allenylic Amides and Ketones

Aditya Chakrabarty, Santanu Mukherjee

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-j9f0s

Catalysis

Working Paper

Interrogation of the Selectivity and Electrokinetics of CO2 Reduction by AgSn Films in the Presence of Protic Organic [DBU–H]+ Cations as judged by Impedance Spectroscopy and Distribution of Relaxation Times Analysis

Thabiso Kunene, Abderrahman Atifi, Joel Rosenthal

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-dhggv

Materials Science

Working Paper

High Accuracy Semi-Empirical Quantum Models Based on a Reduced Training Set

Cong Huy Pham, Rebecca Lindsey, Laurence Fried, Nir Goldman

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-2clcb

Biological and Medicinal Chemistry

Working Paper

Substrate multiplexed protein engineering facilitates promiscuous biocatalytic synthesis

Allwin McDonald, Peyton Higgins, Andrew Buller

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-xl252

Materials Chemistry

Working Paper

Origin of Enhanced Thermal Atomic Layer Etching of Amorphous HfO2

Rita Mullins, Jose Julio Gutiérrez Moreno, Michael Nolan

Posted

Nov 12, 2021

10.26434/chemrxiv-2021-7lq8s

Theoretical and Computational Chemistry

Working Paper

Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

Omri Abarbanel, Julisa Rozon, Geoffrey Hutchison

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-wjr6k

Catalysis

Working Paper

Direct SN2 or SN2X Manifold – Mechanistic Study of Ion-Pair Catalyzed Carbon(sp3)-Carbon(sp3) Bond Formation

Richmond Lee, Chi Bong Eric Chao, Xu Ban, Siu Min Tan, Haibo Yu, Christopher J. T. Hyland, Choon-Hong Tan

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-n9hrb

Materials Chemistry

Working Paper

Can substitutions affect the oxidative stability of lithium argyrodite solid electrolytes?

Ananya Banik, Yunsheng Liu, Saneyuki Ohni, Yannik Rudel, Alberto Jiménez-Solano, Andrei Gloskovskii, Nella Vargas-Barbosa, Yifei Mo, Wolfgang Zeier

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-3j2sz

Catalysis

Working Paper

Cell-free biosynthesis of ω-hydroxy acids boosted by a synergistic combination of alcohol dehydrogenases

Susana Velasco, Javier Santiago-Arcos, Maria Grazia, Fernando López-Gallego

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-vgprq

Physical Chemistry

Working Paper

Polymorphism in Griseofulvin: New Story of an Old Drug with Polyethylene Glycol

Xiao Ou, Shuting Li, Yunyun Chen, Haowei Rong, Ao Li, Ming Lu

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-0dh6d

Catalysis

Working Paper

One-Step Biocatalytic Synthesis of Sustainable Surfactants Using Selective Amide Bond Formation

Max Lubberink, Christian Schnepel, Christopher Baldwin, Nicholas Turner, Sabine Flitsch

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-f8lgs

Materials Science

Working Paper

Predicted Melt Curve and Liquid Shear Viscosity of RDX up to 30 GPa

Matthew Kroonblawd, H. Keo Springer

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-v22fb

Biological and Medicinal Chemistry

Working Paper

Splitting chemical structure data sets for federated privacy-preserving machine learning

Jaak Simm, Lina Humbeck, Adam Zalewski, Noe Sturm, Wouter Heyndrickx, Yves Moreau, Bernd Beck, Ansgar Schuffenhauer

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-xd440-v3

Theoretical and Computational Chemistry

Working Paper

Hyperfine Coupling Constants in Local Exact Two-Component Theory

Yannick J. Franzke, Jason M. Yu

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-wnz1v-v2

Physical Chemistry

Working Paper

Chiral control of spin-crossover dynamics in Fe(II) complexes

Malte Oppermann, Francesco Zinna, Jérôme Lacour, Majed Chergui

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-v0pjv

Polymer Science

Working Paper

Solvent-structured PEDOT:PSS surfaces: fabrication strategies and nanoscale properties

Matteo Sanviti, Lars Mester, Rainer Hillenbrand, Angel Alegria, Daniel E. Martinez-Tong

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-jwltx

Analytical Chemistry

Working Paper

Multiplexed Conformationally-Selective, Localized Gas-Phase Hydrogen Deuterium Exchange of Protein Ions Enabled by Transmission-Mode Electron Capture Dissociation

Ritu Chaturvedi, Ian Webb

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-d20z6

Theoretical and Computational Chemistry

Working Paper

Implicit solvent models fail to reproduce secondary structures of de novo designed peptides

Eric Lang, Emily Baker, Derek Woolfson, Adrian Mulholland

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-1x2zl

Organic Chemistry

Working Paper

Ru(0)-Catalyzed Alkenylation of 2-Carboxaldimine Heterocyclopenta-dienes with H2 Transfer

Roberto Sala, Gredy Kiala, Luis F. Veiros, Gianluigi Broggini, Giovanni Poli, Julie Oble

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-41j63

Catalysis

Working Paper

Elucidating the role of CO in NO storage mechanism on Pd/SSZ-13 with in situ DRIFTS

Inhak Song, Konstantin Khivantsev, Yong Wang, Janos Szanyi

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-43n1f

Materials Chemistry

Working Paper

Mixing, Domains, and Fast Li-ion Dynamics in Ternary Li-Sb-Bi Battery Anode Alloys

Peter Kalisvaart, Madhusudan Chaudhary,, Amit Bhattacharya, Vladimir Michaelis, Jillian Buriak

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-skp0w

Catalysis

Working Paper

Visible Light Promoted Metal Free Sustainable Reduction of Activated Carbon-Carbon Double Bonds Without Any External Reductant

Anindita Bhowmick, Prakash K. Warghude, Dr. Ramakrishna G. Bhat

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-qrzf1

Organic Chemistry

Working Paper

Switchable radical carbonylation by polarity-regulation

Bin Lu, Xiaotian Qi, Wen-Jing Xiao, Jia-Rong Chen

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-qz268

Physical Chemistry

Working Paper

Ultrafast base rotations mediate a solvent-assisted back-electron transfer in UV-excited DNA single strands

Benjamin Bauer, Rahul Sharma, Majed Chergui, Malte Oppermann

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-5s5j8

Biological and Medicinal Chemistry

Working Paper

Entropy in the molecular recognition of membrane protein-lipid interactions

Pei Qiao, Samantha Schrecke, Thomas Walker, Jacob McCabe, Jixing Lyu, Yun Zhu, Tianqi Zhang, Smriti Kumar, David Clemmer, David Russell, Arthur Laganowsky

Posted

Nov 15, 2021

10.26434/chemrxiv-2021-mj9c2

Organic Chemistry

Working Paper

Pd(II)-catalyzed enantioselective C(sp3)–H arylation of cy-clopropanes and cyclobutanes guided by tertiary alkyla-mines.

Matthew Gaunt, Jesus Rodrigalvarez, Luke Reeve, Javier Miro

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-g856r

Organic Chemistry

Working Paper

Directed Palladium Catalyzed Acetoxylation of Indolines. Total Synthesis of N-Benzoylcylindrocarine

Kristen Flynn, Kolby White, Mohammad Movassaghi

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-1bs1t

Catalysis

Working Paper

Unveiling the Degradation Nature of Pt/NbOx/C Catalysts for Oxygen Reduction Reaction via in situ X-ray Absorption Spectroscopy

Ershuai Liu, Qingying Jia, Jun Yang, Kai Sun, Li Jiao, Thomas Stracensky, Sanjeev Mukerjee

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-h6b9d

Analytical Chemistry

Working Paper

Ex vivo performance evaluation of a transdermal gold injectable microneedle for tyrosinase sensing

Sorour Darvishi, Hubert Girault

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-g6rj2

Organic Chemistry

Working Paper

Multigram Scale Total Synthesis of Piperarborenines C-E

Jason Lenihan, Matthew Mailloux, Aaron Beeler

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-gqq59

Catalysis

Working Paper

Ni@C Catalyzed Hydrogenation of Acetophenone to Phenylethanol under Industrial Mild Conditions in Flow Reactor

Shanshan Lin, Jianguo liu, Longlong Ma

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-hg50n

Catalysis

Working Paper

Catalytic, contra-Thermodynamic Alkene Isomerization

Gino Occhialini, Vignesh Palani, Alison Wendlandt

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-kwf6m

Materials Chemistry

Working Paper

The syntheses, structures and spectroelectrochemical properties of 6-oxo-verdazyl derivatives bearing surface anchoring groups

Varshini Kumar, Jian-Zhong Wu, Martyna Judd, Elodie Rousset, Marcus Korb, Stephen Moggach, Nicholas Cox, Paul Low

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-tqjwg

Theoretical and Computational Chemistry

Working Paper

Quantification of geometric errors made simple: application to main-group molecular structures

Stefan Vuckovic

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-9h7wz

Materials Chemistry

Working Paper

Heavy metal-free visible-to-UV photon upconversion with over 20% efficiency sensitized by a ketocoumarin derivative

Masanori Uji, Naoyuki Harada, Nobuo Kimizuka, Nobuhiro Yanai

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-3jhbh

Catalysis

Working Paper

Effects of Axial Solvent Coordination to Dirhodium Complexes on Reactivity and Selectivity in C–H Insertion Reactions: A Computational Study

Croix Laconsay, Anna Pla-Quintana, Dean Tantillo

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-c6gz7-v2

Polymer Science

Working Paper

Enabling Tunable Hydrophilicity of PDMS via Metal-ligand Coordinated Dynamic Networks

Xinyue Zhang, Ralph Crisci, John. A Finlay, Hongyi Cai, Anthony S. Clare, Zhan Chen, Meredith N. Silberstein

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-9pztk

Polymer Science

Working Paper

Mechanically Triggered Carbon Monoxide Release with Turn-On Aggregation-Induced Emission

Yunyan Sun, William Neary, Zach Burke, Hai Qian, Lingyang Zhu, Jeff Moore

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-2x8fk

Biological and Medicinal Chemistry

Working Paper

Improved Electrophile Design for Exquisite Covalent Molecule Selectivity

José Montaño, Brian Wang, Regan Volk, Virginia Garda, Balyn Zaro

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-67z8j-v2

Materials Chemistry

Working Paper

Solvent vapor annealing for controlled pore expansion of block copolymer-assembled inorganic mesoporous films

Alberto Alvarez-Fernandez, Maximiliano Jara Fornerod, Barry Reid, Stefan Guldin

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-8v9t7

Agriculture and Food Chemistry

Working Paper

Amantadine Variants Activity Against Multiple Influenza A Viruses

Μarianna Stampolaki, Christina Tzitzoglaki, Christos Liolios, Anja Hoffmann, Brent Johnson, Ioannis Stylianakis, Roland Zell, Andreea Turcu, Patrick Schmerer, Kristin Döring, Chunlong Ma, Ivi Theodosia Antoniadou, David Fedida, Fransesc Sureda, Stephen Wharton, Jun Wang, Santiago Vázquez, Michaela Schmidtke, Antonios Kolocouris

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-5dqxx

Nanoscience

Working Paper

Mapping the Morphological Landscape of Oligomeric Di-block Peptide Polymer Amphiphiles

Benjamin Allen, Zoe Wright, Hailey Taylor, Thomas Oweida, Sabila Kader-Pinky, Emily Patteson, Kara Bucci, Caleb Cox, Yaroslava Yingling, Abigail Knight

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-jl1z2

Materials Chemistry

Working Paper

Covalent Functionalization of Nickel Phosphide Nanocrystals with Aryl-Diazonium Salts

Ian Murphy, Peter Rice, Madison Monahan, Leo Zasada, Elisa Miller, Simone Raugei, Brandi Cossairt

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-3p4pp-v3

Organic Chemistry

Working Paper

Halide-selective, proton-coupled anion transport by phenylthiosemicarbazones

Ethan N.W. Howe, Vai-Vai Tiffany Chang, Xin Wu, Mohamed Fares, William Lewis, Lauren K. Macreadie, Philip Alan Gale

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-m85zk-v3

Organic Chemistry

Working Paper

Cationic DABCO-based Catalyst for Site-Selective C−H Alkylation via Photoinduced Hydrogen-Atom Transfer

Akira Matsumoto, Keiji Maruoka

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-kp3v9-v2

Earth, Space, and Environmental Chemistry

Working Paper

First-principles surface characterization and water adsorption of Fe3P schreibersite

Riccardo Dettori, Nir Goldman

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-zjk59

Organic Chemistry

Working Paper

Palladium Catalyzed Enantioselective Hayashi-Miyaura Reaction for Pharmaceutically Important 4-Aryl-3,4-Dihydrocoumarins

Jixing Lai, Chen Yang, René Csuk, Baoan Song, Shengkun Li

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-z32hb

Theoretical and Computational Chemistry

Working Paper

Direct and indirect role of Fe doping in NiOOH monolayer for water oxidation catalysis

Manish Kumar, Simone Piccinin, Varadharajan Srinivasan

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-kthjg-v3

Analytical Chemistry

Working Paper

Studies into exfoliation and coating of Egyptian blue in methanol for application to the detection of latent fingermarks

Sorour Shahbazi, John Goodpaster, Gregory Smith, Thomas Becker, Simon W. Lewis

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-8q72j-v2

Materials Chemistry

Working Paper

Ring Mechanism of Fast Na+Ion Transport in Na2LiFeTeO6: Insight from MolecularDynamics Simulation

Kartik Sau, Tamio Ikeshoji

Posted

Nov 16, 2021

10.26434/chemrxiv-2021-s79hz

Physical Chemistry

Working Paper

Multiscale modeling of bio-nano interactions of zero-valent silver nanoparticles.

Julia Subbotina, Vladimir Lobaskin

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-5rsr2

Physical Chemistry

Working Paper

Weak nuclear spin singlet relaxation mechanisms revealed by experiment and computation

Alexej Jerschow, Boris Kharkov, Xueyou Duan, Jyrki Rantaharju, Mohamed Sabba, Malcolm Levitt, James Canary

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-7bgpc

Materials Chemistry

Working Paper

Supramolecular Reinforcement of a Large Pore 2D Covalent Organic Framework

Shashini Diwakara, Whitney Ong, Yalini Wijesundara, Robert Gearhart, Fabian Herbert, Sarah Fisher, Gregory McCandless, Sampath Alahakoon, Jeremiah Gassensmith, Sheel Dodani, Ronald Smaldone

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-89q05

Catalysis

Working Paper

Co@CoO: a Unique Catalyst for Hydrogenolysis of Biomass-derived 5-Hydroxymethylfurfural to 2,5-Dimethylfuran

Shuang Xiang, Lin Dong, Zhiqiang Wang, Xue Han, Luke Daemen, Yongqiang Cheng, Yong Guo, Xiaohui Liu, Anibal J Ramirez-Cuesta, Sihai Yang, Xue-Qing Gong, Yanqin Wang

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-tjsr8

Analytical Chemistry

Working Paper

Highly Sensitive Pesticide Detection using Electrochemically Prepared Silver-Gum Arabic Nanocluster-based SERS Substrates

Yuqing Yang, Alan O'Riordan, Pierre Lovera

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-32jkj

Organic Chemistry

Working Paper

Direct Synthesis of Vinylene Carbonates from Aromatic Aldehydes

Killian Onida, Leyli Ibrahimli, Nicolas Duguet

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-mw0p5

Catalysis

Working Paper

Radical Perfluoroalkylation Enabled by a Catalytically Generated Halogen Bonding Complex and Visible Light Irradiation

Tarannum Tasnim, Calvin Ryan, Miranda Christensen, Christopher Fennell, Spencer Pitre

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-zg076

Nanoscience

Working Paper

Conjugation of oligo-His peptides to magnetic γ-Fe2O3@SiO2 core-shell nanoparticles promotes their access to the cytosol

Mathilde Le Jeune, Emilie Secret, Michaël Trichet, Aude Michel, Delphine Ravault, Françoise Illien, Jean-Michel Siaugue, Sandrine Sagan, Fabienne Burlina, Christine Ménager

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-1vcw9

Materials Chemistry

Working Paper

Global analysis of crystal energy landscapes: applying the threshold algorithm to molecular crystal structures

Shiyue Yang, Graeme Day

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-jh6cj

Materials Science

Working Paper

Unity of Opposite: Highly Emissive Luminogens in both Solution and Aggregate States toward Room Temperature Phosphorescence and Electroluminescence

Pengbo Han, Chengwei Lin, Yejun Yao, Jia Wang, Yanping Qiu, Dongge Ma, Anjun Qin, Ben Zhong Tang

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-c5t48

Analytical Chemistry

Working Paper

Pulsed Blue Laser Diode Thermal Desorption Microplasma Imaging Mass Spectrometry

Alexander Knodel, Ulrich Marggraf, Edeltraut Hoffmann-Posorske, Sebastian Burhenn, Sebastian Brandt, Norman Ahlmann, Daniel Foest, Kristina Lorenz, Joachim Franzke

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-j5w6z-v2

Organic Chemistry

Working Paper

A Practical and Economical Route to (S)-Glycidyl Pivalate

Jeffrey M. Noble, Le Chang, Dan Chen, Binglin Wang, Raymond N. Dominey, Daniel W. Cook, Justina M. Burns, Rodger W. Stringham, Flavio S. P. Cardoso, David R. Snead

Posted

Nov 17, 2021

10.26434/chemrxiv-2021-rvrqv

Inorganic Chemistry

Working Paper

Eu- and Tb-adsorbed Si3N4 and Ge3N4: Tuning the colours with one luminescent host

Cordula Braun, Liuda Mereacre, Zheng Chen, Adam Slabon, David Vincent, Xavier Rocquefelte, Jean-Francois Halet

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-cvfhh

Theoretical and Computational Chemistry

Working Paper

Composition and electronic structure of Mn3O4 and Co3O4 cathodes in zinc/air batteries: a DFT study

Fernanda Juarez, Hui Yin, Axel Gross

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-h2rrd

Organometallic Chemistry

Working Paper

Evaluating a dispersion of sodium in sodium chloride for the synthesis of low-valent nickel complexes

Elliot Johnson Humphrey, Alan Kennedy, Stephen Sproules, David Nelson

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-mgmw0

Theoretical and Computational Chemistry

Working Paper

Replacing Chemical Intuition by Machine Learning: a Mixed Design of Experiments - Reinforcement Learning Approach to the Construction of Training Sets for Model Hamiltonians

Ruben Staub, Stephan Steinmann

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-6v4n0

Materials Chemistry

Working Paper

Multivariate Analysis of Disorder in Metal–Organic Frameworks

Adam Sapnik, Irene Bechis, Alice Bumstead, Timothy Johnson, Philip Chater, David Keen, Kim Jelfs, Thomas Bennett

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-2zb8k

Analytical Chemistry

Working Paper

The magnetic stir bar as a source of impurities in laboratory blank solutions of the environmental samples subjected to microwave-assisted acid digestion

Vasiliy Rosen, Yuliana Andrushchenko, Einat Zelinger, Orit Gal Garber

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-9wz57

Earth, Space, and Environmental Chemistry

Working Paper

Disparities in Air Pollution Exposure in the United States by Race-Ethnicity and Income, 1990 – 2010

Jiawen Liu, Lara P. Clark, Matthew Bechle, Anjum Hajat, Sun-Young Kim, Allen Robinson, Lianne Sheppard, Adam A. Szpiro, Julian D. Marshall

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-xdh0x-v4

Catalysis

Working Paper

Dual-functional cobalt catalyst enables electrocatalytic allylic C–H alkylation

Ming Chen, Zheng-Jian Wu, Jinshuai Song, Hai-Chao Xu

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-tsk2m-v2

Physical Chemistry

Working Paper

Heterogeneous Pair Approximation of Methanol Oxidation on TiO2 Reveals Two Reaction Pathways

Changhae Andrew Kim, Troy Van Voorhis

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-8bl44

Biological and Medicinal Chemistry

Working Paper

Polymerase-mediated synthesis of artificial RNA-DNA metal base pairs

Fabienne Levi-Acobas, Luke McKenzie, Marcel Hollenstein

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-2d0h6

Materials Chemistry

Working Paper

Explainable Graph Neural Networks for Organic Cages

Qi Yuan, Filip Szczypiński, Kim Jelfs

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-zhcb1

Theoretical and Computational Chemistry

Working Paper

Transformer Neural Network-Based Molecular Optimization Using General Transformations

Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist

Posted

Nov 18, 2021

10.26434/chemrxiv-2021-z8rk6

Biological and Medicinal Chemistry

Working Paper

Amphotericin B Assembles into Seven-Molecule Ion Channels in Membrane Domain

Yuichi Umegawa, Tomoya Yamamoto, Mayank Dixit, Kosuke Funahashi, Sangjae Seo, Yasuo Nakagawa, Taiga Suzuki, Shigeru Matsuoka, Hiroshi Tsuchikawa, Shinya Hanashima, Tohru Oishi, Nobuaki Matsumori, Wataru Shinoda, Michio Murata

Posted

Nov 19, 2021

10.26434/chemrxiv-2021-46790-v2

Materials Chemistry

Working Paper

Dynamic Molecular Switches Drive Negative Memristance Mimicking Synaptic Behavior

christian nijhuis, Yulong Wang, Qian Zhang, Hippolyte Astier, Cameron Nickle, Ziyu Zhang, Andrea Leoncini, Dong-Cheng Qi, Yingmei Han, Enrique del Barco, Damien Thompson

Posted

Nov 19, 2021

10.26434/chemrxiv-2021-mhgfz

Earth, Space, and Environmental Chemistry

Working Paper

Effect of Exterior Home Renovation on Community Lead Hazards: A Pilot Study in South Bend, Indiana

Kyle Moon, Meghanne Tighe, Joshua Brooks, J. Mike Coman, Heidi Beidinger-Burnett, Matthew Sisk, Marya Lieberman

Posted

Nov 19, 2021

10.26434/chemrxiv-2021-sj4p5

Materials Science

Working Paper

Electrical conductivity of Self-assembling Peptide-semiconducting dye Conjugate nanofibre networks

Zainab Makinde, Aakanksha Rani, Taniela Lolohea, Laura Domigan, Duncan McGillivray, Margaret Brimble, David Williams

Posted

Nov 19, 2021

10.26434/chemrxiv-2021-z1b7f

Catalysis

Working Paper

Aerobic Oxidation Reactivity of Well-Defined CoII and CoIII Aminophenol Complexes

Jiaqi Liu, Brian Dolinar, Jessica Hoover

Posted

Nov 19, 2021

10.26434/chemrxiv-2021-0npvq

Materials Science

Working Paper

Triplet Dynamic Nuclear Polarization of Guest Molecules through Induced Fit in a Flexible Metal-Organic Framework

Saiya Fujiwara, Naoto Matsumoto, Koki Nishimura, Nobuo Kimizuka, Kenichiro Tateishi, Tomohiro Uesaka, Nobuhiro Yanai

Posted

Nov 19, 2021

10.26434/chemrxiv-2021-gsq3b

Nanoscience

Working Paper

Ion-mediated charge-charge interactions drive aggregation of surface-functionalized gold nanoparticles

Emanuele Petretto, Quy K. Ong, Francesca Olgiati, Mao Ting, Pablo Campomanes, Francesco Stellacci, Stefano Vanni

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-kq8f0

Polymer Science

Working Paper

Forced unfolding of protein-inspired single-chain random heteropolymers

Zexiang Han, Shayna Hilburg, Alfredo Alexander-Katz

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-zpz3b

Catalysis

Working Paper

Energetic basis of excited-state enzyme design and function

Chi-Yun Lin, Matthew Romei, Irimpan Mathews, Steven Boxer

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-9l2vn-v2

Catalysis

Working Paper

Dynamic Catalysis Fundamentals: I. Fast calculation of limit cycles in dynamic catalysis

Brandon Foley, Neil Razdan

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-10hk4

Biological and Medicinal Chemistry

Working Paper

Medium-Length Lipids Facilitate Cell-Permeability and Bioactivity

Johannes Morstein, Alice Capecchi, Konstantin Hinnah, Jerome Petit-Jacques, Jean-Louis Reymond, Dirk Trauner

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-4r4fc

Organic Chemistry

Working Paper

Activation Mechanism of Nickel(0) N-Heterocyclic Carbene Catalysts Stabilized by Fumarate Ligands

Michael Robo, Amie Frank, Ellen Butler, Alex Nett, Santiago Canellas, John Montgomery, Paul Zimmerman

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-3dgnf

Theoretical and Computational Chemistry

Working Paper

Quasi-Relativistic Calculation of EPR g-Tensors with Derivatives of the Decoupling Transformation, Gauge-Including Atomic Orbitals, and Magnetic Balance

Yannick J. Franzke, Jason M. Yu

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-32gxb

Physical Chemistry

Working Paper

Structure of an ultrathin oxide film solved by machine learning enhanced global optimization

Lindsay Richard Merte, Malthe Kjær Bisbo, Igor Sokolović, Martin Setvín, Benjamin Hagman, Mikhail Shipilin, Michael Schmid, Ulrike Diebold, Edvin Lundgren, Bjørk Hammer

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-mtbq2

Organic Chemistry

Working Paper

Aldehyde-Catalyzed Carboxylate Exchange in a-Amino Acids with Isotopically Labeled CO2

Odey Bsharat, Michael Doyle, Maxime Munch, Braeden Mair, Christopher Cooze, Volker Derdau, Armin Bauer, Duanyang Kong, Benjamin Rotstein, Rylan Lundgren

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-j4prf

Organometallic Chemistry

Working Paper

Elucidating the Mechanism of Excited State Bond Homolysis in Nickel–Bipyridine Photoredox Catalysts

David Cagan, Daniel Bím, Breno Silva, Nathanael Kazmierczak, Brendon McNicholas, Ryan Hadt

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-g0dc2

Polymer Science

Working Paper

Metal-Free Polymerizations of Microencapsulated Activated Alkynes for Autonomous Damage Visualization of Polymers

Ting Han, Shusheng Chen, Xinnan Wang, Xinyao Fu, Haifei Wen, Zaiyu Wang, Dong Wang, Anjun Qin, Jinglei Yang, Ben Zhong Tang

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-r5gb6

Biological and Medicinal Chemistry

Working Paper

Biosynthesis-Guided Discovery of Enteropeptins, Unusual Sactipeptides Containing an N-Methylornithine

Kenzie A. Clark, Brett C. Covington, Mohammad R. Seyedsayamdost

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-jnv18

Theoretical and Computational Chemistry

Working Paper

Comparison of coarse-grained and all-atom representations by explicit energy landscape explorations

Yuxin Ma, Antoine Monsavior, Samuela Pasquali, Konstantin Roeder

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-blvfj

Catalysis

Working Paper

On the electro-oxidation of small organic molecules: towards a fuel cell catalyst testing platform

Damin Zhang, Jia Du, Jonathan Quinson, Matthias Arenz

Posted

Nov 22, 2021

10.26434/chemrxiv-2021-j5vb5-v2

Theoretical and Computational Chemistry

Working Paper

Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states

Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-3l4zh

Theoretical and Computational Chemistry

Working Paper

Quantum alchemy beyond singlets: Bonding in diatomic molecules with hydrogen

Emily Eikey, Alex Maldonado, Charles Griego, Guido Falk von Rudorff, John Keith

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-pt5gd

Biological and Medicinal Chemistry

Working Paper

Design and synthesis of novel orexin 2 receptor agonists based on naphthalene skeleton

Tsubasa Hino, Tsuyoshi Saitoh, Yasuyuki Nagumo, Naoshi Yamamoto, Noriki Kutsumura, Yoko Irukayama-Tomobe, Yukiko Ishikawa, Ryuji Tanimura, Masashi Yanagisawa, Hiroshi Nagase

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-850lc

Catalysis

Working Paper

Hydrogenation of CO/CO2 mixtures under unsteady-state conditions: Effect of the carbon oxides on the dynamic methanation process

Dominik Meyer, Jens Friedland, Jannik Schumacher, Max Gäßler, Robert Güttel

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-pzfrv

Organic Chemistry

Working Paper

Pseudo High-Throughput Development and Optimization of the Electrochemical Oxidation of Sensitive Propargylic Benzylic Alco-hols

Chad Hatch, Maxwell Martin, Danielle Beam, Glenn Yap, Matthew Von Bargen, Joel Rosenthal, William Chain

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-z6xb5

Materials Chemistry

Working Paper

Stable dinitrile end-capped closed-shell non-quinodimethane as donor, acceptor and additive of organic solar cells

Liang weixuan, Liu Peng, Zhang Yiheng, Zhu weiya, Tao Xinyang, He Zhicai, Li Yuan

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-plssb-v2

Biological and Medicinal Chemistry

Working Paper

Amantadine Variant - Aryl Conjugates that Inhibit Multiple Amantadine Resistant M2 Mutant Influenza A Viruses

Christina Tzitzoglaki, Anja Hoffmann, Andreea Turcu, Christos Liolios, Patrick Schmerer, Chunlong Ma, Jun Wang, Santiago Vázquez, Michaela Schmidtke, Antonios Kolocouris

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-42fvb

Materials Chemistry

Working Paper

Mixed valence Sn doped (CH3NH3)3Bi2Br9 produced by mechanochemical synthesis

Xiaohan Jia, Yuhan Liu, Robin Perry, Ivan Parkin, Robert Palgrave

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-mr4lb

Catalysis

Working Paper

Which bridge to cross, which mountain to climb – Supramolecular Photocatalysis Outpacing Conventional Catalysis

Linda Zedler, Pascal Wintergerst, Alexander Mengele, Carolin Müller, Chunyu Li, Benjamin Dietzek-Ivanšić, Sven Rau

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-q1f7k

Catalysis

Working Paper

Anion-π Catalysis Enabled by the Mechanical Bond

John Maynard, Bartomeu Galmés, Athanasios Stergiou, Mark Symes, Antonio Frontera, Steve Goldup

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-r591n

Chemical Engineering and Industrial Chemistry

Working Paper

Elucidating morphological effects in membrane mineral fouling using real-time particle imaging and impedance spectroscopy

Chidiebere S. Nnebuo, Denise Hambsch, Oded Nir

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-6v8f0

Inorganic Chemistry

Working Paper

Chirality and accurate structure models by exploiting dynamical effects in continuous-rotation 3D ED data

Paul Klar, Yasar Krysiak, Hongyi Xu, Gwladys Steciuk, Jung Cho, Xiaodong Zou, Lukas Palatinus

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-4jh14

Organic Chemistry

Working Paper

Incommensurate phase in Λ-cobalt (III) sepulchrate trinitrate governed by highly competitive N–H···O and C–H···O hydrogen bond networks

Somnath Dey, Andreas Schönleber, Sander van Smaalen, Wolfgang Morgenroth, Finn Krebs Larsen

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-jcw85

Analytical Chemistry

Working Paper

Selective extraction of biomolecules using a bidirectional flow filter

Vesna Bacheva, Federico Paratore, Maya Dolev, Baruch Rofman, Govind Kaigala, Moran Bercovici

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-gjt11

Energy

Working Paper

Impedance-based forecasting of battery performance amid uneven usage

Penelope Jones, Ulrich Stimming, Alpha Lee

Posted

Nov 23, 2021

10.26434/chemrxiv-2021-2kxxt

Energy

Working Paper

Low-Voltage Hydrogen Peroxide Electrolyzer for Highly Efficient Power-to-Hydrogen Conversion

Ruimin Ding, Chang Liu, Jie Yang, Shanshan Liu, Qinchao Xu, Junfen Li, Xi Yin

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-9dmp4

Inorganic Chemistry

Working Paper

Electrochemical Studies of Chlorine Containing Silanes

Mark Hoddenbagh, Daniel Foucher, Dennis Worsfold

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-0hjxl

Biological and Medicinal Chemistry

Working Paper

Stereochemical engineering of a peptide macrocycle allosteric inhibitor of phospho-Akt2 controls cell penetration by fine-tuning macrocycle-cell membrane interactions

Arundhati Nag, Amirhossein Mafi, Samir Das, Mary Beth Yu, Belen Alvarez-Villalonga, William Goddard, James Heath

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-kldh7

Polymer Science

Working Paper

Fabrication and Nanoscale Properties of PEDOT:PSS Conducting Polymer Nanospheres

Matteo Sanviti, Angel Alegria, Daniel E Martínez-Tong

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-1c94g-v2

Catalysis

Working Paper

Tropane and Related Alkaloid Skeletons via a Radical [3+3]-Annulation Process

Eloïse Colson, Julie Andrez, Ali Dabbous, Frabrice Dénès, Vincent Maurel, Jean-Marie Mouesca, Philippe Renaud

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-gq1jb-v2

Theoretical and Computational Chemistry

Working Paper

Surface Stability and Morphology of Calcium Phosphate Tuned by pH Values and Lactic Acid Additives: Theoretical and Experimental Study

Hongwei Chen, Changchang Lv, Lin Guo, Ming Ma, Xiangfeng Li, Zhengyi Lan, Jun Huo, Hao Dong, Xiangdong Zhu, Qiang Zhu, Yuming Gu, Ziteng Liu, Jianjun Liu, Hangrong Chen, Xuefeng Guo, Jing Ma

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-r69b0-v2

Catalysis

Working Paper

A Chemo- and Regioselective Tandem [3+2]Heteroannulation Strategy for Carbazole Synthesis: Synergizing Two Mechanistically Distinct Bond-Forming Processes

Glenn Burley, Emma Campbell, Andrea Taladriz-Sender, Olivia Paisley, Alan Kennedy, Jacob Bush

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-ddz6x

Organic Chemistry

Working Paper

Enhanced N-directed Electrophilic C-H Borylation Generates BN-[5]- and [6]-helicenes with Improved Photophysical Properties

Kang Yuan, Daniel Volland, Sven Kirschner, Marina Uzelac, Gary Nichol, Agnieszka Nowak-Krol, Michael Ingleson

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-xnr5j

Materials Chemistry

Working Paper

Size-Dependent Properties of Solution-Processable Conductive MOF Nanocrystals

Checkers Marshall, Liam Twight, Josh Dvorak, Alexandra Overland, Carl Brozek

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-cxxlq

Inorganic Chemistry

Working Paper

Conversion of Electrochemically Deposited Aragonite Crystallites to Perovskite through In Situ Ion Exchange

William Leal, Caroline Bergeron, Tyler Rutherford, Marek Majewski

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-0l1jl

Biological and Medicinal Chemistry

Working Paper

Investigation of Carboxylic Acid Isosteres for Inhibition of the Human SIRT5 Lysine Deacylase Enzyme

Nima Rajabi, Alexander L. Nielsen, Tobias N. Hansen, Huy T. Nguyen, Michael Bæk, Julie E. Bolding, Oskar Ø. Bahlke, Sylvester E. G. Petersen, Christian R. O. Bartling, Kristian Strømgaard, Christian Adam Olsen

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-29rtf

Theoretical and Computational Chemistry

Working Paper

EnzyHTP: A High-Throughput Computational Platform for Enzyme Modeling

Qianzhen Shao, Yaoyukun Jiang, Zhongyue Yang

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-f9sf1

Catalysis

Working Paper

Catalytic CO2/CO Reduction: Gas, Aqueous and Aprotic phase

Alexander Bagger, Oliver Christensen, Vladislav Ivanistsev, Jan Rossmeisl

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-rrrlh

Theoretical and Computational Chemistry

Working Paper

Regularized Second-Order Correlation Methods for Extended Systems

Elisabeth Keller, Theodoros Tsatsoulis, Karsten Reuter, Johannes T. Margraf

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-pngcz

Biological and Medicinal Chemistry

Working Paper

Novel Pyrazolo[3,4-c]pyridine Antagonists with Nanomolar affinity for A1 / A3 Adenosine Receptors: Binding Kinetics and Exploration of their Binding Profile Using Mutagenesis Experiments, MD simulations and TI/MD calculations

Margarita Stampelou, Anna Suchankova, Efpraxia Tzortzini, Lakshiv Dhingra, Kerry Barkan, Nikolaos Lougiakis, Panagiotis Marakos, Nikole Pouli, Graham Ladds, Antonios Kolocouris

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-j18mg-v4

Theoretical and Computational Chemistry

Working Paper

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

Ke Chen, Christian Kunkel, Karsten Reuter, Johannes T. Margraf

Posted

Nov 24, 2021

10.26434/chemrxiv-2021-qn823

Theoretical and Computational Chemistry

Working Paper

Kernel Charge Equilibration: Efficient and Accurate Prediction of Molecular Dipole Moments with a Machine-Learning Enhanced Electron Density Model

Carsten Staacke, Simon Wengert, Christian Kunkel, Gábor Csányi, Karsten Reuter, Johannes T. Margraf

Posted

Nov 25, 2021

10.26434/chemrxiv-2021-73w0p

Theoretical and Computational Chemistry

Working Paper

Updated Prediction of Aggregators and Assay Interfering Substructures in Food Compounds

Andres Sanchez-Ruiz, Gonzalo Colmenarejo

Posted

Nov 25, 2021

10.26434/chemrxiv-2021-hdx4p

Theoretical and Computational Chemistry

Working Paper

How much entropy is contained in NMR relaxation parameters?

Falk Hoffmann, Frans A. A. Mulder, Lars V. Schäfer

Posted

Nov 25, 2021

10.26434/chemrxiv-2021-l686w-v2

Physical Chemistry

Working Paper

Single Level Tunneling Model for Molecular Junctions: Evaluating the Simulation Methods

Esther Martine, Xianneng Song, Xi Yu, Wenping Hu

Posted

Nov 25, 2021

10.26434/chemrxiv-2021-m02zw-v2

Inorganic Chemistry

Working Paper

Construction of Stable Metal-Organic Framework Platforms Embedding N-Heterocyclic Carbene Metal Complexes for Selective Catalysis

Hyunyong Kim, Hyunseok Kim, Kimoon Kim, Eunsung Lee

Posted

Nov 25, 2021

10.26434/chemrxiv-2021-t6lcq-v2

Earth, Space, and Environmental Chemistry

Working Paper

Should India move towards vehicle electrification? Assessing life-cycle greenhouse gas and criteria air pollutant emissions of alternative and conventional fuel vehicles in India.

Tapas Peshin, Shayak Sengupta, Inês Azevedo

Posted

Nov 25, 2021

10.26434/chemrxiv-2021-l0lrr

Energy

Working Paper

Highly Stable Low Redox Potential Quinone for Aqueous Flow Batteries

Min Wu, Meisam Bahari, Yan Jing, Kiana Amini, Eric Fell, Thomas George, Roy Gordon, Michael Aziz

Posted

Nov 25, 2021

10.26434/chemrxiv-2021-rjzdn

Biological and Medicinal Chemistry

Working Paper

Expanding the scope of prenylated 1,2,3-triazoles as new antiparasitic drug candidates

Renzo Carlucci, Gabriel Di Gresia, Babu Tekwani, Shabana Khan, Guillermo Labadie

Posted

Nov 25, 2021

10.26434/chemrxiv-2021-vkqw0

Polymer Science

Working Paper

Synthesis and Evaluation of a Library of Alternating Amphipathic Copolymers to Solubilize and Study Membrane Proteins

Adrian H. Kopf, Odette Lijding, Barend O. W. Elenbaas, Martijn C. Koorengevel, Justyna M. Dobruchowska, Cornelis A. van Walree, J. Antoinette Killian

Posted

Nov 25, 2021

Archive November 2021

High-throughput Calculation of Atomic Planar Density for Compounds

Papyrus - A large scale curated dataset aimed at bioactivity predictions

Immobilized cellulose nanospheres in lateral flow immunoassay enable rapid nucleocapsid antigen-based diagnosis of SARS-CoV-2 from salivary samples

Programmable cell-free transcriptional switches for antibodies detection

Aptamers for Detection and Diagnostics (ADD): Can mobile systems linked to biosensors support molecular diagnostics of SARS-CoV-2? Should molecular medicine explore multiple alternatives as adjuvants to or replacement for traditional and non-traditional vaccines?

Designer Compartment for Artificial Metalloenzymes through Controlled Liquid-Liquid Phase Separation

Pt(II)-Coordinated Tricomponent Self-Assemblies of Tetrapyridyl Porphyrin and Dicarboxylate Ligands: Are They 3D Prisms or 2D Bow Ties?

Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study

Selective solvent conditions influence sequence development and supramolecular assembly in step-growth copolymerization

Use of Marine biotoxins to modulate the tyrosine kinase domain of the human epidermal growth factor receptor

Regiocontrolled Allylic Functionalization of Internal Alkene via Selenium-pi-Acid Catalysis Guided by Boron Substitution

Hydrophobic association and solvation of neopentane in Urea, TMAO and Urea-TMAO solution

Probing a Local Viscosity Change at the Nematic-Isotropic Liquid Crystal Phase Transition by a Ratiometric Flapping Fluorophore

Molecular Alignment of a Meta-Aramid on Carbon Nanotubes by In-Situ Interfacial Polymerization.

Freeze-Float System for High-throughput Measurement of Ice Nucleation

Iron Complexes of a Proton-Responsive SCS Pincer Ligand with Sensitive Electronic Structure

Albumin nanoparticles loaded with hemin as peroxidase mimics for immunoassay

On-chip Direct Laser Writing of PAN-based Carbon Supercapacitor Electrodes

Environment-dependent Emission Tuning in the Multicolor Nitrogen-doped Carbon Quantum Dots

Star-Polymer-DNA Gels Showing Highly Predictable and Tunable Mechanical Responses

Mechanochemical Ring-Opening Metathesis Polymerization: Development, Scope, and Mechano-Only Copolymer Synthesis

Cation-responsive and photocleavable hydrogels from non-canonical amphiphilic DNA nanostructures

How to Characterize Amorphous Shapes: The Tale of a Reverse Micelle

A Computational Descriptor Analysis on Excited State Behaviours of a Series of TADF and Non-TADF Compounds

Generative AI Design and Exploration of Nucleoside Analogs

Spin-component-scaled and dispersion-corrected second-order Møller-Plesset perturbation theory: A path toward chemical accuracy

Quantitative spatiotemporal mapping of thermal runaway propagation rates in lithium-ion cells using cross-correlated Gabor filtering

Controlled sequential assembly of metal-organic polyhedra into colloidal gels with high chemical complexity

Control and Monitoring of Temperature in 3D-Printed Circular Disk Reactors for Continuous Flow Photochemistry using Raspberry Pi Based Software

Native mass spectrometry guided screening identifies hit fragments for HOP-HSP90 PPI inhibition

Phosphorescence Enables Identification of Electronic State for Acridinium Salt in Solutions

Naive Bayes classification model for isotopologue detection in LC-HRMS data

Paper Spray Ionisation Ion Mobility Mass Spectrometry of Sebum Classifies Biomarker Classes for the Diagnosis of Parkinson’s Disease

Dimeric cyclobutane formation under continuous flow conditions using organophotoredox catalysed [2+2]-cycloaddition

Tandem Friedel-Crafts-Alkylation-Enantioselective-Protonation by Artificial Enzyme Iminium Catalysis

In Situ Synthesis of Phenoxazine Dyes in Water: A Cutting-Edge Strategy to "Turn-On" Fluorogenic and Chromogenic Detection of Nitric Oxide

Omniligase-1-mediated ligation for insulin analog synthesis in solu-tion and on phage surface

Vacancy-Stabilized Superionic State in Na3 – xSb1 – xWxS4

Surfactant-free syntheses and pair distribution function analysis of osmium nanoparticles

Evidence for Charge Delocalization in Diazafluorene Ligands Supporting Low-Valent [Cp*Rh] Complexes

Beyond Janus Geometry: Characterization of Flow Fields Around Nonspherical Photocatalytic Microswimmers

How Globally Aromatic Are Six-Porphyrin Nanorings?

Mixed Halide Bulk Perovskite Triplet Sensitizers: Interplay between Band Alignment, Mid-gap Traps and Phonons

Internal and external catalysis in boronic ester networks

Site correlations, capacitance, and polarizability from protein protonisation fluctuations

Electrochemical and Molecular Assessment of Quinones as CO2-Binding Redox Molecules for Carbon Capture

Difluoroalkylation of tertiary amides and lactams by an iridium-catalyzed reductive Reformatsky reaction

Membrane mixing and dynamics in hybrid POPC/PBd-PEO lipid/block co-polymer giant vesicles

Probing tricarbocyanine dyes for targeted delivery of anthracyclines

Carbonate-Catalyzed Reverse Water-Gas Shift to Produce Gas Fermentation Feedstocks for Renewable Liquid Fuel Synthesis

Assignment-free chirality detection in unknown samples via microwave three-wave mixing

Tetra(hetero)arylated Cyclopentadienone Iron Tricarbonyl Complexes for Noble Metal-free Photocatalytic Hydrogen Generation

A High Temperature Lithium Metal-Air Primary Battery Based on Solid Electrolytes and Molten Salt

Co-harvesting Solar Energy with Ambient Heat and On-Demand Release of Thermal Energy Below 0 oC Through Visible-Light-Controlled Photochemical Phase Transitions of Azopyrazoles

Tensin Phosphatase-Like System of Hantavirus Facilitates Membrane Fusion to Disrupt Vascular permeability

Asymmetric Addition of Allylsilanes to Aldehydes – A Cr/Photoredox Dual Catalytic Approach Complementing the Hosomi–Sakurai Reaction

A fluorinated 2D magnetic coordination polymer

Organic Photovoltaic Efficiency Predictor: Data-Driven Predictions of Power Conversion Efficiencies of Non-Fullerene Acceptor Organic Solar Cells

Thickness of graphene oxide-based materials as a control parameter

CASPT2 molecular geometries of Fe(II) spin-crossover complexes

Contra-Thermodynamic Positional Isomerization of Olefins

A manipulative activity for exploring effective nuclear charge (Zeff)

Electrochemical cobalt-catalyzed selective carboxylation of benzyl halides with CO2 enabled by low-coordinate cobalt electrocatalysts

Absorption and scattering in perfect thermal radiation absorber-emitter metasurfaces

Metasurfaces as energy valves for sustainable energy management

Non-natural protein-protein communication mediated by a DNA-based, antibody-responsive device

Metal-Free Z-Selective Allylic C-H Nitrogenation, Oxygenation, and Carbonation of Alkenes by Thianthrenation

Functional reconstitution of the insect odorant receptor co-receptor in a tethered lipid bilayer membrane

Heterologous Biosynthesis and Genomics-Driven Derivatization of Fungal Bioactive Sesterterpenoid Variecolin

Reviving the Coordination Chemistry of Sulfonium Cations

An Optical Probe for Real-Time Monitoring of Self-Replicator Emergence and Distinguishing between Replicators

Resistive Pulse Sensing with Micro-fabricated Nanopores (NP-RPS) for Sub-micron Biomolecule and Bionanoparticle Analysis

Protein unfolding in freeze frames: intermediate states are revealed by variable temperature ion mobility-mass spectrometry.

Solar-thermal production of graphitic carbon and hydrogen via methane decomposition

Ring-Opening Fluorination of Bicyclic Azaarenes

Spatiotemporal urban water profiling for the assessment of environmental and public exposure to antimicrobials (antibiotics, antifungals, and antivirals) in the Eerste River Catchment, South Africa

Flexible boundary layer using exchange for embedding theories. I. Theory and implementation

Flexible boundary layer using exchange for embedding theories. II. QM/MM dynamics of the hydrated electron

Reversing RAFT Polymerization: Near-Quantitative Monomer Generation via a Catalyst-Free Depolymerization Approach