Archive | ChemRxiv | Cambridge Open Engage

Biological and Medicinal Chemistry

Working Paper

Donepezil and Memantine Derivatives for Dual-Function and Prodrug Applications in Alzheimer’s Disease

Karna Terpstra, Citlali Gutiérrez, Kai Gui, Liviu Mirica

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-f9pnk

Theoretical and Computational Chemistry

Working Paper

Efficient Conformer Identification with OpenBabel: A Benchmark Workflow Using Oligothiophenes and Y6

Anna Elmanova, Martin Presselt

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-5rf05

Organic Chemistry

Working Paper

A straightforward approach to long forgotten acetophenone-derived bis-Mannich bases: synthesis, mechanistic studies, pharmacophore potential and unique trapping of N-nucleophiles in aqueous media

Ekaterina S. Kudriashova, Margarita A. Yarushina, Ilya I. Vorobyov, Ekaterina A. Fedotova, Elizaveta M. Pnachina, Yuri V. Skornyakov, Alexander V. Mitin, Vsevolod V. Kuzmichev, Ivan D. Grishin, Alexey Yu. Fedorov, Vasilii Otvagin

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-cqcn5

Theoretical and Computational Chemistry

Working Paper

Towards the ‘Gold Standard’ in Bootstrap Embedding

Yi Sun

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-xf3qq

Energy

Working Paper

Pilot-line LMFP anodefree pouch cells: a scalable, low cost, energy dense Lithium battery

Gerard Bree, Daniela Proprentner, Galo Paez-Fajardo, Veronika Majherova, Eleni Fiamegkou, Louis Piper

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-9s3m7

Theoretical and Computational Chemistry

Working Paper

AUTOMATED STRUCTURAL REFINEMENT OF DOCKED COMPLEXES IN CYTOCHROME P450 USING MOLECULAR DYNAMICS

Przemysław Grenda, Martyna Ogoś, Eugen Hruška

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-mvv4k

Theoretical and Computational Chemistry

Working Paper

Deep learning-enabled discovery of low-melting-point ionic liquids

Gaopeng Ren, Austin Mroz, Frederik Philippi, Tom Welton, Kim Jelfs

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-mzwd4

Physical Chemistry

Working Paper

Impacts of Quinone Structure on Trade-Offs Between Redox Potential and CO2 Binding Strength

Jack Taylor, Alexander Forse, Alex Thom

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-c5sbv

Theoretical and Computational Chemistry

Working Paper

The significance of lipid membrane curvature and lipid order for nano-C60 uptake

Ankush Singhal, T.J.J. Daalen, G.J. Agur Sevink

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-tfv7x

Inorganic Chemistry

Working Paper

Surface-engineered Cu-substituted CeO2 Nanocatalysts for Low-temperature CO Oxidation

Xiaochao Wu, Gunjana Yadav, Maria Meledina, Dileep Krishnan, Maarten Wirix, Daen Jannis, Cigdem Ozsoy-Keskinbora, Ahed Abouserie, Daniel Röhrens, Michael Noyong, Felix Ott, Fabian Fink, Sonja Herres-Pawlis, Regina Palkovits, Paolo Longo, David N. Mueller, Abhishek Khetan, Ulrich Simon

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-199h3

Organic Chemistry

Working Paper

Practical Synthesis of Pyrazol-4-thiols

Vladimir Bozhanov, Dmytro Bohdan, Oleksandr Borysov, Sergiy Vlasov, Serhiy Ryabukhin, Dmytro Volochnyuk

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-6mpfm

Physical Chemistry

Working Paper

Photorelaxation via Water-Mediated Electron Transfer in Fully Solvated Heptazine

Laure de Thieulloy, Robson Oliboni, Piotr de Silva, Luis G. C. Rego

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-dbpfp

Catalysis

Working Paper

Development, Application, and Mechanistic Interrogation of a Dual Ni Catalysis Approach to Photoredox-Based C(sp3)–C(sp3) Cross-Coupling

Erin Bucci, Melecio Perea, Remy Lalisse, Poulami Mukherjee, T. Judah Raab, Lakshmy Kannadi Valloli, Daniel Min, Matthew Bird, Osvaldo Gutierrez, Abigail Doyle

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-xjl6p

Energy

Working Paper

Dendrite initiation and deflection in biaxially compressed solid electrolytes

Teng Cui, Sunny Wang, Samuel Lee, Eddie Barks, John Cattermull, Celeste Melamed, Zhelong Jiang, Leah Narun, Yan-Kai Tzeng, Seung Hyan Kim, Xin Xu, Geoff McConohy, Paul Wallace, Andrew C. Lee, Xiao Cui, Joon-Hyung Lee, William C. Chueh, X. Wendy Gu

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-33sl7

Energy

Working Paper

Designer diffusion media microstructures enhance polymer electrolyte fuel cell performance

Rens J. Horst, Ralph van der Linde, Rémy R. Jacquemond, Baichen Liu, Antoni Forner-Cuenca

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-j3jkh

Biological and Medicinal Chemistry

Working Paper

SMARTDock: A toolkit for the automated development of target-specific scoring functions using bioactivity data

Felipe Victoria-Munoz, Norberto Sanchez-Cruz, Oliver Koch

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-3zt8r

Materials Chemistry

Working Paper

Pure chitosan microfluidic spinning affords modular core-sheath fibers and hand-crafted 3D scaffolds with enhanced fibroblasts compatibility

Ishneet Kaur, Alejandro Forigua, Hatem Titi, Audrey Moores, Chris Moraes

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-578z7

Polymer Science

Working Paper

Data Driven Stereoselective Cationic Polymerization

Caleb Kozuszek, Cole Sorensen, Frank Leibfarth

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-41p48

Physical Chemistry

Working Paper

Dynamics of Kaolinite and Quartz Nanoparticles with Surfactant - On Reservoir and Biomedical Fluids

Mafiz Uddin

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-pkk8z

Organometallic Chemistry

Working Paper

Cis versus Trans C-F Activation of Hexafluorobenzene with N-heterocyclic Carbene Ni(0) Complexes

Ethan B. Chavarin, Zoe Y. Marr, Adrian Torres, Justin T. Cortez, Jacob P. Brannon, Neil Chan, Andressa Antonini Bertolazzo, Nicholas D. Ball, S. Chantal E. Stieber

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-c1ntg

Analytical Chemistry

Working Paper

High-Performance Urease-BTB/Silicalite Optical Biosensor for Real-Time Urea Detection

Julinton Sianturi, Dhony Hermanto, Rochmad Krissanjaya, Nurul Ismillayli, Lisa Savitri, Rasyadan Probojati, Aga Masyhuri

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-5kzsk

Biological and Medicinal Chemistry

Working Paper

From Concept to Chemistry: Integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planning

Gökçe Geylan, Mikhail Kabeshov, Samuel Genheden, Christos Kannas, Thierry Kogej, Leonardo De Maria, Florian David, Ola Engkvist

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-jtwn1

Materials Science

Working Paper

A platform for the formation of uniform DNA condensate droplets using vibration-induced local vortices

Zhitai Huang, Kanji Kaneko, Ryotaro Yoneyama, Tomoya Maruyama, Takeshi Hayakawa, Masahiro Takinoue, Hiroaki Suzuki

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-v00bx

Organic Chemistry

Working Paper

Synthesis for β-meso quadruply fused porphyrins

Markose Joshy, Venkataramanarao Anand

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-j13mj

Materials Science

Working Paper

NanoChef: AI Framework for Simultaneous Optimization of Synthesis Sequences and Reaction Conditions at Autonomous Laboratories

Hyuk Jun Yoo, Daeho Kim, Sehyuk Yim, Sang Soo Han

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-96bmc-v2

Theoretical and Computational Chemistry

Working Paper

Benchmark Calculations Of Vertical Excitation Energies For Medium-sized Molecules Using Unitary Coupled-Cluster Based Polarization Propagator Theory

Huan Yu, Yu Zhang, Junzi Liu

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-tmtfz-v2

Physical Chemistry

Working Paper

Atomic Trajectories of a Bimolecular Reaction Visualized by Ultrafast Electron Diffraction

R. Patrick Xian, Stuart A. Hayes, Gastón Corthey, Carole A. Morrison, Alexander Marx, Hazem Daoud, Cheng Lu, R. J. Dwayne Miller

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2025-j2m79-v2

Materials Science

Working Paper

Pushing the limits of Taylor’s theory: Using deformation in steady, pressure-driven fluidic flows to measure surface tension at high throughput

Evyatar Shaulsky, Sabrina Marnoto, Avi J. Patel, Sara M. Hashmi

Version undefined posted 01 July 2025

Posted

Jul 01, 2025

10.26434/chemrxiv-2024-p8fz6-v3

Biological and Medicinal Chemistry

Working Paper

Delineating structural functionalities of lenacapavir amenable to modifications for targeting emerging drug-resistant HIV-1 capsid variants.

Daniel Adu-Ampratwum, Arun S. Annamalai, Tung Dinh, Jeffrey R. Lockwood, Ross H. Bockbrader, Reed Haney, Mamuka Kvaratskhelia, James R. Fuchs

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-2k94j

Biological and Medicinal Chemistry

Working Paper

Development and Evaluation of High Affinity Peptide-Drug Conjugate Ligands for the TRIM24 PHD and Bromodomain

Michael Platt, Ekaterina Kot, Louise Martin, Antoine Wallabrègue, Liwen Song, Alistair Boyd, Lizbé Koekemoer, Ester Hammond, Stuart Conway

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-99b6t

Biological and Medicinal Chemistry

Working Paper

Modeling Renal Clearance of Drugs- Application to Age-Related Pharmacokinetics of Daptomycin

Akanksha Prasad

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-2wr45

Biological and Medicinal Chemistry

Working Paper

Microalgae-Mediated Synthesis of Functionalized Gold Nanoparticles with High Photothermal Stability

Reham Samir Hamida, Shingo Sotoma, James Chen Yong Kah, Yoshie Harada, Madoka Suzuki

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-nn5w8

Energy

Working Paper

Singlet Fission c-Si Solar Cells: Beyond Tetracene

Alexander Baldacchino, Matthew Brett, Ben Carwithen, Shona McNab, Jingnan Tong, Victor Zhang, Nathan Chang, Alison Ciesla, Damon de Clercq, Simona Campomolla, Miles Collins, Jessica Jiang, Munavvar Kavungathodi, Alvin Mo, Phoebe Pearce, Bram Hoex, Dane McCamey, Michael Nielsen, Jon Beves, Nicholas Ekins-Daukes, Timothy Schmidt, Murad Tayebjee

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-f5fh8

Materials Science

Working Paper

A simple solution to imaging of bioprinted constructs

Sönke Menke, Hanne Hjorth Tønnesen, Tomasz Jüngst, Krister Gjestvang Grønlien

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-ww9wr

Nanoscience

Working Paper

Robust Delocalized Frenkel Excitons in Two-Dimensional Supramolecular Assemblies

Alexey V. Kuevda, Pieter J. Brongers, Mónica K. Espinoza Cangahuala, Sundar Raj Krishnaswamy, Carlo Fasting, Steffen Ernst, Kai Licha, Thomas L.C. Jansen, Maxim S. Pshenichnikov

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-p4jrf

Theoretical and Computational Chemistry

Working Paper

Extrapolating Beyond C60: Advancing Prediction of Fullerene Isomers with FullereneNet

Bin Liu, Jirui Jin, Mingjie Liu

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-55cdh

Catalysis

Working Paper

Click Heterogenization of Phosphines Furnishes Recyclable Hydroformylation Catalysts that Reproduce Homogeneous Performance

Junjun Chen, Christophe Fares, Aamir Abbas, Constanze Neumann

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-wpt9h

Inorganic Chemistry

Working Paper

A Crystalline Bismuth(II) Radical Anion: Synthesis, Characterization and Reactivity

Sotirios Pavlidis, Christian Teutloff, Ana Guilherme Buzanich, Konstantin B. Krause, Franziska Emmerling, Robert Bittl, Josh Abbenseth

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-lsl0n

Materials Science

Working Paper

Structural and Electrochemical behaviour of Bilayer Manganite LaSr2Mn2O6.96 Cathode for all-solid-state Fluoride Ion Batteries

Vanita Vanita, Roland Schoch, Pascal Puphal, Hasan Yilmaz, Matthias Bauer, Oliver Clemens

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-sdj3z

Theoretical and Computational Chemistry

Working Paper

DFT Investigation of 1-Hydroxycyclohexyl Phenyl Ketone (Irgacure 184): Unraveling Molecular Structure and Chemical Reactivity

MANJEET BHATIA

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-0sd2r

Polymer Science

Working Paper

Thermoresponsive and Flow Behavior of Hyperbranched Polymers from Monomer-Initiator Conjugates

Konpal Raheja, Alexey Shorin, Dillon Gagnon, Regan Lutz, Bablu Hasan, Mrigank Singh, Shane M. Parker, Svetlana Morozova, Metin Karayilan

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-btj2g

Organic Chemistry

Working Paper

Exploring the Impact of the Presence of 9,9’-Spirobifluorene Moieties on the Performance of Carbonyl-based Multiresonant Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes

Janine Haug, Sen Wu, Hassan Hafeez, Maximilian Schustek, Mahni Fatahi, Yannik Woordes, Martin Nieger, Olaf Fuhr, Burkhard Luy, Ifor Samuel, Stefan Bräse, Eli Zysman-Colman

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-6lxnw

Theoretical and Computational Chemistry

Working Paper

Redox potentials and solvation free energies from an efficient electrostatic embedding QM/MM thermodynamic integration approach

Simone Bonfrate, Nicolas Ferré, Miquel Huix-Rotllant

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-s31pf-v2

Materials Chemistry

Working Paper

Photochemical Access to BN-Benzvalenes: A Route to Heteroatom-Enriched Valence Isomers

Cristian J. Guerra, Yeray A. Rodríguez-Núñez, Efraín Polo-Cuadrado, Leandro Ayarde-Henríquez, Diana B. Ramírez, Adolfo E. Ensuncho

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-k90bg-v3

Catalysis

Working Paper

PCET beyond Simple pKa-Related Base Effects: Unlocking Inaccessible Substrates for Direct Intermolecular Photocatalytic Ring-Opening Remote Alkylative C-C Functionalization of Cycloalkanols

Michael Klimkait, Nele Berg, Ruth Gschwind, Kirsten Zeitler

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-j62j0-v2

Theoretical and Computational Chemistry

Working Paper

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Matthew S. Johnson, Hao-Wei Pang, Anna C. Doner, William H. Green, Judit Zador

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2024-vbh8g-v2

Physical Chemistry

Working Paper

Salt Effect on DNA Denaturation

Daniel A. Ostrovsky, Mikhail V. Ostrovsky

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-kd4z0-v2

Biological and Medicinal Chemistry

Working Paper

ADMETrix: ADMET-Driven De Novo Molecular Generation

Nikolaos Mourdoukoutas, Aigli Korfiati, Vasilis Pitsikalis

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-3x5nq-v2

Organic Chemistry

Working Paper

Point to Axial Chirality Transfer: Asymmetric Synthesis of Substi-tuted 1-Aza-Spiro [2,3]-Hexanes and Spiro Thiazolidinethiones

Mahesh Gadhave, Gangarajulu Kesavulu

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-blsbj-v3

Inorganic Chemistry

Working Paper

Structural Dependence of Catenand Effect: Thermodynamic and Kinetic Modulation of Catenane Coordination Properties via Ring-size and Exocyclic Substituent Variation

Yulin Deng, Zigang Lu, Samuel Kin-Man Lai, Man Pang Tang, Xiaoyong Mo, Shan He, David Lee Phillips, Edmund Chun Ming Tse, Ho Yu Au-Yeung

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2024-tdjrk-v2

Theoretical and Computational Chemistry

Working Paper

Extrapolating Local Coupled Cluster Calculations Toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters

Yosef Knattrup, Jonas Elm

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-704l3-v2

Biological and Medicinal Chemistry

Working Paper

Bispecific DNA-Peptide Probes for Targeting Receptor Pairs on Live Cells

Pritam Ghosh, Huyen Tithu Dinh, Alen Kocak, Amal Homer, Peter Bou-Dip, Sophie Schlicht, Oliver Seitz

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-qrhkn-v2

Biological and Medicinal Chemistry

Working Paper

Design of 2-aminobenzothiazole derivatives targeting trypanosomatid PTR1 by a multidisciplinary fragment hybridization approach

Joanna Panecka-Hofman, Pasquale Linciano, Ina Pöhner, Edyta Dyguda-Kazimierowicz, Wiktoria Jedwabny, Giacomo Landi, Nuno Santarem, Gesa Witt, Bernhard Ellinger, Maria Kuzikov, Rosaria Luciani, Stefania Ferrari, Daniele Aiello, Stefano Mangani, Cecilia Pozzi, Anabela Cordeiro-da-Silva, Sheraz Gul, Maria Paola Costi, Rebecca Wade

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-lw0rp-v2

Materials Science

Working Paper

OPES-Enhanced Machine Learning Potentials Capture Node-Assisted Diffusion and Ring-Opening in SALEM-2

Sudheesh Kumar Ethirajan, Ambarish R. Kulkarni

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-mg7qj

Earth, Space, and Environmental Chemistry

Working Paper

An Electrochemical Biosensing Approach for Detection of Microplastic Beads

Monali Patel, Vernon Phoenix, King Hang Aaron Lau, Andrew Ward

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-dvq15

Theoretical and Computational Chemistry

Review

Predicting Reaction Conditions: A Data-Driven Perspective

Matt Ball, Dragos Horvath, Thierry Kojey, Mikhail Kabeshov, Alexandre Varnek

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-vc6tv

Analytical Chemistry

Working Paper

Language Model Enabled Structure Prediction from Infrared Spectra of Mixtures

Filippo Ficarra, Marvin Alberts, Teodoro Laino

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-vl4ng

Energy

Working Paper

Oriented cobalt-ferrite nanoparticles in flexible polymer film for sustainable energy harvesting and water remediation applications

YENGKHOM HARIPRIYA DEVI, SUBRATA GOSH, ARUN MONDAL, HUIDROM HEMOJIT SINGH, ALESSIO LAMPERTI, AGNIESZKA JASTRZEBSKA, CARLO S. CASARI, LOUSHAMBAM HEROJIT SINGH

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-6q6j6

Theoretical and Computational Chemistry

Working Paper

ACPOpt: A deep learning approach to design structure-aware property optimized anti-cancer peptides

Padmasini Raghavachary, Sowmya Ramaswamy Krishnan, Arijit Roy, Navneet Bung

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-7lzqn

Materials Chemistry

Working Paper

Supraparticles consisting of graphitic carbon nitride nanoparticles and silica nanoparticle-supported horseradish peroxidase as tailorable hybrid catalysts for photo-biocatalytic cascade reactions in batch and continuous flow mode

Bettina Herbig, Egzon Cermjani, Doris Hanselmann, Johannes Prieschl, Angelika Schmitt, Greta Nölke, Stefano Di Fiore, Christoph Deckers, Thomas Rehm, Susanne Wintzheimer

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-klbg1

Polymer Science

Working Paper

A phenazine-linked π-conjugated covalent organic framework for conjugation-driven drug loading

Kohki Sasaki, Tsukasa Irie, Mika Nozaki, Tokuhisa Kawawaki, Saikat Das, Yuichi Negishi

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-896z2

Theoretical and Computational Chemistry

Working Paper

A mixed density functional theory and semi-empirical framework for trajectory surface hopping on extended systems

Jan-Robert Vogt, Michael Schulz, Rafael Souza Mattos, Mario Barbatti, Maurizio Persico, Giovanni Granucci, Jürg Hutter, Anna-Sophia Hehn

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-ddxzg

Analytical Chemistry

Working Paper

Development of a Multiplexed Electrochemical Biosensor for Real-Time Glucose and Lactate Detection

Md Ridwan Adib, Emer Kennedy, Alan O'Riordan

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-j05x2

Theoretical and Computational Chemistry

Working Paper

Organic Diradicals Bridged by Inverted Singlet–Triplet Units for Optical–Spin Interfaces

Lorenzo Savi, Marco Tommaso Barreca, Matteo Bedogni, Francesco Di Maiolo

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-zg5s2

Theoretical and Computational Chemistry

Working Paper

Structural and Spectroscopic Basis of Excitation Energy Transfer in Microbial Rhodopsins Binding Hydroxylated Carotenoids

Giacomo Salvadori, Piermarco Saraceno, Alisia Santomieri, Chris John, Laura Milena Pedraza González

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-wj68x

Earth, Space, and Environmental Chemistry

Working Paper

Ultrafast PFAS degradation using oxidant-containing microdroplets

Yongqing Yang, Md Tanim-Al Hassan, Juana Perez Sanchez, Quentin A. Young, Richard N. Zare, Hao Chen

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-q6dc4

Materials Science

Working Paper

THE EFFECT OF PORE SIZE ON THE ADSORPTION OF GASES WITHIN METAL ORGANIC FRAMEWORKS

Cece Cheng

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-86ckf

Chemical Engineering and Industrial Chemistry

Review

CO₂ Separation Using Zeolite-Based Adsorbents and Mixed Matrix Membranes

Akanksha Prasad

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-dsr7r

Physical Chemistry

Working Paper

Dynamics of self-assembling ultrashort peptides into nanofibres: Hierarchical mechanism and role of on-pathway water dynamics

Rumela Adhikary, Argha Chakraborty, Sangeeta Das, Avisek Das

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-jqbw2

Catalysis

Working Paper

Reduced NiGraf metal organic alloy in the hydrogenation of nitrobenzene to aniline: a computational analysis

Valeria Butera, Matteo Formenti, Giampaolo Barone, Rosaria Ciriminna, Mario Pagliaro, Cristina Della Pina

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-w3pr2

Earth, Space, and Environmental Chemistry

Working Paper

Impact of iron-(hydr)oxide functionalized cellulose fibers on petrochemical wastewater treatment

Manel Mebarki, Mathieu Lapointe

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-tbj0r

Theoretical and Computational Chemistry

Working Paper

Which modern AI methods provide accurate predictions of toxicological endpoints? Analysis of Tox24 challenge results.

Stephanie A. Eytcheson, Igor V. Tetko

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-7k7x3-v3

Energy

Working Paper

Improved Cycle Life and Li-Ion Transport Parameters at Low Temperature in Doped Ni-Rich NMC Cathodes

Ethan Williams, David Burnett, Yongxiu Chen, Jack Swallow, Ryan Parmenter, Robert Weatherup, Peter Slater, Emma Kendrick

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-940p9

Chemical Engineering and Industrial Chemistry

Working Paper

Simple Model for Hydrophilic, Hydrophobic and Angstrofluidic Features of Water Confined in Micropores: Effects of Pore Size and Surface Functionality on Mapping of Equilibrium Isotherm Types

Steven William Rutherford

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-1nn5n-v3

Biological and Medicinal Chemistry

Working Paper

ROS Sensitivity-Programmed DNA Origami Sensors for Point-of-Care Urinalysis

Shuangye Zhang, Zhe Liu, Qian Li, Qiang Xia, Ding Fei

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-45fjd

Chemical Engineering and Industrial Chemistry

Working Paper

Photocatalytic Partial Oxidation of 4-Vinylguaiacol to Vanillin over TiO₂: A Biomimetic Approach Inspired by Spirit Aging

Daisuke Ino, Yasuhiro Hashimoto, Satoru Ito, Masayasu Iguchi

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-h83hm

Materials Science

Working Paper

Workflow and Practical Guidance for Identical Location Scanning Electron Microscopy: Reliable Tracking of Localized Transformations

Blaz Tomc, Marjan Bele, Ana Rebeka Kamšek, Milena Martins, Aleš Marsel, Miha Hotko, Stefan Popović, Gregor Kapun, Črtomir Donik, Mitja Kostelec, Matjaž Godec, Nejc Hodnik, Luka Suhadolnik

Version undefined posted 02 July 2025

Posted

Jul 02, 2025

10.26434/chemrxiv-2025-cftzn

Energy

Working Paper

Singlet Fission Provides a Scalable Pathway to High Efficiency Silicon Photovoltaics

Marc Baldo, Nicholas Ekins-Daukes, Jessica Jiang, Phoebe Pearce, Timothy Schmidt, Murad Tayebjee

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-kmpmx

Theoretical and Computational Chemistry

Working Paper

Chemical Hyperstructures, SuperHyperstructures, and SHv-Structures: Toward a Generalized Framework for Hierarchical Chemical Modeling

Takaaki Fujita

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-zk8pm

Biological and Medicinal Chemistry

Working Paper

Targeting CYP4A11: Discovery of Isocyanide-Containing Inhibitors for Triple-Negative Breast Cancer

Francesca Brunelli, Marianna Moro, Elisabetta Moroni, Giorgio Colombo, Ambra Grolla, Silvio Aprile, Gian Cesare TRON

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-g6rx4

Analytical Chemistry

Working Paper

Impact of charge reduction on sequence coverage of proteins by 193 nm ultraviolet photodissociation

Sean Dunham, Mohamed Gadallah, Jennifer Brodbelt

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-l3c2q

Inorganic Chemistry

Working Paper

Studying the significance of the parameters involved in the synthesis of Y-UiO-66 to improve product yield

Micaela Richezzi, P. Rafael Donnarumma, Ashlee J. Howarth

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-ff3vd

Energy

Working Paper

Chat-RFB: a flow battery chat system leveraging knowledge graphs and large language models

haotian wang, Xuefeng Bai, Zhiling Zheng, Xin Zhang, Ruipeng Jin, Hao-Tian An, Zheng-He Xie, Xiu-Liang Lv, Jian-Rong Li

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-2dhj5

Catalysis

Working Paper

Localized Cation Unlocks Unique Activity–Selectivity Trends in Molecu-lar Oxygen Reduction Catalysis

Hwi Yul Jo, Vom Kang, Dongyoung Kim, Youngchol Jeong, Jinrok Oh, Jihyun Kim, Jaeyune Ryu, Seung Jun Hwang

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-zjjz2

Biological and Medicinal Chemistry

Working Paper

Nitration of GlcCer and related complex lipids enhances CD1d bind-ing affinity and modulates immune responses via lipid antigen presentation to NKT cells

Kodai Sueyoshi, Nanako Kawate-Horiuchi, Kazunari Ueki, Risa Nozawa, Takanori Matsumaru, Yukari Fujimoto

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-p6zc2

Theoretical and Computational Chemistry

Working Paper

Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes

Niraj Pangeni, Chandra Shahi, John P. Perdew, Vishal Subramanian, Bikash Kanungo, Vikram Gavini, Adrienn Ruzsinszky

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-wfft9

Theoretical and Computational Chemistry

Working Paper

LAGOM: A Transformer-Based Chemical Language Model for Drug Metabolite Prediction

Sofia Larsson, Miranda Carlsson, Richard Beckmann, Filip Miljković, Rocío Mercado

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-0mqf8

Analytical Chemistry

Working Paper

Rapid Detection and Strain-Level Identification of Milk-borne Bacteria Using a Polymer-Based Chemical Tongue

Kanako Takahashi, Hiroyuki Kusada, Hideyuki Tamaki, Ryoji Kurita, Shunsuke Tomita

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-z9mbs

Inorganic Chemistry

Working Paper

Meltable Semiconductive Lead-Thiolate Coordination Polymers with Long Alkyl Chains

Ryohei Akiyoshi, Shunya Takamura, Chie Sawada, Naohiro Takahashi, Takashi Okubo, Akinori Saeki, Zi Goo, Kunihisa Sugimoto, Yuki Mori, Shogo Kawaguchi, Yuiga Nakamura, Toshiaki Ina, Misaki Katayama, Hiroki Yamada, Seiya Shimono, Takuya Kurihara, Kazuyoshi Ogasawara, Daisuke Tanaka

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-rbmmb

Analytical Chemistry

Working Paper

DNA Framework-Enabled High-Fidelity Mapping of Biothiol Fluxes at Subcellular Spatial Resolution

Ding Fei, Yuanhao Wang, Xiaodong Xie, Shuangye Zhang, Qian Li, Qiang Xia

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-9h8x8

Physical Chemistry

Working Paper

Thermally Activated Delayed Fluorescence Under Arrest: The Role of Hydrogen Bonding Environments

Palas Roy, Sushree Suhani Puhan, Laxmipriya Dash

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-706w7

Organic Chemistry

Working Paper

Late-Stage Diversification of Native Tryptophan-containing Peptides and Peptide Drugs through Nitrogen Atom Insertion

Ann-Sophie K. Paschke, Eva J. Meeus, Magoti A. Masota, Florin Hoffmann, Nathalie M. Grob, Bill Morandi

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-4pzg0

Physical Chemistry

Working Paper

Electronic Coupling of Molecular Complexes to Au electrodes Mediated via Host-Guest Interactions

Isik Tuncay, Tzu-Chin Chang Chien, Florian Keller, Helena Roithmeyer, Laurent Sévery, Olivier Blacque, Marcella Iannuzzi, Murielle Delley, David Tilley

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-nn58x

Theoretical and Computational Chemistry

Working Paper

Jordan-Wigner mapping for nonorthogonal spin orbitals

Alessandro Genoni, Mosè Casalegno, Piero Macchi, Guido Raos

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-9cdvr

Theoretical and Computational Chemistry

Working Paper

Electric fields enhance Diels–Alderase catalysis in Abyssomicin C biosynthesis

Rodrigo Recabarren, Sam Johns, Adrian Bunzel, Esteban Vohringer-Martinez, Marc van der Kamp

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-l22j6

Theoretical and Computational Chemistry

Working Paper

Binding of adamantane and diamantane derivatives to the Cucurbit[7]uril -based Metabolite Binding Synthetic Receptor: insights from metadynamics calculations based on a new force field

Amal Vijay, Giacomo Salvadori, Frank Biedermann, Giulia Rossetti, Paolo Carloni, Davide Mandelli

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-p1b0k

Biological and Medicinal Chemistry

Working Paper

Quintuple BRET Platform for Light-Free, Compartment-Resolved Proximity Proteomics in Neurons

Afsaneh Taheri Kal-Koshvandi

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-5hlv4-v3

Inorganic Chemistry

Working Paper

Systematic assessment of the structural impact of linker fluorination in CeIV-based UiO-66

Francesca Nerli, Virginia Guiotto, Valentina Crocellà, Marco Lessi, Marco Taddei

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-sdh32

Inorganic Chemistry

Working Paper

One-Pot Morita-Baylis-Hillman/Allylic Substitution in Deep Eutectic Solvents. Access to γ-Hydroxy Derivatives via Sequential C-C and C-X (X = P, N, S, B, Si) Bond Formation

Marina Ramos-Martín, Ignacio del Río, Joaquín García-Álvarez, Alejandro Presa Soto

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-qlcvw

Chemical Engineering and Industrial Chemistry

Working Paper

Life cycle inventory data for critical mineral mining: Recommendations and new U.S. data compendium

Jenna Trost, Daniel Zitomer, Natalia Gutiérrez Rodríguez, Jennifer Dunn

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-qxz5p-v2

Analytical Chemistry

Working Paper

Affinity-based copolymer coating for oriented protein immo-bilization in biosensor development

Lorenzo Zarini, Thomas Carzaniga, Francesco Damin, Dario Brambilla, Alessandro Mussida, Morena Pirotta, Marcella Chiari, Luca Casiraghi, Marco Buscaglia, Laura Sola

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-4z1f1-v2

Physical Chemistry

Working Paper

Interface-Induced Concentration Enhancement in Glycine Solutions Investigated Using Surface Plasmon Resonance Spectroscopy and Molecular Dynamics Simulations

Ruairidh Mackay, Mozhdeh Mohammadpour, Karen Johnston, Jan Sefcik, King Hang Aaron Lau

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-0w18m

Physical Chemistry

Working Paper

Confirmation of pentavalent carbon in Protonated Methane (CH5+ ): Insights from Molecular Handycam Technique

Moumita Dinda, Sudipta Nayak, Arijit Bag

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-fltgh-v2

Biological and Medicinal Chemistry

Working Paper

Natural Products Repository of Costa Rica (NAPRORE-CR): An open-access database

Daniel A. Acuña-Jiménez, Jose Rodríguez-Zúñiga, Daniela Gutiérrez-Ramírez, Ricardo Quesada-Grosso, Valery Conejo-López, Kelvin Arce-Villalobos, William J. Zamora, José L. Medina-Franco

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-w5nd5

Inorganic Chemistry

Working Paper

A Crystalline Phosphorus-Substituted Borinium Cation: Double Dihydrogen Activation by an Ambiphilic Inorganic Allene

Anna Ordyszewska-Lach, Kinga Cieplińska, Iwona Anusiewicz, Jarosław Chojnacki, Kinga Kaniewska-Laskowska, Rafał Grubba

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-9t6h7

Materials Chemistry

Working Paper

Designing high performance organic donor molecules for photovoltaics

Fabian Bauch, Chuan-Ding Dong, Stefan Schumacher

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-16lwp

Chemical Engineering and Industrial Chemistry

Working Paper

Leveraging Data-driven Approach for Sand Production Prediction and Management in Oil and Gas Wells

Awwal Oladipupo, Isaac Johnson, Opeyemi Adebayo, Kingsley Abhulimen, Fashanu Theophilus

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-vvtwn

Biological and Medicinal Chemistry

Working Paper

Trialblazer: A Chemistry-Focused Predictor of Toxicity Risks in Late-Stage Drug Development

Huanni Zhang, Matthias Welsch, William Schueller, Johannes Kirchmair

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-8jfc3

Theoretical and Computational Chemistry

Working Paper

Finding Balance: Multi-Objective Optimization in Molecular Generative Modeling

Laura Landolfi, Bruno Catalanotti, Jon Paul Janet

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-1h1qd

Catalysis

Working Paper

Synthesis and Evaluation Hydrogen-Bonding Organocatalysts Bearing P(V)-Stereogenic Centers

Zhen Wang, Mathias Christmann

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-xhspw

Inorganic Chemistry

Working Paper

[Au(S-C6F5)] and [Au(S-C6F4-CF3)]: reactivity, structural, DSC, and calculations studies

Pavel Tkachenko, Alexander Maksimov, Varvara Lagunova, Veronica Sulyaeva, Denis Pishchur, Pavel Plyusnin, Alexey Berezin, Taisiya Sukhikh, Maxim Sokolov, Pavel Abramov

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-sgvw4

Inorganic Chemistry

Working Paper

4f-Orbital Occupancy in Tetravalent Cerium Halide Complexes from X-ray Spectroscopy and Theory

Patrick Smith, Dumitru-Claudiu Sergentu, Jacob Branson, Dominic Russo, Corwin Booth, Jochen Autschbach, Stefan Minasian

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-3rn19-v2

Analytical Chemistry

Working Paper

Longitudinal plasma multi-omics characterization of nephrotoxicity in beagles after administration of propyl gallate enteric-coated tablets

Nathaly Reyes-Garcés, Weiwen Sun, B. Timothy Hummer, Xuejun Peng, Sebastian Vaca Jácome, Erica Forsberg, Matt Willetts, Anton I. Rosenbaum, Kévin Contrepois

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-60xd9-v2

Catalysis

Working Paper

Dynamic changes in hydrogen evolution catalysis impose an upper bound on electrochemical hydrogen storage in Pd

Joseph Gauthier, Karsten Bruening, Kabian Ritter, David Tuckerman, Michael Hovish

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-7l038

Catalysis

Working Paper

Interaction of Li, Na and K overlayers with Pt(111): structure and fundamental properties

Andrey A. Koverga, Edson A. Ticianelli, Axel Groß

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-c7h32

Theoretical and Computational Chemistry

Working Paper

Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials

Xuanyu Zhu, Francesco Paesani

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-76p6j-v2

Organic Chemistry

Working Paper

Understanding fluoride exchange between aryl-trifluoroborates and aryl-trialkoxy silanes: access to benchtop aryl-aryl cross couplings.

Soroosh Saghebi, Tony Green, Uchechukwu Ariwodo, Matthew Minus

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-qp110

Inorganic Chemistry

Working Paper

Molecular Models of Layered Ternary Cu2MoS4 Reveal Sulfur-Based H2 Evolution Pathway

Lauren T. Feden, Shatha Alabbad, Manuraj Kallumkal, Jan-Niklas Boyn, Gwendolyn Bailey

Version undefined posted 03 July 2025

Posted

Jul 03, 2025

10.26434/chemrxiv-2025-03dcw

Archive July 2025

Donepezil and Memantine Derivatives for Dual-Function and Prodrug Applications in Alzheimer’s Disease

Efficient Conformer Identification with OpenBabel: A Benchmark Workflow Using Oligothiophenes and Y6

A straightforward approach to long forgotten acetophenone-derived bis-Mannich bases: synthesis, mechanistic studies, pharmacophore potential and unique trapping of N-nucleophiles in aqueous media

Towards the ‘Gold Standard’ in Bootstrap Embedding

Pilot-line LMFP anodefree pouch cells: a scalable, low cost, energy dense Lithium battery

AUTOMATED STRUCTURAL REFINEMENT OF DOCKED COMPLEXES IN CYTOCHROME P450 USING MOLECULAR DYNAMICS

Deep learning-enabled discovery of low-melting-point ionic liquids

Impacts of Quinone Structure on Trade-Offs Between Redox Potential and CO2 Binding Strength

The significance of lipid membrane curvature and lipid order for nano-C60 uptake

Surface-engineered Cu-substituted CeO2 Nanocatalysts for Low-temperature CO Oxidation

Practical Synthesis of Pyrazol-4-thiols

Photorelaxation via Water-Mediated Electron Transfer in Fully Solvated Heptazine

Development, Application, and Mechanistic Interrogation of a Dual Ni Catalysis Approach to Photoredox-Based C(sp3)–C(sp3) Cross-Coupling

Dendrite initiation and deflection in biaxially compressed solid electrolytes

Designer diffusion media microstructures enhance polymer electrolyte fuel cell performance

SMARTDock: A toolkit for the automated development of target-specific scoring functions using bioactivity data

Pure chitosan microfluidic spinning affords modular core-sheath fibers and hand-crafted 3D scaffolds with enhanced fibroblasts compatibility

Data Driven Stereoselective Cationic Polymerization

Dynamics of Kaolinite and Quartz Nanoparticles with Surfactant - On Reservoir and Biomedical Fluids

Cis versus Trans C-F Activation of Hexafluorobenzene with N-heterocyclic Carbene Ni(0) Complexes

High-Performance Urease-BTB/Silicalite Optical Biosensor for Real-Time Urea Detection

From Concept to Chemistry: Integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planning

A platform for the formation of uniform DNA condensate droplets using vibration-induced local vortices

Synthesis for β-meso quadruply fused porphyrins

NanoChef: AI Framework for Simultaneous Optimization of Synthesis Sequences and Reaction Conditions at Autonomous Laboratories

Benchmark Calculations Of Vertical Excitation Energies For Medium-sized Molecules Using Unitary Coupled-Cluster Based Polarization Propagator Theory

Atomic Trajectories of a Bimolecular Reaction Visualized by Ultrafast Electron Diffraction

Pushing the limits of Taylor’s theory: Using deformation in steady, pressure-driven fluidic flows to measure surface tension at high throughput

Delineating structural functionalities of lenacapavir amenable to modifications for targeting emerging drug-resistant HIV-1 capsid variants.

Development and Evaluation of High Affinity Peptide-Drug Conjugate Ligands for the TRIM24 PHD and Bromodomain

Modeling Renal Clearance of Drugs- Application to Age-Related Pharmacokinetics of Daptomycin

Microalgae-Mediated Synthesis of Functionalized Gold Nanoparticles with High Photothermal Stability

Singlet Fission c-Si Solar Cells: Beyond Tetracene

A simple solution to imaging of bioprinted constructs

Robust Delocalized Frenkel Excitons in Two-Dimensional Supramolecular Assemblies

Extrapolating Beyond C60: Advancing Prediction of Fullerene Isomers with FullereneNet

Click Heterogenization of Phosphines Furnishes Recyclable Hydroformylation Catalysts that Reproduce Homogeneous Performance

A Crystalline Bismuth(II) Radical Anion: Synthesis, Characterization and Reactivity

Structural and Electrochemical behaviour of Bilayer Manganite LaSr2Mn2O6.96 Cathode for all-solid-state Fluoride Ion Batteries

DFT Investigation of 1-Hydroxycyclohexyl Phenyl Ketone (Irgacure 184): Unraveling Molecular Structure and Chemical Reactivity

Thermoresponsive and Flow Behavior of Hyperbranched Polymers from Monomer-Initiator Conjugates

Exploring the Impact of the Presence of 9,9’-Spirobifluorene Moieties on the Performance of Carbonyl-based Multiresonant Thermally Activated Delayed Fluorescence Organic Light-Emitting Diodes

Redox potentials and solvation free energies from an efficient electrostatic embedding QM/MM thermodynamic integration approach

Photochemical Access to BN-Benzvalenes: A Route to Heteroatom-Enriched Valence Isomers

PCET beyond Simple pKa-Related Base Effects: Unlocking Inaccessible Substrates for Direct Intermolecular Photocatalytic Ring-Opening Remote Alkylative C-C Functionalization of Cycloalkanols

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Salt Effect on DNA Denaturation

ADMETrix: ADMET-Driven De Novo Molecular Generation

Point to Axial Chirality Transfer: Asymmetric Synthesis of Substi-tuted 1-Aza-Spiro [2,3]-Hexanes and Spiro Thiazolidinethiones

Structural Dependence of Catenand Effect: Thermodynamic and Kinetic Modulation of Catenane Coordination Properties via Ring-size and Exocyclic Substituent Variation

Extrapolating Local Coupled Cluster Calculations Toward CCSD(T)/CBS Binding Energies of Atmospheric Molecular Clusters

Bispecific DNA-Peptide Probes for Targeting Receptor Pairs on Live Cells

Design of 2-aminobenzothiazole derivatives targeting trypanosomatid PTR1 by a multidisciplinary fragment hybridization approach

OPES-Enhanced Machine Learning Potentials Capture Node-Assisted Diffusion and Ring-Opening in SALEM-2

An Electrochemical Biosensing Approach for Detection of Microplastic Beads

Predicting Reaction Conditions: A Data-Driven Perspective

Language Model Enabled Structure Prediction from Infrared Spectra of Mixtures

Oriented cobalt-ferrite nanoparticles in flexible polymer film for sustainable energy harvesting and water remediation applications

ACPOpt: A deep learning approach to design structure-aware property optimized anti-cancer peptides

Supraparticles consisting of graphitic carbon nitride nanoparticles and silica nanoparticle-supported horseradish peroxidase as tailorable hybrid catalysts for photo-biocatalytic cascade reactions in batch and continuous flow mode

A phenazine-linked π-conjugated covalent organic framework for conjugation-driven drug loading

A mixed density functional theory and semi-empirical framework for trajectory surface hopping on extended systems

Development of a Multiplexed Electrochemical Biosensor for Real-Time Glucose and Lactate Detection

Organic Diradicals Bridged by Inverted Singlet–Triplet Units for Optical–Spin Interfaces

Structural and Spectroscopic Basis of Excitation Energy Transfer in Microbial Rhodopsins Binding Hydroxylated Carotenoids

Ultrafast PFAS degradation using oxidant-containing microdroplets

THE EFFECT OF PORE SIZE ON THE ADSORPTION OF GASES WITHIN METAL ORGANIC FRAMEWORKS

CO₂ Separation Using Zeolite-Based Adsorbents and Mixed Matrix Membranes

Dynamics of self-assembling ultrashort peptides into nanofibres: Hierarchical mechanism and role of on-pathway water dynamics

Reduced NiGraf metal organic alloy in the hydrogenation of nitrobenzene to aniline: a computational analysis

Impact of iron-(hydr)oxide functionalized cellulose fibers on petrochemical wastewater treatment

Which modern AI methods provide accurate predictions of toxicological endpoints? Analysis of Tox24 challenge results.

Improved Cycle Life and Li-Ion Transport Parameters at Low Temperature in Doped Ni-Rich NMC Cathodes

Simple Model for Hydrophilic, Hydrophobic and Angstrofluidic Features of Water Confined in Micropores: Effects of Pore Size and Surface Functionality on Mapping of Equilibrium Isotherm Types

ROS Sensitivity-Programmed DNA Origami Sensors for Point-of-Care Urinalysis

Photocatalytic Partial Oxidation of 4-Vinylguaiacol to Vanillin over TiO₂: A Biomimetic Approach Inspired by Spirit Aging

Workflow and Practical Guidance for Identical Location Scanning Electron Microscopy: Reliable Tracking of Localized Transformations

Singlet Fission Provides a Scalable Pathway to High Efficiency Silicon Photovoltaics

Chemical Hyperstructures, SuperHyperstructures, and SHv-Structures: Toward a Generalized Framework for Hierarchical Chemical Modeling