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ChemRxiv: Preprint-Publikationen

Johannes T. Margraf · Hyunwook Jung et al.

Machine-Learning Driven Global Optimization of Surface Adsorbate Geometries

Josh Vermaas · Daipayan Sarkar et al.

Atomistic Origins of Biomass Recalcitrance in Organosolv Pretreatment

Frankie Rawson · Jordan Potts et al.

Molecular Surface Quantification of Multi-Functionalized Gold Nanoparticles Using UV-Vis Spectroscopy Deconvolution

Shinji Iida · Tomoshi Kameda

Dissociation Rate Calculation via Constant Force Molecular Simulation

Bill Morandi · Philip Boehm et al.

Rhodium-catalyzed Anti-Markovnikov Transfer Hydroiodination of Terminal Alkynes

Jianhui Wang · Minjun Wang et al.

Controlled Cationic Disordering Eliminates Irreversible Anionic Redox for High-Energy-Density Lithium Battery

Lei Jiao · Feng-Yuan Wang et al.

Functionalized Hybrid Cycloolefin Ligand as a New Solution to Ortho-Constraint in the Catellani-Type Reaction

Alexander Rettie · Pooja Vadhva et al.

Engineering Solution-Processed Non-Crystalline Solid Electrolytes for Li Metal Batteries

Frank Sainsbury · Donna McNeale et al.

Protein Cargo Encapsulation by Virus-Like Particles: Strategies and Applications

William Wang · Chieh-Yu Pan et al.

Electrospun Polyacrylonitrile Silver Nanoparticle (PAN-AgNP) Nanocomposites as Alternative Antimicrobial Materials

Mitsuru Ishikawa · Keita Matsumoto et al.

Polymer Relaxation Time Enhancement at Temperatures above Glass Transition Temperatures Predicted by Idealized Mode-Coupling Theory

Leon Barron · Davide Ciccarelli et al.


Shiyi Qin · Victor Zavala et al.

Capturing Molecular Interactions in Graph Neural Networks: A Case Study in Multi-Component Phase Equilibrium

Edor Uche Godwin · Ogbene Gillian Igbum

Effects of temperature and storage time on bisphenol A migration from polycarbonate bottles into water: Analysis using UV-visible spectrophotometric method.

Jixin Chen

From Particle-in-a-Box Thought Experiment to a Complete Quantum Theory?

Yunus Zorlu · Derya Davarcı et al.

Cationic metal organic frameworks synthesized from cyclotetraphosphazene linkers with flexible tentacles

Akshay Krishna Ammothum Kandy · Alexis Raulin-Foissac et al.

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Juan Jose Nogueira · Sergio Díaz-Tendero et al.

An Efficient Multilayer Approach to Model DNA-Based Nano-Biosensors

Zhi-Xiang Yu · Yi Wang et al.

Selective Enyne Ring-Closing Metathesis with Main Group Metal Catalysts

Lan Yang · Jichen Li et al.

A Transferrable Range-Separated Force Field for Water: Combining the Power of Both Physically-Motivated Models and Machine Learning Techniques

Andrew Rosen · Sudarshan Vijay et al.

Free-Atom-Like d States Beyond the Dilute Limit of Single-Atom Alloys

Orde Munro · Sheldon Sookai

Complexities of the interaction of Ni(II), Pd(II) and Pt(II) pyrrole-imine chelates with human serum albumin

Progna Banerjee · Gabriel Burks et al.

Nanostructure-derived anti-reflectivity in leafhopper brochosomes

Audrey Moores · Tomislav Friscic et al.

In situ Study of Au Nanoparticle Growth in a Mechanochemical-Aging-Based Synthesis

Somesh Mohapatra · Daniel Griffin

AI-assisted chemical reaction impurity prediction and propagation

Owen Madin · Michael Shirts

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

Qining Chen · Colette Schissel et al.

Assessing detection efficiencies for continuous methane emission monitoring systems at oil and gas production sites

Gregory Carroll · David L. Kirschman

A catalytic air recirculating medical device reduces formaldehyde levels in a simulated operating room environment

Alexander E. Siemenn · Rodolfo Keesey et al.

An Open-Source Environmental Chamber for Materials-Stability Testing Using an Optical Proxy

Zhe Ji · Jacek Kozuch et al.

Protein electric fields enable faster and longer-lasting covalent inhibition of beta-lactamases

Andrew Pell · Rihards Aleksis et al.

Probing the electronic structure and hydride occupancy in barium titanium oxyhydride through DFT-assisted solid-state NMR

Theresa Stotesbury · Amanda Orr et al.

DNA crosslinked alginate hydrogels: Characterization, microparticle development and applications in forensic science

Shunzhou Wan · Peter Coveney

Non-Gaussian distributions of absolute free energies in ensemble molecular dynamics simulations

martin albrecht · Wowa Stroek

Discovery of a Simple Iron Catalyst Reveals the Intimate Steps of C–H Amination to Form C–N Bonds

Paul Ebensperger · Mariia Zmyslia et al.

A dual-metal catalyzed sequential cascade reaction in an engineered protein cage

Nitin T. Patil · Vivek W. Bhoyare et al.

Gold-Catalyzed Heck Reaction

Gregory Carroll · David Kirschman

A peripherally located air recirculation device containing an activated carbon filter reduces VOC levels in a simulated operating room

An Su · Chengwei Zhang et al.

Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures

Marcos Mandado · Juan J. Nogueira et al.

Effect of the QM Size, Basis Set and Polarisation on QM/MM Energy Decomposition Analysis

Nikolay Kornienko · Amandine Guiet et al.

Reversible transition of an amorphous Cu-Al oxyfluoride into a highly active electrocatalyst for nitrate reduction to ammonia

Jessica Špačková · Ieva Goldberga et al.

Fast and cost-efficient approaches for 17O-isotopic labeling of carboxylic groups in biomolecules: from free amino acids to peptide chains

Henry Dube · Maximilian Sacherer et al.

Fourfold Double-Bond Substituted Hemiindigo: Highly Functionalized Red-Light Responsive Photoswitches

Jonathan Z. Bloh · Tobias Schanz et al.

Fate and Reactivity of Peroxides formed over BiVO4 Anodes in Bicarbonate Electrolytes

Gabin Fabre · Mehdi Benmameri et al.

Accelerated Weight Histogram method to assess membrane permeability

Agnieszka Dybala-Defratyka · Szymon Zaczek

Unravelling interactions between active site residues and DMAP in the initial steps of prenylated flavin mononucleotide biosynthesis catalyzed by PaUbiX

Hong Jiang · Yuhang Ai et al.

Efficient multi-configurational quantum chemistry approach to single-ion magnets based on density matrix embedding theory

Paul Dauenhauer · Jimmy Soeherman et al.

Overcoming the Entropy Penalty of Direct Air Capture for Efficient Gigatonne Removal of Carbon Dioxide

Romit Chakraborty · Kurtis M. Carsch et al.

Prediction of Multiple Hydrogen Ligation at a Vanadium(II) Site in a Metal-Organic Framework

Zarko Boskovic · Manvendra Singh et al.

Synthetic applications of photochemical decarbonylation of oxetanone and azetidinone

Ivano Alessandri · Fabrizio Torricelli et al.

Why PEDOT:PSS Should Not Be Used for Raman Sensing of Redox States (and How It Could Be)