physics.chem-ph papers | Gist.Science

This collection explores the fascinating intersection where the laws of physics meet the complex machinery of chemistry. Here, researchers investigate how quantum mechanics governs molecular bonds, how light interacts with matter at the atomic scale, and how fundamental forces shape chemical reactions. It is a realm where abstract mathematical models collide with tangible substances to reveal the hidden mechanisms driving our material world.

On Gist.Science, we process every new preprint in this category directly from arXiv to make these discoveries accessible to everyone. Whether you are a seasoned expert or a curious reader, you will find both plain-language explanations and detailed technical summaries for each paper. Below are the latest contributions from the community pushing the boundaries of physical chemistry.

Auto-WHATMD : Automated Wasserstein-based High-dimensional feature extraction Analysis of Trajectories from Molecular Dynamics

The paper introduces auto-WHATMD, an automated algorithm that utilizes optimal transport distance and simulated annealing to efficiently identify key residues distinguishing high-dimensional molecular dynamics trajectories of protein systems, thereby enabling quantitative comparison and correlation with ligand-binding affinities without relying on arbitrary domain assumptions.

Sosuke Asano, Ikki Yasuda, Katsuhiro Endo, Yoshinori Hirano, Kenji Yasuoka2026-03-17🔬 physics

Explicit, Machine-Learned Two-Body Potentials for Molecular Simulations

This paper introduces a hybrid machine-learning and molecular mechanics potential that combines PhysNet for short-range interactions with classical force fields for long-range effects, demonstrating its accuracy on small test systems while acknowledging its limitations in capturing many-body effects in condensed phases.

Kham Lek Chaton, Eric D. Boittier, Mike Devereux, Markus Meuwly2026-03-17🔬 physics

Excited Pfaffians: Generalized Neural Wave Functions Across Structure and State

This paper introduces Excited Pfaffians, a generalized neural network architecture combined with Multi-State Importance Sampling, which enables the efficient and accurate representation of multiple excited states and potential energy surfaces with nearly constant computational cost, achieving significant speedups and scalability for systems like the carbon dimer and beryllium atom.

Nicholas Gao, Till Grutschus, Frank Noé, Stephan Günnemann2026-03-17⚛️ quant-ph

Acrylamide Conformers: A Revision of Published Density Functional Theory Studies

This paper revises previous literature on acrylamide conformers by using high-precision DFT calculations to clarify that the molecule possesses three stable structures (one planar "sys/trans" and two degenerate "skew" enantiomers) rather than the previously reported two or three, providing comprehensive vibrational and structural data for these isomers.

William Scott, Estela Blaisten-Barojas2026-03-17🔬 cond-mat.mtrl-sci

Stochastic Collision Theory of Magnetism in Radical Fluids

This paper proposes a quantum master equation model demonstrating that random molecular collisions in concentrated radical solutions generate macroscopic ferromagnetism through a statistical averaging mechanism where second-order exchange contributions survive while first-order terms cancel out, offering a new explanation for experimental magnetic trends that deviate from conventional theories.

Yoshiaki Uchida, Ryohei Kishi2026-03-17🔬 physics

Reproducible Orchestration of Best Practices for Reaction Path Optimization with the Nudged Elastic Band

This paper introduces a fully automated, open-source Snakemake workflow that integrates machine learning potentials with the eOn software to standardize and ensure the reproducibility of Nudged Elastic Band calculations for reaction path optimization in gas-phase molecules.

Rohit Goswami (Institute IMX and Lab-COSMO, École polytechnique fédérale de Lausanne)2026-03-17🔬 physics

A Kolmogorov-Arnold Surrogate Model for Chemical Equilibria: Application to Solid Solutions

This paper introduces a Kolmogorov-Arnold network-based surrogate model that significantly outperforms traditional multilayer perceptrons in accuracy and efficiency for predicting chemical equilibria in complex solid solutions, offering a promising solution to accelerate reactive transport simulations for nuclear waste safety assessments.

Leonardo Boledi, Dirk Bosbach, Jenna Poonoosamy2026-03-17🔬 physics

Influence of Polymer on Shock-Induced Pore Collapse: Hotspot Criticality through Reactive Molecular Dynamics

This study employs reactive molecular dynamics simulations to demonstrate how polystyrene and polyvinyl nitrate polymer binders influence the temperature and criticality of shock-induced hotspots in RDX, revealing that while inert polymers often delay chemical reactions, specific geometries can accelerate them.

Jalen Macatangay, Chunyu Li, Alejandro Strachan2026-03-16🔬 cond-mat.mtrl-sci

Lithiation Analysis of Metal Components for Li-Ion Battery using Ion Beams

This study utilizes ion beam techniques (NRA, RBS, and FIB) combined with ab-initio simulations to screen six single-atom metals for lithium-ion battery applications, revealing distinct lithiation behaviors—alloy formation, solid solution intercalation, or barrier effects—and establishing a direct correlation between electrochemical performance and fundamental thermodynamic parameters.

Arturo Galindo, Neubi Xavier, Noelia Maldonado, Jesús Díaz-Sánchez, Carmen Morant, Gastón García, Celia Polop, Qiong Cai, Enrique Vasco2026-03-16🔬 cond-mat.mtrl-sci

Nuclear-electronic orbital second-order coupled cluster for excited states

This paper introduces the NEO-CC2 and NEO-SOS'-CC2 methods for calculating excited states within the nuclear-electronic orbital framework, demonstrating that the scaled-opposite-spin variant achieves near-quantitative accuracy in capturing vibrational, electronic, and mixed excitations at a significantly lower computational cost than existing high-accuracy approaches.

Jonathan H. Fetherolf, Fabijan Pavošević, Sharon Hammes-Schiffer2026-03-16🔬 physics

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