🔬 Category

physics.chem-ph

1032 papers

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.

Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations

This study combines molecular dynamics simulations and free energy calculations with experimental validation to reveal that the synthetic impurity glycine actively disrupts glyphosate crystallization by adsorbing to crystal surfaces and increasing solubility, thereby providing critical molecular-level insights for optimizing industrial production and environmental assessment.

Alejandro Castro, Ignacio Sanchez-Burgos, Nuria H. Espejo, Adiran Garaizar, Giovanni Maria Maggioni, Jorge R. Espinosa2026-03-03🔬 cond-mat.mtrl-sci

Unifying Decoherence and Phase Evolution in Mixed Quantum-Classical Dynamics through Exact Factorization

This paper proposes a unified mixed quantum-classical framework derived from the exact factorization of the time-dependent Schrödinger equation that rigorously captures both electronic coherence and phase evolution by incorporating second-order electron-nuclear correlation terms, thereby eliminating the need for separate heuristic corrections.

Jong-Kwon Ha, Seong Ho Kim, Seung Kyu Min2026-03-03🔬 physics

On the Theory of Bulk Viscosity of Cold Plasmas and Thermodynamics of Alkali-Noble Gas Cocktails

This paper derives an explicit expression for the bulk viscosity of cold plasmas, demonstrating that it can vastly exceed shear viscosity and that the Mandelstam-Leontovich approximation is exact under these conditions, while also providing thermodynamic formulas for alkali-noble gas mixtures and discussing their implications for solar atmospheric heating and laboratory verification.

Albert M. Varonov, Todor M. Mishonov2026-03-03🔭 astro-ph

Elucidating the Inter-system Crossing of the Nitrogen-Vacancy Center up to Megabar Pressures

This paper combines first-principles calculations and high-pressure experiments to elucidate how stress-induced symmetry breaking governs the inter-system crossing rates and optical contrast of Nitrogen-Vacancy centers in diamond, thereby resolving key anomalies and establishing a framework for optimizing quantum sensors at megabar pressures.

Benchen Huang, Srinivas V. Mandyam, Weijie Wu, Bryce Kobrin, Prabudhya Bhattacharyya, Yu Jin, Bijuan Chen, Max Block, Esther Wang, Zhipan Wang, Satcher Hsieh, Chong Zu, Christopher R. Laumann, Norman (…)2026-03-03🔬 cond-mat.mtrl-sci

Unitary Coupled-Cluster based Self-Consistent Electron Propagator Theory for Electron-Detached and Electron-Attached States: A Quadratic Unitary Coupled-Cluster Singles and Doubles Method and Benchmark Calculations

This paper proposes and benchmarks a new unitary coupled-cluster-based self-consistent electron propagator theory, specifically the IP-qUCCSD method, which achieves superior accuracy for ionization potentials of closed-shell systems compared to established higher-order methods like ADC(4) while maintaining a computationally efficient singles-and-doubles framework.

Yu Zhang, Junzi Liu2026-03-03🔬 physics

Finite-Temperature Thermally-Assisted-Occupation Density Functional Theory, Ab Initio Molecular Dynamics, and Quantum Mechanics/Molecular Mechanics Methods

This paper proposes finite-temperature extensions of thermally-assisted-occupation density functional theory (FT-TAO-DFT) and its applications to ab initio molecular dynamics and QM/MM methods to investigate the thermal equilibrium properties of large multi-reference systems, demonstrating through n-acene studies that while electronic temperature effects are minor at moderate temperatures, nuclear temperature and environmental factors significantly influence radical nature and infrared spectra.

Shaozhi Li, Jeng-Da Chai2026-03-03⚛️ quant-ph

Excited-State Intramolecular Proton Transfer and Competing Pathways in 3-Hydroxychromone: A Non-adiabatic Dynamics Study

Using mixed quantum-classical non-adiabatic dynamics simulations, this study elucidates the microscopic origin of the dual time scales in 3-hydroxychromone's excited-state intramolecular proton transfer by revealing that a competitive out-of-plane hydrogen torsional motion generates a slower pathway alongside the ultrafast canonical proton transfer.

Alessandro Nicola Nardi, Morgane Vacher2026-03-03🔬 physics

Proton transfer and hydronium formation in ionized water

By employing time-resolved disruptive probing on ionized water dimers, this study reveals that ultrafast proton transfer and subsequent fragmentation dynamics in the (H2_2O)2+_2^+ ground state are strongly energy-dependent, transitioning from sequential processes at low energies to coupled dynamics at higher energies while involving Zundel-like stabilization.

Ivo S. Vinklárek, Sebastian Trippel, Michal Belina, Luisa Blum, Hubertus Bromberger, Petr Slavíček, Jochen Küpper2026-03-03🔬 physics

mrfmsim: A modular, extendable, and readable simulation package for magnetic resonance force microscopy experiments

This paper introduces mrfmsim, an open-source, modular, and extendable Python package designed to facilitate the accurate simulation, design, and analysis of complex magnetic resonance force microscopy (MRFM) experiments while enhancing reproducibility and development efficiency through its customizable architecture.

Peter Sun, Corinne E. Isaac, Michael C. Boucher, Eric W. Moore, Zhen Wang, John A. Marohn2026-03-03🔬 physics