🔬 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.

Effect of uniaxial compressive stress on polarization switching and domain wall formation in tetragonal phase BaTiO3 via machine learning potential

This study utilizes a machine learning potential to demonstrate that uniaxial compressive stress significantly influences polarization switching and domain wall evolution in tetragonal BaTiO3, revealing a critical threshold of approximately 120 MPa for 90-degree switching, stress-induced reductions in remnant polarization and coercive field, and the emergence of double hysteresis loops at 80 MPa.

Po-Yen Chen, Teruyasu Mizoguchi2026-04-01🔬 physics

The roles of bulk and surface thermodynamics in the selective adsorption of a confined azeotropic mixture

This study employs a machine learning-enhanced classical density functional theory to demonstrate that in confined azeotropic mixtures, adsorption selectivity vanishes at the bulk azeotropic composition due to specific bulk thermodynamic conditions (equal partial molar volumes and extremal compressibility) that create a corresponding "aneotrope" in the interfacial free energy, a phenomenon that persists even in the supercritical regime.

Katie L. Y. Zhou, Anna T. Bui, Stephen J. Cox2026-04-01🔬 cond-mat

Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Non-Conservative Forces

This paper introduces the DMTS-NC approach, a distilled multi-time-stepping strategy that utilizes non-conservative forces to accelerate molecular dynamics simulations with neural network potentials, achieving 15–30% additional speedups over conservative methods and enabling stable timesteps up to 10fs without requiring fine-tuning.

Nicolaï Gouraud, Côme Cattin, Thomas Plé, Olivier Adjoua, Louis Lagardère, Jean-Philip Piquemal2026-04-01🔬 physics

How Symmetry Governs the Dihedral Angle Dependence of Intermolecular Spin-Orbit Coupling

This theoretical study challenges the conventional belief that orthogonal donor-acceptor orientations maximize spin-orbit coupling in SOCT-ISC processes, demonstrating instead that specific symmetry constraints can minimize coupling at orthogonality and necessitate oblique, chiral molecular geometries to activate efficient intersystem crossing.

Antonio J. Garzon-Ramirez, Connor K. Terry Weatherly, Kyle T. Kairys, Michael R. Wasielewski, Roel Tempelaar2026-04-01🔬 physics

GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules

This paper presents a GPU-accelerated implementation of time-dependent density functional theory using a minimal auxiliary basis approach within GPU4PySCF, enabling efficient and accurate excited-state calculations for large organic and biomolecular systems containing up to 3,000 atoms on a single A100 GPU.

Zehao Zhou, Xiaojie Wu, Yanheng Li, Xinran Wei, Cheng Fan, Fusong Ju, Qiming Sun, Yi Qin Gao2026-04-01🔬 physics

Layer-selective hydrogenation and proton transport in twisted bilayer graphene

This paper demonstrates that applying a strong electric field to twisted bilayer graphene with fixed charge density induces layer-selective hydrogenation and proton transport, enabling the creation of configurable logic gates through independent control of the decoupled electronic systems in each layer.

J. Tong, G. Chen, H. Li, E. Hoenig, M. Alhashmi, X. Zhang, D. Bahamon, G. R. Tainton, S. Sullivan-Allsop, Y. Mayamei, D. R. da Costa, L. F. Vega, S. J. Haigh, D. Domaretskiy, F. M. Peeters, M. Lozada- (…)2026-04-01🔬 cond-mat.mes-hall

Local thermal probe in a one-dimensional chain: An efficient dissipaton-based approach

This paper introduces a fully nonperturbative and non-Markovian dissipaton-based quantum approach to evaluate heat current in a locally coupled probe within an infinite one-dimensional molecular chain, demonstrating its effectiveness in analyzing the impacts of temperature, frequency, onsite energy, and higher-order couplings on thermal transport.

Hao-Yang Qi, Zi-Fan Zhu, Yao Wang, Rui-Xue Xu, YiJing Yan2026-04-01🔬 physics