🔬 Category

physics.chem-ph

1042 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.

Towards the optimization of a perovskite-based room temperature ozone sensor: A multifaceted approach in pursuit of sensitivity, stability, and understanding of mechanism

This study optimizes room-temperature ozone sensors by demonstrating that Mn doping and specific halide compositions (Br-rich for p-type, Cl-based for n-type) significantly enhance sensitivity and stability, while clarifying the underlying gas interaction mechanisms through combined experimental and atomistic simulation approaches.

Aikaterini Argyrou, Rafaela Maria Giappa, Emmanouil Gagaoudakis, Vasilios Binas, Ioannis Remediakis, Konstantinos Brintakis, Athanasia Kostopoulou, Emmanuel Stratakis2026-02-25🔬 cond-mat.mtrl-sci

Quantum Statistical Mechanics of Electronically Open Molecules: Reduced Density Operators

This paper presents a new reduced density operator for electronically open molecules that resolves the fermionic partial trace ambiguity by utilizing a common localized orbital basis and explicitly accounting for particle-number non-conserving interactions, thereby generalizing the grand canonical ensemble to allow for fractional electron transfer and explicit environmental occupancy modeling.

Jacob Pedersen, Bendik Støa Sannes, Ida-Marie Høyvik2026-02-25🔬 physics

Rovibrational computations for the He2_2 a 3Σu+^3Σ_\mathrm{u}^+ state including non-adiabatic, relativistic, and QED corrections

This paper presents a highly accurate theoretical study of the He2_2 a 3Σu+^3\Sigma_\mathrm{u}^+ state, incorporating relativistic and QED corrections to compute potential energy curves and rovibrational levels that show remarkable agreement with high-resolution spectroscopic data.

Ádám Margócsy, Balázs Rácsai, Péter Jeszenszki, Edit Mátyus2026-02-25🔬 physics

Rovibrational computations for He2+_2^+ X Σu+Σ_\mathrm{u}^+ including non-adiabatic, relativistic and QED corrections

This paper presents highly accurate rovibrational computations for the ground electronic state of the helium dimer cation (He2+_2^+) by calculating comprehensive potential energy corrections—including non-adiabatic, relativistic, and QED effects—over a broad configuration range, thereby determining all bound states with an estimated accuracy of 0.005 cm−1^{-1}.

Edit Mátyus, Ádám Margócsy2026-02-25🔬 physics

Augmenting Molecular Graphs with Geometries via Machine Learning Interatomic Potentials

This paper presents a framework that leverages machine learning interatomic potentials trained on a large-scale molecular relaxation dataset to generate approximate 3D geometries and transferable representations, thereby enhancing downstream molecular property predictions as a cost-effective alternative to expensive density functional theory calculations.

Cong Fu, Yuchao Lin, Zachary Krueger, Haiyang Yu, Maho Nakata, Jianwen Xie, Emine Kucukbenli, Xiaofeng Qian, Shuiwang Ji2026-02-25🧬 q-bio

A Bottom-Up Field-Theoretic Framework via Hierarchical Coarse-Graining: Generalized Mode Theory

This paper presents a hierarchical bottom-up framework that constructs generalized field-theoretic models for molecular liquids directly from atomistic interactions by mapping to coarse-grained potentials, regularizing short-range divergences, and extending the Hubbard-Stratonovich transformation to arbitrary pair potentials via dual auxiliary fields.

Jaehyeok Jin, Yining Han, Gregory A. Voth2026-02-25🔬 cond-mat.mes-hall