🔬 Category

physics.chem-ph

799 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.

A Low Cost Relativistic Algebraic Diagrammatic Construction Method Based on Cholesky Decomposition and Frozen Natural Spinors for Electronic Ionization, Attachment and Excitation Energy Problem

This paper presents an efficient, low-cost relativistic implementation of third-order algebraic diagrammatic construction (ADC) theory for calculating ionization, attachment, and excitation energies in heavy-element systems, which achieves significant computational speedups without sacrificing accuracy by combining Cholesky decomposition with frozen natural spinor approximations and a semi-empirically scaled third-order correction.

Sudipta Chakraborty, Kamal Majee, Achintya Kumar Dutta2026-01-27🔬 physics

A Local Structural Basis to Resolve Amorphous Ices

By applying a new probabilistic data-driven framework to molecular simulations of water, this study reveals that the distinction between low-density and high-density amorphous ices is encoded within the first coordination shell and that their pressure-induced transition occurs via a first-order-like redistribution of local environments without intermediate structures.

Quinn M. Gallagher, Ryan J. Szukalo, Nicolas Giovambattista, Pablo G. Debenedetti, Michael A. Webb2026-01-27🔬 cond-mat.mtrl-sci

Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting

This paper presents an efficient, linear-scaling implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems using interpolative separable density fitting, enabling accurate thermodynamic limit estimates of coupled cluster ground-state energies for both weakly and strongly correlated solids.

Junjie Yang, Ning Zhang, Shunyue Yuan, Jincheng Yu, Hong-Zhou Ye, Garnet Chan2026-01-26🔬 cond-mat.mtrl-sci

Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry

This paper addresses the poor generalization of generative transition state models to unseen chemical domains by introducing targeted benchmarks and a self-supervised pretraining strategy that significantly improves prediction accuracy for novel elements and transition-metal complexes while reducing data requirements.

Samir Darouich, Jacob W. Toney, Weiliang Luo, Johannes Kästner, Mathias Niepert, Heather J. Kulik2026-01-26🔬 physics

Non-hermitian Green's function theory with NN-body interactions: the coupled-cluster similarity transformation

This paper develops a non-hermitian Green's function theory for coupled-cluster methods by establishing a biorthogonal quantum framework, deriving diagrammatic expansions for the coupled-cluster self-energy and Bethe-Salpeter kernel, and introducing a new CC-G0W0G_0W_0 approximation that bridges Green's function and coupled-cluster theories.

Christopher J. N. Coveney, David P. Tew2026-01-23⚛️ nucl-th

Picogram-Level Nanoplastic Analysis with Nanoelectromechanical System Fourier Transform Infrared Spectroscopy: NEMS-FTIR

This paper introduces NEMS-FTIR, a highly sensitive, cryogen-free photothermal spectroscopy technique capable of detecting and chemically identifying picogram-level nanoplastics in aqueous samples, including complex mixtures and real-world scenarios like tea brewing, with detection limits significantly lower than existing methods.

Jelena Timarac-Popović, Johannes Hiesberger, Eldira Šesto, Niklas Luhmann, Ariane Giesriegl, Hajrudin Bešić, Josiane P. Lafleur, Silvan Schmid2026-01-23🔬 physics.optics

Multi-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized Tips

This study combines CO-functionalized tip STM simulations with orbital tomography to reveal multi-orbital charge transfer from the Cu(110) surface into nonplanar kekulene and isokekulene molecules, validating a robust method for characterizing complex adsorbed systems with low yields.

Anja Haags, Alexander Reichmann, Zilin Ruan, Qitang Fan, Larissa Egger, Hans Kirschner, Tim Naumann, Simon Werner, Olaf Kleykamp, Jose Martinez-Castro, Felix Lüpke, François C. Bocquet, Christian Kump (…)2026-01-23🔬 cond-mat.mtrl-sci