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.

A Conceptual Shift In Our Understanding of Degenerate Radical Spin Systems: Spin-Rotation Coupling Turned On Its Head

This paper proposes a conceptual shift in understanding radical spin systems by demonstrating that characterizing potential energy surfaces as functions of both nuclear position and momentum reveals nondegenerate, spin-dependent surfaces consistent with experimental spin-rotation couplings, thereby resolving the apparent conflict with Kramers' degeneracy without contradicting it.

Linqing Peng, Titouan Duston, Nadine Bradbury, Mansi Bhati, Xuecheng Tao, Michael Rosen, Joseph E. Subotnik2026-03-16🔬 physics

Double Microwave Shielding

This paper details the theory of double microwave shielding, a technique using two microwave fields to suppress inelastic collisions and three-body recombination while enabling flexible tuning of dipolar interactions, thereby facilitating the creation of Bose-Einstein condensates and advancing the study of many-body physics in ultracold polar molecules.

Tijs Karman, Niccolò Bigagli, Weijun Yuan, Siwei Zhang, Ian Stevenson, Sebastian Will2026-03-13🔬 physics.atom-ph

Approximate normalizations for approximate density functionals

This paper demonstrates that violating the standard electron number normalization in approximate density functional calculations can significantly improve energy accuracy, providing explicit one-dimensional corrections and generalizing them to arbitrary cavities via Weyl asymptotics.

Adam Clay, Kiril Datchev, Wenlan Miao, Adam Wasserman, Kimberly J. Daas, Kieron Burke2026-03-13🔬 physics

Reducing the Cost of Energy Differences in Variational Monte Carlo with Spotlight Sampling

This paper introduces "spotlight sampling," an approximate sampling scheme that leverages fragmented Hamiltonians and correlated sampling to reduce the computational cost of predicting energy differences in Variational Monte Carlo from standard scaling to essentially linear with system size, as demonstrated in tests on bond stretching and $\pi$ -system delocalization.

Sonja Bumann, Eric Neuscamman2026-03-13🔬 physics

A reduced-cost third-order algebraic diagrammatic construction based on state-specific frozen natural orbitals: Application to the electron-attachment problem

This paper presents a reduced-cost, state-specific frozen natural orbital-based third-order algebraic diagrammatic construction method for electron attachment that achieves significant computational speedups and high accuracy, including for challenging non-valence anions, by employing density fitting, truncated natural auxiliary functions, and perturbative corrections.

Tamoghna Mukhopadhyay, Kamal Majee, Achintya Kumar Dutta2026-03-13🔬 physics

The Spin-MInt Algorithm: an Accurate and Symplectic Propagator for the Spin-Mapping Representation of Nonadiabatic Dynamics

This paper introduces the Spin-MInt algorithm, the first rigorously symplectic and time-reversible propagator designed to directly simulate nonadiabatic dynamics using spin-mapping variables, demonstrating superior accuracy and computational efficiency compared to existing methods across various models.

Lauren E. Cook, James R. Rampton, Timothy J. H. Hele2026-03-13🔬 physics

Casimir effect with dielectric matter in salted water and implications at the cell scale

This paper demonstrates that a universal contribution to the Casimir interaction in salted water extends its range beyond previous expectations, dominating at distances relevant to actin fibers and suggesting significant implications for biological processes at the cellular scale.

Larissa Inácio, Felipe S. S. Rosa, Astrid Lambrecht, Paulo A. Maia Neto, Serge Reynaud2026-03-13🔬 cond-mat.mes-hall

Rapid Dissipative Ground State Preparation at Chemical Transition States

This paper proposes a dissipative ground state preparation protocol that leverages reaction paths and engineered cooling to efficiently simulate strongly correlated chemical transition states, achieving a gate complexity of $\widetilde{O}(N_o^{3}/\epsilon_E)$ for systems like FeMoco and Cytochrome P450.

Thomas W. Watts, Soumya Sarkar, Daniel Collins, Nam Nguyen, Luke Quezada, Michael J. Bremner, Samuel J. Elman2026-03-13⚛️ quant-ph

Hybrid Quantum-Classical Encoding for Accurate Residue-Level pKa Prediction

This paper introduces a reproducible hybrid quantum-classical framework that combines Gaussian kernel-based quantum-inspired feature mapping with normalized structural descriptors in a Deep Quantum Neural Network to achieve superior cross-context generalization and robustness in predicting residue-level pKa values compared to classical models.

Van Le, Tan Le2026-03-13🔬 physics

Matlantis-PFP v8: Universal Machine Learning Interatomic Potential with Better Experimental Agreements via r2SCAN Functional

The paper introduces Matlantis-PFP v8, a universal machine learning interatomic potential trained on the more accurate r2SCAN functional rather than PBE, which achieves systematically improved agreement with experimental data and high-accuracy references across diverse chemical domains without requiring domain-specific fine-tuning.

Chikashi Shinagawa, So Takamoto, Daiki Shintani, Yong-Bin Zhuang, Yuta Tsuboi, Katsuhiko Nishimra, Kohei Shinohara, Shigeru Iwase, Yuta Tanaka, Ju Li2026-03-13🔬 physics

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