🔬 Category

physics.chem-ph

1044 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.

Nuclear gradients from auxiliary-field quantum Monte Carlo and their application in geometry optimization and transition state search

This paper presents an efficient method for computing accurate nuclear forces within the phaseless auxiliary-field quantum Monte Carlo framework using automatic differentiation, which is then combined with machine learning potentials to successfully perform geometry optimizations and transition state searches that agree closely with coupled-cluster reference values.

Jo S. Kurian, Ankit Mahajan, Sandeep Sharma2026-02-16🔬 cond-mat

Stoichiometrically-informed symbolic regression for extracting chemical reaction mechanisms from data

This paper introduces Stoichiometrically-Informed Symbolic Regression (SISR), a novel data-driven method that combines differential and genetic optimization to accurately extract chemical reaction mechanisms, kinetic equations, and rate constants from time-series concentration data, even in the presence of noise.

Manuel Palma Banos, Joel D. Kress, Rigoberto Hernandez, Galen T. Craven2026-02-13🔬 physics

Charge Transfer with a Spin. I: A Generalized CASSCF Framework for Investigating Charge Transfer in the Presence of Spin-Orbit Coupling

This paper presents a generalized CASSCF framework that extends the eDSC/hDSC method to model charge transfer in systems with an odd number of electrons by incorporating complex-valued spinor orbitals and four electronic configurations to accurately describe ground-excited state curve crossings under spin-orbit coupling.

Alok Kumar, Zhen Tao, Joseph E. Subotnik, Tian Qiu2026-02-13🔬 physics

Charge Transfer with a Spin. II: A Framework for Diabatization which Localizes Charge and Spin

This paper presents a rapidly converging, two-step diabatization framework using complex-unitary rotations to localize both charge and spin in open-shell systems with spin-orbit coupling, thereby generating smooth diabatic potential energy surfaces that preserve dipole and spin properties while maintaining time-reversal symmetry.

Alok Kumar, Zhen Tao, Zuxin Jin, Joseph E. Subotnik, Tian Qiu2026-02-13🔬 physics

Macroscopic Spin-Orbit Interaction through Strong-Field Pumping of Inhomogeneously Aligned Molecular Ensemble

Using Time-Dependent Density Functional Theory simulations, this paper demonstrates that strong-field pumping of an inhomogeneously aligned molecular ensemble with a helical bi-chromatic pump induces a macroscopic spin-orbit interaction, generating high harmonic radiation carrying orbital angular momentum whose sign is determined by the pump's helicity.

Uriel Zanzuri, Sharly Fleischer, Tamar Seideman, Eldad Yahel, Amir Natan, Alon Bahabad2026-02-13🔬 physics

Quantum Spin-1/2 Rings Built from [2]Triangulene Molecular Units

This study reports the on-surface synthesis and atomic-scale characterization of antiferromagnetic S=1/2 quantum spin rings composed of [2]triangulene units on Au(111), revealing that while planar six-membered rings exhibit uniform excitation gaps describable by a Heisenberg model, distorted five-membered rings display asymmetric spin ground states due to structural distortion-induced degeneracy lifting.

Can Li, Manish Kumar, Ying Wang, Diego Manuel Soler Polo, Yi-Jun Wang, He Qi, Liang Liu, Xiaoxue Liu, Dandan Guan, Yaoyi Li, Hao Zheng, Canhua Liu, Jinfeng Jia, Pei-Nian Liu, Pavel Jelinek, Deng-Yuan (…)2026-02-13🔬 cond-mat.mtrl-sci

ArGEnT: Arbitrary Geometry-encoded Transformer for Operator Learning

This paper introduces ArGEnT, a Transformer-based architecture that encodes arbitrary geometries directly from point clouds to enhance DeepONet's ability to learn solution operators for complex physical systems without explicit geometric parametrization, thereby achieving superior generalization and accuracy across fluid dynamics, solid mechanics, and electrochemical applications.

Wenqian Chen, Yucheng Fu, Michael Penwarden, Pratanu Roy, Panos Stinis2026-02-13🤖 cs.AI

Experimental challenges and prospects for quantum-enhanced energy conversion: Stationary Fano coherence in V-type qutrits interacting with polarized incoherent radiation

This paper theoretically demonstrates that stationary Fano coherence can be achieved in a V-type three-level quantum system driven by polarized incoherent radiation without requiring degenerate excited levels, thereby establishing a robust resource for coherence-enhanced energy conversion while outlining the experimental challenges of implementing this model with Rubidium atoms.

Ludovica Donati, Francesco Saverio Cataliotti, Stefano Gherardini2026-02-13🔬 physics.atom-ph