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.

Determining Molecular Ground State with Quantum Imaginary Time Evolution using Broken-Symmetry Wave Function

This paper proposes enhancing Quantum Imaginary Time Evolution (QITE) for open-shell molecular systems by replacing the standard Hartree-Fock wave function with a spin- and spatial-symmetry broken wave function augmented by an $S^2$ penalty term, which demonstrates superior convergence and initial overlap with exact solutions in multi-configurational regimes such as diradical character and bond dissociation.

Pawan Sharma Poudel, Kenji Sugisaki, Michal Hajdušek, Rodney Van Meter2026-02-23⚛️ quant-ph

VALID-Mol: a Systematic Framework for Validated LLM-Assisted Molecular Design

The paper introduces VALID-Mol, a systematic framework that integrates prompt optimization, chemical verification, and domain-adapted fine-tuning to transform LLM-assisted molecular design from generating mostly invalid structures to producing 83% chemically feasible molecules with significantly improved binding affinity.

Malikussaid, Hilal Hudan Nuha, Isman Kurniawan2026-02-23🧬 q-bio

Theoretical investigations of tetrameric magnetic molecules for sub-kelvin cooling

This paper theoretically investigates tetrameric magnetic molecules with realistic structures and large spin quantum numbers, demonstrating that a tetrahedral arrangement with ferromagnetic exchange interactions provides the optimal magnetocaloric performance for sub-kelvin cooling.

D. Westerbeck, J. Schnack2026-02-23🔬 cond-mat

Regularised density-potential inversion for periodic systems: application to exact exchange in one dimension

This paper presents a convex analysis-based, Moreau--Yosida regularised formulation of density-functional theory for periodic systems that ensures numerical stability against perturbations, demonstrating through a one-dimensional Hartree--Fock implementation that it is feasible to recover local Kohn--Sham potentials reproducing exact exchange effects.

Oliver M. Bohle, Maryam Lotfigolian, Andre Laestadius, Erik I. Tellgren2026-02-23🔬 cond-mat

Encoding electronic ground-state information with variational even-tempered basis sets

This paper proposes a system-oriented, symmetry-adapted even-tempered basis set design that uses primitive S-subshell Gaussian-type orbitals and only two parameters to efficiently and accurately encode electronic ground-state information, achieving high-quality results for hydrogen systems with reduced optimization costs and improved scalability.

Weishi Wang, Casey Dowdle, James D. Whitfield2026-02-23🔬 physics.atom-ph

A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes

This paper develops a linear vibronic coupling model for polyenes based on the extended Hubbard-Peierls Hamiltonian to benchmark quantum-classical dynamics methods against fully quantum simulations of trans-hexatriene, revealing that while surface hopping better captures short-time dynamics and general trends, multi-trajectory Ehrenfest provides more accurate long-time populations near the specific hexatriene parameter set, though neither method fully reproduces the long-time oscillations observed in fully quantum simulations.

Timothy N. Georges, Louis Summerley, Johan E. Runeson, William Barford2026-02-23🔬 physics

The Entropies

The paper argues that while Shannon entropy effectively describes the canonical ensemble, it is fundamentally inadequate for representing the microcanonical ensemble and fails to provide a theoretical derivation of the Second Law of thermodynamics.

Roumen Tsekov2026-02-23🔬 cond-mat

Ferrofluid bend channel flows for multi-parameter tunable heat transfer enhancement Part 1 Numerical Modeling & Characterization

This study employs numerical CFD simulations to systematically analyze how externally applied non-uniform magnetic fields influence ferrohydrodynamic heat transfer enhancement within a two-dimensional 90-degree bend channel.

Nadish Anand, Warren Jasper2026-02-23🔬 physics.app-ph

Ferrofluid bend channel flows for multi-parameter tunable heat transfer enhancement Part 2 Deep Learning and Neural Network Modeling

This paper employs machine learning models trained on CFD simulation data to predict and enhance convective heat transfer in ferrofluid flows through bend channels under magnetic fields, aiming to advance thermal management in microscale and energy-intensive systems.

Nadish Anand, Prashant Shukla, Warren Jasper2026-02-23🔬 physics.app-ph

Spectral Homogenization of the Radiative Transfer Equation via Low-Rank Tensor Train Decomposition

This paper demonstrates that the spectral complexity of the radiative transfer equation admits a finite effective rank via Young-measure homogenization, enabling highly accurate and efficient low-rank tensor train decompositions that significantly outperform traditional approximations like the correlated-k distribution across diverse molecular and atomic opacity sources.

Y. Sungtaek Ju2026-02-23🔭 astro-ph

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