🔬 Category

physics.chem-ph

1032 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.

Generalized density functional theory framework for the non-linear density response of quantum many-body systems

This paper presents a generalized density functional theory framework that links free-energy functional derivatives to non-linear static density response functions, deriving explicit expressions for higher-order responses (including the first theoretical cubic response) and validating them against Kohn-Sham simulations to provide exact constraints for improving approximations in warm dense matter applications.

Zhandos A. Moldabekov, Cheng Ma, Xuecheng Shao, Sebastian Schwalbe, Pontus Svensson, Panagiotis Tolias, Jan Vorberger, Tobias Dornheim2026-03-16🔬 cond-mat

Neutral Barium in Solid Neon: Optical Spectroscopy and First Excited State Lifetime

This study presents optical spectroscopy and the first lifetime measurement (0.39 ± 0.02 s) of the barium 5d6s ³D₁ state in a neon matrix at 6.8 K, characterizing matrix-induced shifts and relaxation channels to inform future electron electric dipole moment searches using barium monofluoride.

Alessandro Lippi, Giovanni Carugno, Roberto Calabrese, Federico Chiossi, Marco Guarise, Madiha M. Makhdoom, Giuseppe Messineo, Jacopo Pazzini2026-03-16🔬 physics.atom-ph

Nuclear-Electronic Quantum Dynamics in a Plasmonic Nanocavity

This paper demonstrates that real-time nuclear-electronic orbital time-dependent density functional theory (RT-NEO-TDDFT) coupled to multimode, lossy plasmonic nanocavities can efficiently simulate and reveal how strong light-matter coupling modifies ultrafast excited-state proton transfer dynamics and generates distinct spectroscopic signatures, such as Rabi-like oscillations and resonance evolution.

Jonathan H. Fetherolf, Tao E. Li, Sharon Hammes-Schiffer2026-03-16🔬 physics

Polymer-Residue Accessibility Shapes Sequence Dependence of Critical Temperatures for Phase Separation

This paper introduces a residue-accessibility parameter (RAP) within an analytical perturbative framework to quantitatively explain how monomer accessibility governs the sequence-dependent critical temperatures of polymer phase separation, successfully rationalizing extensive Monte-Carlo simulation data across diverse polymer systems.

J. Pedro de Souza, Benjamin Sorkin, Amala Akkiraju, Athanassios Z. Panagiotopoulos, Howard A. Stone2026-03-16🔬 cond-mat

Reaction-Level Consistency within the Variational Quantum Eigensolver: Homodesmotic Ring Strain Energies of Cyclic Hydrocarbons

This paper demonstrates that employing a symmetry-guided active space selection protocol within the Variational Quantum Eigensolver framework ensures reaction-level consistency for homodesmotic ring strain energy calculations, achieving chemical accuracy across cyclic hydrocarbons of varying complexity.

L. Roy, M. Sarkar, M. Tewari, A. Kumar, M. Paranjothy2026-03-16🔬 physics

Hydrogen-atom roaming reactions in water clusters: Unveiling an unusual dimension of water reactivity through first-principles calculations and machine learning

Through first-principles calculations and machine learning, this study reveals a previously unrecognized hydrogen-atom roaming reaction mechanism in water clusters, identifying the reactant dipole moment as the key factor governing this unique pathway that complements the fundamental understanding of water reactivity.

Rui Liu, Baiqiang Liu, Zhen Gong, Zhaohua Cui, Yue Feng, Zhigang Wang2026-03-16🔬 physics

Resource-efficient Quantum Algorithms for Selected Hamiltonian Subspace Diagonalization

This paper introduces a resource-efficient quantum selected configuration interaction (QSCI) algorithm in the configuration interaction matrix (CIM) framework with optimal qubit scaling and novel error mitigation, and further proposes a hybrid quantum-classical QSHCI variant that achieves performance comparable to classical heat-bath CI while significantly reducing quantum resource requirements.

Vincent Graves, Manqoba Q. Hlatshwayo, Theodoros Kapourniotis, Konstantinos Georgopoulos2026-03-16⚛️ quant-ph