794 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.
This paper establishes a novel framework within One-Body Reduced Density Matrix Functional Theory that enables the universal determination of Quantum Fisher Information for fermionic and bosonic ground states directly from the one-body reduced density matrix, thereby avoiding the computational complexity of exponentially large wave functions.
This study demonstrates that negative energetic elasticity is a fundamental and universal property of polymer chains, arising from effective soft-repulsive interactions and governed by a common scaling exponent across random, self-avoiding, and neighbor-avoiding walk crossovers.
This paper introduces a distilled multi-time-step (DMTS) strategy that accelerates molecular dynamics simulations using foundation neural network models by coupling an accurate potential with a faster, distilled model to achieve significant speedups while preserving both static and dynamical accuracy.
This paper reveals that the superior performance of Kohn-Sham coupled cluster theory for strongly correlated systems stems from encoded one-particle density matrix differences rather than orbital nature, enabling near-chemical accuracy for challenging molecules like Cr and introducing a low-cost diagnostic to guide reference selection.
This study investigates the low-energy electron-induced dissociation of 1-propanol by identifying four distinct anion fragments and their energy-dependent yields, which, when supported by Density Functional Theory calculations, reveal site-specific fragmentation pathways consistent with previously studied alcohols.
This paper establishes a unified framework connecting sum-of-squares (SOS) hierarchies with variational two-particle reduced density matrix (v2RDM) theory to construct near-frustration-free Hamiltonian representations that enforce symmetry constraints and improve the efficiency of quantum simulation algorithms for electronic structure problems.
This paper presents a polymer self-consistent field theory for atoms using Gaussian basis functions and an excluded-volume model to enforce the Pauli-exclusion principle, successfully calculating binding energies and electron densities for elements from hydrogen to krypton while recovering standard quantum mechanical limits.
This paper presents a ring polymer self-consistent field theory model that successfully predicts the ground-state binding energies and total electron densities of neutral atoms from hydrogen to neon by enforcing the Pauli exclusion principle through polymer excluded-volume interactions, while revealing that spontaneous spherical symmetry-breaking arises from energy minimization via non-spherical density distributions despite having minimal impact on total binding energies.
This study utilizes time-resolved coincident Coulomb explosion imaging to map the ultrafast structural dynamics of UV-excited diiodomethane, revealing dominant bond cleavage pathways and identifying a transient, short-lived iso- configuration that forms and decays within approximately 200 femtoseconds.
This paper evaluates various exchange-correlation functionals, identifying r2SCAN as the most accurate for reproducing hydrogen molecular properties, to determine their suitability for modeling the molecular-to-metal transition in warm dense hydrogen under high pressure.