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.
This paper introduces a novel density-based framework for evaluating continuous local symmetry and chirality in molecules, addressing the limitations of existing global measures to provide deeper insights into structure-property relationships.
This study employs molecular dynamics simulations using the extended Madrid-2019 force field combined with TIP4P/2005 water to accurately predict the thermodynamic, structural, and transport properties of perchloric acid solutions across various concentrations and temperatures, demonstrating excellent agreement with experimental data for densities and moderate agreement for viscosities.
This paper presents a first-principles many-body model that uses an influence functional approach within path integral Monte Carlo simulations to demonstrate how coupling to optical phonons significantly renormalizes Wannier-Mott exciton binding energies at elevated temperatures, achieving quantitative agreement with experimental data.
This paper introduces radial gausslets, a generalized three-dimensional basis set for atomic systems that retains the computational advantage of diagonal electron-electron interaction terms while achieving high accuracy and compactness in Hartree-Fock and exact diagonalization calculations.
This paper generalizes the quasi-classical doorway-window methodology to simulate multi-pulse spectroscopies, demonstrating through *ab initio* simulations of the heptazineHO complex that pump-stimulated experiments provide significantly richer insights into ultrafast radiationless relaxation dynamics than conventional pump-probe and 2D techniques.
This paper introduces a novel Doppler-based dual-comb coherent Raman spectromicroscopy technique that utilizes a single ultra-broadband laser source to generate time-domain coherent Raman signals via cross-phase modulation, enabling fast, background-free, and high-resolution label-free chemical imaging with nondestructive pulse energies.
This study utilizes hexapolar state selection to orient 2-bromobutane and analyzes the vector correlations between photofragment recoil velocity, transition dipole, and permanent dipole moments, revealing that the slight spatial arrangement of these vectors results in negligible differences in photofragment angular distributions between the molecule's enantiomers.
This paper reorganizes exact density-functional theory into two parallel variational hierarchies rooted in Lieb's interacting and exact ensemble noninteracting formulations, clarifying their relationship to the Kohn-Sham construction and unifying concepts like fractional particle numbers and derivative discontinuities within a single framework.
This paper develops an analytical framework demonstrating that short-time ballistic exciton transport in disordered molecular aggregates is governed primarily by a synergistic interplay between average intermolecular coupling and off-diagonal coupling disorder, rather than by diagonal energetic disorder.
This paper establishes a unified variational framework for the inverse Kohn-Sham problem by identifying the fixed-density constrained search as a natural anchor, thereby demonstrating that diverse existing inversion methods are equivalent realizations of the same underlying optimization structure that differ primarily in how they treat state equations and density constraints.