785 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 presents a deterministic quantum algorithm that efficiently constructs antisymmetric fermionic states in first quantization mapping using -gates and dirty ancilla qubits, offering a significant performance advantage over sorting-based methods for systems where the particle count is less than the square root of the available orbitals.
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 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 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 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.
This paper introduces a systematic protocol combining constraint enforcement, flexible functional forms, and modern optimization to develop the COACH functional, a range-separated hybrid meta-GGA that achieves superior accuracy and transferability across molecular benchmarks while highlighting the need for nonlocal information to overcome current performance limits.
This paper demonstrates that a computationally efficient workflow combining DFT interface calculations with Koopmans spectral functionals can accurately predict the band structures and level alignments of rutile, anatase, and brookite TiO, offering a promising strategy for screening novel photocatalysts for water splitting.
This paper establishes that high-resolution NMR spectra exhibit mirror symmetry about the mid-resonance frequency if and only if the spin resonant frequencies are symmetrically positioned and the J coupling matrix is symmetric about the secondary diagonal, a finding validated through theoretical calculations for 4-, 5-, and 6-spin systems.