893 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 compact analytical approximation for the quantum partition function of arbitrary systems of coupled anharmonic oscillators, derived via a temperature-dependent Gaussian path integral approach and optimized by the principle of minimal sensitivity, which achieves high accuracy (1–5% error) across a wide range of temperatures and interaction strengths.
Ab initio molecular dynamics simulations reveal that while alkali metal cations preserve the overall solvation structure of hydrated dielectrons, they increase the dielectron's gyration radius, induce cation-specific arrangements, and suppress reactive events that lead to hydride intermediates in cation-free systems.
This study reveals that C8 and C12 carbon rings undergo dramatic electronic and geometric transitions between polyynic anti-aromatic ground states and cumulenic aromatic triplet states, notably exhibiting a rare violation of Hund's rule in their cumulenic forms.
This paper presents a theoretical framework for diffusio-osmotic flow in long axisymmetric channels with thin electrostatic diffuse layers, demonstrating that while the flow rate in a cylinder matches that of an equivalent slit, variable channel geometries can significantly enhance or retard the flow and tune ionic flux, enabling a simplified cylinder approximation for designing micro- and nanofluidic devices.
This study combines quantum mechanical and molecular dynamics simulations to demonstrate that 8-oxoguanine adopts a Hoogsteen pairing conformation with adenine within polymerase , mimicking the geometry of a canonical adenine-thymine pair and thereby facilitating misincorporation.
This paper demonstrates the room-temperature growth of mono- and few-layer MoS on SiO substrates via pulsed laser deposition and utilizes multiwavelength Raman spectroscopy to characterize film thickness and defect density while providing experimental evidence of symmetry-dependent exciton-phonon coupling in the resulting material.
This paper introduces a Girsanov reweighting framework that efficiently propagates machine-learning interatomic potential uncertainties to rare-event kinetic observables, such as committor probabilities and reaction rates, by estimating sensitivity without the need for costly resampling of reactive trajectories.
This paper demonstrates that classical molecular density functional theory can accurately predict the solvation properties of supercritical CO with computational costs several orders of magnitude lower than conventional molecular simulations, particularly when employing the homogeneous reference fluid approximation.
The paper introduces jQMC, a Python-based, JAX-enabled ab initio Quantum Monte Carlo package that leverages GPU acceleration and automatic differentiation to achieve significant performance gains over traditional Fortran implementations for both Variational and Lattice-Regularized Diffusion Monte Carlo simulations.
This paper introduces a quaternion-based optimal control method to achieve robust dipolar recoupling and polarization transfer in solid-state NMR spectroscopy, effectively mitigating the challenges posed by large chemical shielding anisotropies, as demonstrated through numerical and experimental 19F-to-13C transfer.