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 presents a free-energy model that quantitatively predicts bubble nucleation parameters on electrocatalytic surfaces, revealing power-law scaling relationships between activation energy, critical radius, and supersaturation, while offering practical guidelines for optimizing electrolyzer catalyst design.
This review explores recent advances in applying quantum field theory to chemical systems, highlighting how it overcomes the computational limitations of traditional quantum-matter theory for large complexes and reveals novel phenomena arising from interactions between molecules and quantized fields in environments like cavities and solvents.
By integrating artificial neural networks with large-scale molecular dynamics simulations, this study demonstrates that the diamond-ice interface significantly alters high-pressure water behavior by lowering the superionic transition temperature, inducing spontaneous bcc-to-fcc phase transitions via the inverse Bain mechanism, and redefining the stability fields of ice phases, thereby resolving discrepancies between theoretical predictions and experimental observations.
This study presents a non-isothermal analytical model demonstrating that in-phase harmonic perturbations of current density and temperature in a PEM fuel cell's cathode catalyst layer can reduce or even eliminate proton transport losses, thereby lowering impedance and static polarization resistivity.
TENSO is a versatile, open-source software package that enables numerically exact simulations of non-Markovian open quantum dynamics in complex thermal environments by utilizing efficient tree tensor network decompositions of the hierarchical equations of motion to overcome dimensionality challenges.
This paper proposes that integrating High-Performance Computing, Machine Learning, and High-Performance Quantum Computing into a unified framework will overcome the historical trade-off between chemical accuracy and computational scalability, thereby revolutionizing next-generation drug discovery and materials science.
This study demonstrates that Zn-Al alloy electrodes with 10–15 wt.% aluminum content significantly enhance alkaline oxygen evolution reaction performance by optimizing thermodynamic stability and electronic structure, achieving superior catalytic activity and lower overpotentials compared to pure zinc and other transition-metal-based catalysts.
This paper theoretically investigates the rotational excitation of asymmetric-top molecular ion isotopologues HO, HDO, and DO by electron impact using a combined framework of R-matrix scattering, multichannel quantum-defect theory, and adapted frame transformation and Coulomb-Born approximations to provide state-resolved cross sections and kinetic rate coefficients.
This paper presents a data-free reinforcement learning framework that integrates quantum mechanics calculations to generate novel molecules with desired properties, achieving significant speed-ups and success in both known and unexplored chemical spaces without relying on pre-trained datasets.
This paper presents a numerically exact, non-perturbative, and non-Markovian framework called AO-HEOM, derived from a three-dimensional rotationally invariant system-bath model, to investigate the quantum dynamics and linear absorption spectra of atomic orbitals in Coulomb potentials interacting with thermal baths.