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 study demonstrates that high-entropy doping of the NASICON cathode NaV(PO) with Cr, Mo, Al, Zr, and Ni significantly enhances structural stability, activates the V/V redox couple, and optimizes interfacial kinetics, resulting in high capacity, excellent cycling stability, and a high-energy full cell performance for sodium-ion batteries.
This paper presents a unified MPI parallelization framework within the MetaWave platform that abstracts computational steps into dynamically-scheduled loops, demonstrating its high efficiency and capability to perform large-scale iCIPT2 calculations for benchmarking complex chemical systems like cyclobutadiene, benzene, and ozone.
The paper introduces ACE-Mol, a model that achieves state-of-the-art molecular property prediction by leveraging cheap, scalable weak supervision from programmatically derived motifs and natural language descriptors to create task-adaptive, interpretable chemical representations.
This paper introduces an active space partitioning strategy for Unitary Coupled Cluster (UCC) theory that significantly reduces computational costs by treating internal excitations with a fourth-order perturbation truncation and external excitations at the MP2 level, demonstrating that an interacting formulation with canonical orbitals achieves high accuracy using only 15–25% of virtual orbitals while offering a scalable path for both classical and quantum simulations.
This paper introduces a tensor network-based framework for constructing "tensorized" orbitals that overcome the computational constraints of traditional basis sets, enabling more accurate and compact representations that significantly reduce energy errors in quantum chemistry calculations.
The paper proposes a protocol for sympathetically cooling large trapped molecular ions into a single quantum rotational state by combining resonant coupling with laser-cooled atomic ions, coherent microwave excitation, and sideband cooling, thereby enabling applications in quantum information and high-precision spectroscopy.
This paper demonstrates that dynamic mean-field theory (spinDMFT) effectively simulates the interplay of dipolar and quadrupolar interactions in complex NMR systems by reducing them to solvable single-site problems, achieving remarkable agreement with experimental data on aluminum nitride while highlighting the critical importance of local quantum effects.
This paper proposes a universal theoretical framework to derive the joint probability density and correlation coefficient between a diffusing particle's first-reaction time and its accumulated boundary local time, providing explicit analytical solutions for various domains and validating them with Monte Carlo simulations to explore the effects of boundary reactivity, shape, and interior obstacles.
This paper presents a single-run dynamical measurement method that determines the saturation vapor pressure and the enthalpies of sublimation and vaporization for -methyl acetamide as it undergoes successive solid-solid and solid-liquid phase transitions within a vacuum chamber.
This study presents a fully experimental framework combining inelastic neutron scattering and electron paramagnetic resonance to quantify spin-phonon coupling coefficients in molecular qubits, revealing how specific vibrational regimes and structural distortions in copper(II) porphyrins dictate spin relaxation rates and enable room-temperature coherence.