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 introduces a self-reflective molecular design framework that replaces scalar feedback with detailed physicochemical rationales from first-principles calculations, enabling large language models to achieve near-perfect accuracy in generating molecules with specific electronic properties by understanding the causal mechanisms behind design failures.
This study utilizes operando scanning photoelectrochemical microscopy and theoretical calculations to demonstrate that photon energy and nanostructure geometry jointly govern CO2 reduction selectivity on plasmonic Au/p-GaN photocathodes by modulating hot-carrier energy and transport pathways to favor CO production over H2 evolution.
This paper systematically maps the four-dimensional parameter space of double microwave shielding to identify optimal operating regimes that maximize loss suppression and interaction tunability for polar molecules, ultimately identifying heavy, strongly dipolar species as the most promising candidates for future quantum simulation experiments.
This paper proposes a unified variational framework that defines the random phase approximation (RPA) as a Hessian closure approximation within a common source-variable hierarchy, thereby establishing a coherent theoretical link between density functional theory, linear-response time-dependent DFT, one-body reduced density matrix functional theory, and many-body perturbation theory.
The paper proposes VEDA, a unified SE(3)-equivariant framework that combines variance-exploding diffusion with annealing to overcome the efficiency-accuracy trade-off in 3D molecular generation, achieving state-of-the-art chemical validity and remarkable conformational stability with only 100 sampling steps.
This paper presents an extended Onsager real-cavity framework that derives closed-form expressions for the Casimir–Polder interaction of small molecules in dielectric liquids near planar interfaces, revealing how local-field screening and cavity geometry govern the transition between open and closed-cavity regimes.
This paper derives and evaluates static effective Hamiltonians for molecular systems using constrained and moment-based Random Phase Approximation (cRPA and mRPA) downfolding methods, demonstrating that while cRPA successfully captures both dynamical and strong correlations, mRPA and restricted cRPA variants may fail to describe bond dissociation due to an overemphasis on dynamical correlation.
This paper proposes two new, affordable density-based diagnostics, and , to assess the degree of static correlation and the convergence of electron density in coupled cluster calculations, thereby predicting the importance of post-CCSD(T) correlation effects.
This paper presents comprehensive, parameter-free *ab initio* quantum calculations of CO collisional properties with H and He that achieve the 10% precision required for JWST-era exoplanet studies, offering a significant improvement over existing empirical data and providing database-ready products for diverse scientific applications.
This study employs Monte Carlo simulations of two-dimensional site interaction models to demonstrate that while water-alcohol mixtures remain fully miscible regardless of alcohol tail length, they exhibit increasing micro-segregation driven by water self-aggregation and charge ordering, offering insights into the physics of real hydrogen-bonding systems that differ from their three-dimensional counterparts.