985 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 modal backflow neural quantum state ansatz combined with a selected-configuration scheme and vibrational self-consistent field pretraining to efficiently solve anharmonic vibrational problems, achieving spectroscopically accurate results for both artificial and ab initio Hamiltonians.
This paper reports an efficient, parallelized, spin-free implementation of the renormalized internally-contracted multireference coupled cluster with singles and doubles (RIC-MRCCSD) method within the ORCA software suite, which achieves computational costs comparable to single-reference CCSD while avoiding high-order reduced density matrices and demonstrating both scalability to large systems and accuracy comparable to various perturbation theories.
This paper introduces an n-mode quantized framework for general high-dimensional vibronic Hamiltonians that enables accurate simulation of complex photochemical dynamics, such as those in maleimide, using the density matrix renormalization group algorithm.
This study demonstrates that while Hartree-Fock and various density functional theory methods exhibit moderate absolute errors in predicting molecular first hyperpolarizability, their consistent preservation of perfect pairwise rankings across diverse functional and basis set combinations validates their utility as computationally efficient fitness functions for evolutionary molecular design.
The paper introduces KinetiDiff, a structure-based framework that integrates geometry-complete diffusion with real-time AutoDock Vina gradient guidance to successfully generate potent, synthetically accessible, and diverse de novo inhibitors for the ACVR1 kinase target in Fibrodysplasia Ossificans Progressiva, outperforming both neural proxy and unguided approaches.
This study demonstrates that coupling molecules to a quantum-magnetic cavity field can fundamentally alter their potential energy surfaces, inducing metastability, inverting spin gaps, and stabilizing symmetric geometries in open-shell rings by suppressing Jahn-Teller distortions, thereby offering a new pathway for cavity-engineered chemistry beyond the long-wavelength approximation.
This paper introduces a chaos-diagnostic framework combining multireference electronic structure theory, Adiabatic Gauge Potentials, and Random Matrix Theory to demonstrate how quantum chaos suppression at transition states enhances proton-transfer tunneling in ultracold astrophysical environments, thereby offering a new metric for refining ion-molecule reaction models in planetary atmospheres.
This paper reviews data-driven and machine learning approaches, particularly descriptor-based models and interatomic potentials trained on DFT data, that accelerate point defect simulations in solid-state materials by enabling rapid, quantum-mechanically accurate predictions of properties like formation energies and vibrational free energies for high-throughput screening and experimental integration.
This paper introduces a general and efficient semiclassical framework for computing phase-resolved multidimensional single- and double-quantum spectra of anharmonic molecular polaritons, which successfully explains the polariton bleach effect and enables the direct probing of anharmonicity imprints on double-excitation manifolds.
This paper demonstrates that extending the Judd-Ofelt theory to account for 4f5d configuration effects significantly improves the description of Pr3+:YAG's luminescence properties, yielding more reliable spectroscopic data and confirming the feasibility of efficient laser operation at new wavelengths including 566 nm and 931 nm.