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 theoretical study demonstrates that photoexcited pentacene dimers, utilizing spin-polarized quintet states generated via singlet fission, offer a superior interaction cross-section for detecting small ensembles of nuclear spins compared to traditional pentacene monomers, thereby establishing a baseline for high-sensitivity, chemically tunable molecular quantum sensors.
This paper demonstrates that the dielectrically consistent reference interaction site model (DRISM) can accurately simulate electrochemical double layers when using pair-specific metal-ion parameters, which correct the excessive ion accumulation and asymmetric charging behavior caused by standard Lorentz-Berthelot mixing rules.
The paper introduces the spectral generalized master equation (GME), a new technique that reconstructs the full evolution of multidimensional spectra from short-waiting-time data, thereby drastically reducing experimental costs, eliminating statistical noise, and enabling the study of delicate or complex systems previously inaccessible to current ultrafast spectroscopy methods.
This paper proposes a robust and efficient method to resolve band gap edge eigenstates by decomposing occupation number variance into particle and hole moments, which are then isolated via power narrowing iterations applied to the quasi-purified one-particle density matrix.
This paper introduces TDSCF, a novel linear-response scheme that utilizes a non-Aufbau SCF determinant as a reference for TDDFT to effectively address near-degenerate electronic structures and improve the description of challenging singlet states, while also identifying its specific limitations regarding energy overestimation and numerical instabilities.
This paper demonstrates that the nonequilibrium mechanism responsible for negative electronic friction in molecular nanojunctions inherently generates significant non-Markovian effects that critically influence vibrational dynamics and the stability of Langevin descriptions, as verified by comparison with numerically exact quantum simulations.
This paper presents an open-source, third-party-free GPU-accelerated Path Integral Molecular Dynamics (PIMD) code that enables efficient, first-principles simulations of large-scale identical particle systems, successfully modeling up to 40,000 bosons and offering a promising solution to the Fermion sign problem for tens of thousands of fermions.
This paper introduces time-reversible and piecewise-continuous integrators for the Mapping Approach to Surface Hopping (MASH) method, which leverage its deterministic nature to achieve second-order accuracy () and improved efficiency compared to standard stochastic surface-hopping approaches.
This study utilizes a deep neural network trained on density functional theory data to reveal that while increasing pressure up to 1000 MPa enhances the static dielectric constant of liquid water due to higher density and collective dipole fluctuations, it simultaneously reduces the Kirkwood correlation factor by disrupting the ideal tetrahedral hydrogen-bonding network.
This paper presents a robust, automated methodology that combines hierarchical sparse grid sampling with single-layer sinusoidal neural networks (sinNN) to systematically construct accurate, global, sum-of-products potential energy surfaces capable of achieving spectroscopic precision for high-dimensional quantum dynamics simulations.