997 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 presents a scalable chemical vapor deposition strategy to synthesize twisted graphene layers with pre-designed angles on platinum substrates by leveraging facet-dependent chemical kinetics and substrate reconstruction to control graphene orientation, folding, and tearing.
This paper investigates vibrational excitation in molecular polaritons driven by transient optical pulses, establishing a unified framework that identifies distinct linear and nonlinear scaling behaviors and attributes the nonlinear component to a polariton-mediated intrapulse stimulated Raman-like process.
This study reveals a host-guest co-amorphous structure in isotactic poly(4-methyl-1-pentene) where decane molecules occupy the polymer's inherent amorphous voids, evidenced by the suppression of the first sharp diffraction peak in stretched samples and suggesting new applications for liquid-phase molecular sieves.
This paper introduces a reweighting-based estimator method in Path Integral Monte Carlo simulations that enables the efficient calculation of linear, nonlinear, and cross-species density response functions for interacting quantum many-body systems, such as the uniform electron gas, using only unperturbed system samples.
This paper introduces the multi-reference GW (MR-GW) approximation, a rigorous diagrammatic framework that extends ab initio Green's function methods to strongly correlated molecules by incorporating non-perturbative correlation effects into a multi-determinantal reference, thereby accurately capturing both strong and weak correlations and recovering complex many-body satellites missed by standard GW.
This paper presents a machine learning framework that corrects isotopologue extrapolation errors in molecular energy levels using neural networks for CO and a novel transfer learning approach for CO, thereby significantly improving the accuracy of spectroscopic line lists essential for exoplanet atmospheric studies.
This study demonstrates that entanglement between photoelectrons and residual ions in dissociative photoionization of D molecules suppresses holographic interference fringes due to available which-way information, which can be restored by selecting a single ionic state to act as a quantum eraser.
This paper demonstrates that Tabular Foundation Models (TFMs) enable accurate, cost-efficient, and training-free in-context prediction of molecular properties across pharmaceutical and chemical engineering datasets, particularly when leveraging advanced molecular embeddings like CheMeleon or robust 2D descriptors.
This mini-review summarizes the modern resurgence of geminal wavefunction models in chemistry, highlighting recent methodological innovations and their growing applications in electronic structure theory and quantum computation.
This paper extends cavity-modified spin Zeeman effect theory to relativistic Jahn-Teller systems by deriving analytic expressions for cavity-induced g-factor modifications, revealing that these effects are significant in weak spin-orbit coupling regimes but quenched in strong coupling regimes, with distinct responses for single-particle versus single-hole systems.