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.
Using molecular dynamics simulations, this study demonstrates that strong slit confinement induces a first-order transition in a nanoparticle's position and lateral diffusion via a subcritical pitchfork bifurcation.
This paper demonstrates that applying an optimal parameterization strategy—which uses estimated local mean first passage times to guide trajectory pruning and replication—significantly reduces the variance and improves the reliability of weighted ensemble simulations for complex, high-dimensional molecular folding processes.
This paper presents a machine-learning-accelerated computational approach that uses surface-specific vibrational spectroscopy to demonstrate how graphene oxidation alters interfacial water structure, providing a quantitative spectroscopic fingerprint to reconcile conflicting experimental data.
This paper introduces tmQM-RDF, a knowledge graph dataset containing detailed qualitative and quantitative descriptions of approximately 50,000 transition metal complexes designed to facilitate machine learning and computational research in the field.
DCM-net is an efficient, equivariant neural network that generates stable and continuous distributed charge models of arbitrary resolution, providing highly accurate molecular electrostatic potential predictions that outperform conventional point charge models and rival atomistic multipole expansions.
This paper evaluates the numerical accuracy and convergence of the Yambo code's GW implementation by comparing the Godby-Needs plasmon-pole model and the multipole approximation against the GW100 benchmark dataset.
This study employs first-principles Green's function theory and the nuclear-electronic orbital method to demonstrate how proton quantum effects influence the nature and anisotropy of electronic excitations in hydrogen-bonded eumelanin.
This paper describes new double-quantum excitation schemes for near-equivalent spin-1/2 pairs in solution NMR that utilize the spinor behavior of two-level systems to manipulate coherence phases through either symmetry-based pulse sequences or spin-lock-induced crossing (SLIC).
The paper proposes a "compensated-SLIC" (cSLIC) method that uses a repetitive sequence with two different radiofrequency amplitudes to robustly correct for field amplitude deviations in strongly coupled NMR systems without increasing the total sequence duration.
This paper demonstrates that enzyme-coated colloids can be organized into chemical logic circuits that autonomously sense environmental signals and coordinate collective motion to perform specific tasks, such as identifying and suppressing invasive threats.