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 paper demonstrates within the exact factorisation framework that non-adiabatic electron-nuclear correlations induce electronic de-orthogonalisation, dynamically generating interference in the nuclear density even when starting from a superposition of orthogonal electronic states.
This paper demonstrates that chiral molecules support time-even spin-momentum correlations in photoionization that are revealed only through conditioned measurements, arguing that such correlations constitute the fundamental origin of chirality-induced spin selectivity (CISS) phenomena and identifying the specific molecular pseudovectors governing these spin-conditioned photoelectron currents.
This study employs machine-learned interatomic potentials to simulate Ruddlesden-Popper chalcogenides, revealing diverse new polymorphs, unique structural behaviors like negative thermal expansion and ascending symmetry breaking, and layer-dependent tilt patterns driven by the competition between octahedral rotations and interface rumpling.
The paper proposes DOCI-QSCI, a method that doubles the accessible orbital space for quantum selected configuration interaction by sampling the seniority-zero space and expanding it via Cartesian product, and further enhances accuracy through ph-AFQMC post-processing to successfully treat challenging strongly correlated systems where traditional methods fail.
This paper challenges the conventional understanding of impact charging by demonstrating that, unlike conductive particles, polymer particles acquire an impact charge that scales linearly with their pre-impact charge and reverses polarity at a divergence point due to the transfer of attracted counter-ions.
This paper proposes a computationally efficient enhanced sampling method that approximates the machine-learned committor function entirely within descriptor space to bypass costly coordinate gradients, thereby retaining robust sampling performance while enabling the study of rare events previously infeasible with the original formulation.
This study investigates the drug release kinetics and mechanisms of diclofenac-loaded polyurethane films under static and dynamic conditions, revealing that while diffusion is the dominant mechanism, release rates are enhanced by higher flow rates and drug loads, with static conditions showing greater sensitivity to dosage variations.
This study demonstrates that machine learning regression models, particularly non-linear Kernel Ridge regression, can effectively correct errors in tensor hypercontraction-approximated MP3 calculations, reducing root mean squared errors for molecular and reaction energies by factors of 6–9 and 2–3, respectively, compared to canonical MP3 reference values.
This paper presents a parameter-free microscopic approach that successfully reproduces experimental photoluminescence spectra of CdSe/CdS nanocrystals by demonstrating that second-order diagonal vibronic couplings are the dominant source of homogeneous linewidth broadening at temperatures above 100–150 K, while off-diagonal couplings play a negligible role until near room temperature.
This paper theoretically demonstrates that while twisted x-ray beams cannot generate a dichroic signal from randomly oriented chiral molecules regardless of the beam profile, a measurable dichroic response emerges when the molecules are oriented, thereby defining the specific conditions required for detecting chirality via such scattering.