1038 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 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.
Using the numerically exact hierarchical equations of motion method, this study reveals that strong light-matter coupling in optical cavities fundamentally alters electron transfer dynamics by inducing saturation in the strong-coupling regime and generating non-monotonic, oscillatory rate behaviors through vibronic polariton formation and quantum interference among electronic, vibrational, and photonic degrees of freedom.
This paper proposes a pioneering approach using predictive modeling and digital simulation services to identify high-performing, sustainable natural ingredient combinations that can effectively replace synthetic components in personal care formulations amid tightening regulations and consumer demand.
This study demonstrates that the zwitterionic form of glycine acts as an effective electron trap and shield for thymine via a doorway mechanism, facilitating electron transfer while preventing damaging proton transfer in bulk solvated conditions.
This review presents the exact factorization framework as a versatile tool for studying diverse quantum many-body problems, extending beyond its traditional application in electron-nuclear dynamics to include exact electron-only and photon-electron-nuclear factorizations.
This paper demonstrates that electric fields can systematically control atom-molecule Feshbach resonances in ultracold sodium-potassium mixtures, revealing distinct trimer bound states and providing a new method for manipulating polyatomic quantum matter.
This paper introduces a novel X2Ccorr scheme that systematically improves the treatment of relativistic two-electron contributions through picture-change corrections, demonstrating its efficacy via benchmark calculations on chalcogen diatomics and complex neodymium aqua-ions.
This paper presents a unified Kähler manifold framework that systematically derives linear response equations for computing electronic excitation energies across various variational models, offering a streamlined alternative to traditional methods like Casida's derivation for Hartree-Fock and DFT.
This study establishes a robust framework for modeling electrified metal-electrolyte interfaces by systematically deriving effective electrode-ion interactions from free-energy profiles, demonstrating that precise force field parameterization and machine-learned potentials are critical for accurately capturing specific ion adsorption effects that significantly alter interfacial properties like the potential of zero charge and differential capacitance.