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.
The paper introduces SpaceGFN, a generative framework that transforms chemical space into a programmable object by decoupling the explicit construction of synthetically coherent molecular universes from GFlowNet-based exploration, thereby enabling both targeted discovery of novel scaffolds and synthesis-aware lead optimization.
This paper introduces a comprehensive tensorial extension to the Memory Kernel Coupling Theory (MKCT) that overcomes challenges in evaluating memory kernels, enabling accurate and efficient simulation of non-Markovian dynamics across diverse open quantum systems including the spin-boson model, the Fenna-Matthews-Olson complex, and one-dimensional lattice models.
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.
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.
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 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 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.