785 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 introduces SC3, a rigorously curated multi-solvent solubility benchmark with a recalibrated aleatoric limit and advanced evaluation metrics, revealing that current state-of-the-art models remain significantly less reliable than previously assumed and highlighting the critical role of calibrated uncertainty for future improvements.
RLEASE is a reinforcement learning-based engine that automates geometry-dependent active space selection for multireference electronic structure calculations by training a neural network to predict orbital scores, thereby enabling high-throughput workflows without the need for expert intuition or costly preliminary DMRG calculations.
This study demonstrates the highly chemoselective and stereospecific surface synthesis of tetraaza[4]radialenes via a [1+1+1+1] cycloaddition of isocyanides on Au(111), followed by their long-range 2D crystallization into homochiral structures driven by enantioselective molecular recognition.
This paper presents an all-electron numerical atom-centered orbital implementation of the dynamical Bethe-Salpeter equation for extended systems, which incorporates dynamical screening effects and is validated through applications to molecular crystals like naphthalene.
This paper introduces Covalent Field Theory (CFT), a framework that resolves longstanding ambiguities in molecule-surface interactions by redefining chemical affinity as a continuous interfacial property rather than a discrete geometric attribute, thereby providing a theoretical basis for active site emergence, linear scaling relations, and Brønsted-Evans-Polanyi correlations across complex surfaces.
This systematic study demonstrates that while three-dimensional conformer ensembles significantly improve the prediction of solvation-dependent properties by capturing more information per feature than 2D fingerprints, their overall performance is often limited by pre-computed feature bottlenecks, leading to a practical framework for determining when the computational investment in conformer generation is justified.
This paper investigates collisional energy transfer between ethanimine isomers and helium atoms by constructing accurate potential energy surfaces and applying three scattering methods to reveal strong transition propensities, minor isomeric differences, and the utility of mixed quantum/classical approaches at higher energies.
This paper introduces DMCD, a memory-efficient Diffusion Monte Carlo algorithm that replaces the traditional breadth-first swarm approach with a depth-first, stack-based traversal to unify particle transport and eigenvalue problem treatments while effectively managing walker pools.
Quantum chemical calculations demonstrate that static electric fields induce the dissociation of HF and HCl at different thresholds due to HCl's higher polarizability, providing a molecular-scale explanation for the contrasting acid strengths of these hydrogen halides in hydrogen-bonded environments.
Using polarization-controlled optical spectroscopy and electronic structure theory, this study reveals that the singlet-triplet electronic mixing in the triplet-pair state of strongly coupled pentacene dimers remains persistent throughout its evolution regardless of nuclear reorganization or structural fluctuations, indicating that triplet-pair decorrelation is outcompeted by decay.