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 presents an improved analytical emission model based on a secondary-emission-surface approach that accurately predicts the angular intensity distribution and flux properties of primary effusive sources across the full range of molecular flow, from transparent to opaque regimes, to guide the design of efficient sources for atomic and molecular physics experiments.
This study investigates the photoelectron circular dichroism (PECD) of the chiral molecule HFC and its heavy open-shell europium complex, demonstrating that PECD remains a practical and sensitive technique for resolving structural details like keto-enol tautomerism in large, complex organometallic systems despite theoretical modeling challenges.
This paper introduces OBDF-SQD, a hybrid quantum-classical method that leverages classical one-body downfolding to incorporate dynamical correlation into an effective active-space Hamiltonian, thereby enhancing the accuracy of sample-based quantum diagonalization for quantum-centric supercomputing without requiring additional quantum circuit resources.
This paper demonstrates that the reported post-pulse dipole instability in adiabatic real-time TDDFT is a numerical artifact caused by incorrect non-linearities in the propagation scheme, which are absent when the same approximation is applied within the response-reformulated RR-TDDFT framework.
This paper argues that the homogeneous linewidth measured in two-dimensional electronic spectroscopy is not solely determined by microscopic coherence loss but is fundamentally defined by the detection observable, with coherent-field measurements reflecting the standard optical coherence time () while population-detected modalities encode additional redistribution dynamics to yield an effective coherence time ().
CrystalREPA is a plug-and-play framework that enhances the stability, validity, and fidelity of generated crystals by aligning generative model representations with frozen universal machine learning interatomic potentials (MLIPs) through a contrastive objective, revealing that an MLIP's effectiveness for transfer depends more on its representation distinguishability than its standard accuracy benchmarks.
This paper proposes a non-autoregressive learning framework that utilizes atomic trajectories as an auxiliary modality during training to enable fast, accurate, and dynamic ionic transport prediction from static structures without requiring sequential inference or trajectory data at inference time.
This paper systematically evaluates nine MACE-based machine-learned interatomic potentials, demonstrating that while from-scratch models require specific high-energy training configurations to reduce errors, fine-tuning large foundation models offers superior transferability and accuracy across diverse catalytic reactions and out-of-distribution scenarios.
This paper presents a general polarizable embedding QM/MM scheme for periodic systems that couples density functional theory with a multipole-expanded water model featuring anisotropic polarizabilities, utilizing far-field multipole expansions and short-range damping to achieve high accuracy and smooth convergence while preventing over-polarization.
This paper introduces a new, accurate analytical expression for the electronic terms of the nuclear Schiff interaction Hamiltonian using Gaussian basis sets, which avoids power series truncation errors that previously led to significant overestimations in molecules like RaO and LrF, while also demonstrating the superiority of even-tempered basis sets for these calculations.