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.
This study establishes a roadmap for creating transferable Machine-Learning Interatomic Potentials for macromolecular systems by demonstrating that convergence in chemical environments and careful neighbor list construction enable accurate extrapolation from small n-polyalkane training data to larger polymers without prohibitive computational costs.
The AMORE-MD framework utilizes the ISOKANN algorithm and iterative enhanced sampling to automatically identify interpretable, atomistic reaction mechanisms for rare conformational transitions in molecular dynamics without requiring prior knowledge of collective variables or pathways.
This paper introduces the computable information density (CID) as a universal, data compression-based metric that instantaneously quantifies configurational entropy across diverse molecular systems without requiring prior knowledge of structural features, thereby enabling entropy-driven materials design.
This paper demonstrates that a semi-supervised, chemically-inspired training-by-proxy approach for generative variational autoencoders can drastically reduce the computational cost of multireference simulations, enabling the efficient design of Dy(III) complexes with record-breaking magnetic anisotropy from small datasets.
This paper presents a computationally efficient single-particle method with core holes and semiempirical corrections that accurately predicts L- and M-edge X-ray absorption and electron energy-loss spectra for molecules and solids, offering performance comparable to or better than slower TDDFT calculations while highlighting the limitations of single-particle approximations in capturing multiplet effects.
Researchers synthesized and characterized a CCl molecule exhibiting half-Möbius topology with helical orbitals, demonstrating its reversible switching between chiral singlet states and a planar triplet state driven by a helical pseudo Jahn-Teller effect.
This paper presents an efficient reduced-dimensional theoretical model that successfully simulates coincident three-ion momentum imaging of diiodomethane photodissociation, revealing a ~340 fs rotational period for the CH₂I fragment and demonstrating good agreement with experimental kinetic energy and angular correlation data.
This paper presents accurate, four-dimensional adiabatic potential energy surfaces for diiodomethane's ground and low-lying excited states, constructed via spline interpolation to enable detailed molecular dynamics simulations of its photochemical dissociation and rearrangement pathways near 260 nm.
This paper derives closed-form expressions and validates via simulations that molecular collisions in quiescent fluids generate scale-dependent velocity fluctuations characterized by a power-law decay of variance with increasing coarse-graining scale, while emphasizing the necessity of phase coherence for integrated transfer diagnostics and cautioning against extrapolating these collision-only results to inertial cascade dynamics.
This paper reports the first experimental demonstration of a frequency- and time-resolved single-molecule fluorescence quantum light spectroscopy (SMFg2-QLS) on IDTBT polymer chains, successfully measuring second-order quantum coherence functions that reveal non-trivial excited state dynamics and suggest the presence of intrinsic quantum coherence.