1032 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 a hybrid quantum-classical framework combining Density Matrix Embedding Theory (DMET) and Variational Quantum Eigensolver (VQE) to overcome resource limitations in quantum chemistry, successfully achieving accurate and efficient geometry optimization for large molecules like glycolic acid that were previously intractable.
This paper introduces a Lagrangian-based technique that replaces the computationally expensive requirement of DFT calculations with a single coupled-perturbed Kohn-Sham calculation to efficiently generate unbiased atomic forces in ab initio Variational Monte Carlo, thereby improving their consistency with potential energy surfaces and accuracy relative to CCSD(T) benchmarks.
This paper presents the development and validation of a novel ReaxFF force field for the CO/O/CO2 system, which reveals that a supercritical CO2 matrix acts as an efficient third body to stabilize the exothermic CO oxidation reaction by dissipating excess energy through molecular collisions, thereby preventing the immediate dissociation of the newly formed CO2 product.
This paper introduces a physics-encoded Kolmogorov-Arnold Chemical Reaction Neural Network (KA-CRNN) framework that learns continuous, interpretable state-of-charge-dependent thermal decomposition kinetics for Li-ion cathodes directly from DSC data, overcoming the limitations of existing models that rely on discrete or scalar kinetic parameters.
This paper demonstrates that a novel phase space electronic Hamiltonian framework significantly outperforms the standard Born-Huang approach in calculating vibronic energy gaps and matrix elements for the Shin-Metiu model, suggesting its superior utility for simulating electron transfer and spin-dependent dynamics across multiple electronic surfaces.
This study utilizes advanced computational methods to demonstrate that intermolecular base pairing and - stacking interactions in adenine-thymine base pairs induce electron delocalization that stabilizes low-energy shape resonances and extends their lifetimes, thereby highlighting the critical role of DNA's structural environment in modulating electron attachment processes.
This paper introduces a transfer-learning framework utilizing generative molecular language models, pretrained on extensive chemical data and fine-tuned with curated energetic materials datasets, to overcome data scarcity and accelerate the discovery of next-generation energetic materials through fragment-based encodings.
This study demonstrates that despite fundamentally different interaction origins—metallic-like isotropic potentials versus entropic forces from hard polyhedra—two distinct particle systems exhibit identical complex crystallization pathways and local structural evolution because their interactions are effectively similar when mapped to an equivalent pairwise potential.
This paper establishes a universal scaling rule linking molecular anharmonicity, excitonic coupling, and Rabi splitting to demonstrate how intrinsic many-body interactions can resurrect genuine polaritonic double-quantum coherences in molecular ensembles, which are otherwise suppressed by collective cavity delocalization, thereby providing a predictive framework for engineering robust optical nonlinearities in J-aggregates.
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