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 explains the phenomenon of grokking in deep neural networks as a noise-driven escape from metastable states during first-order phase transitions induced by L2 regularization, where stochastic gradient descent noise eventually allows the model to overcome energy barriers and achieve generalization after prolonged overfitting.
This paper introduces a large-scale autoregressive generative model pretrained on 133 million catalyst structures that enables controllable inverse design by generating valid catalysts with specific categorical and continuous properties, thereby significantly improving screening efficiency for reaction-targeted discovery.
This paper investigates the inertial Brownian gyration of a microscopic ellipsoid confined in an asymmetric trap and coupled to two thermal reservoirs, revealing how nonequilibrium steady-state dynamics depend on particle shape, orientation, and inertia beyond the previously studied overdamped spherical cases.
This paper introduces a modular, solver-independent framework for constrained orbital optimization on the Stiefel manifold that unifies various electronic structure methods (MP2, CASCI, DMRG) to recover lower-energy stationary solutions, accelerate convergence, and improve potential energy curve smoothness compared to fixed-orbital approaches.
This combined theoretical and experimental study demonstrates that photoexcitation in fluoropyridine induces a charge redistribution that significantly enhances the nitrogen site's sensitivity to local vibrations via increased Coulomb interactions, while the fluorine site remains primarily responsive to vibrational relaxation, thereby establishing a new pathway for probing ultrafast dynamics and conical intersections in complex molecular systems.
This paper presents a thermodynamically consistent model for ion exchange membranes in multi-ionic environments that integrates mass-action site occupation with mean-field electrostatic interactions to accurately reproduce both static and dynamic membrane properties, thereby providing a robust foundation for theory-driven membrane optimization.
This paper challenges the common heuristic that richer spectral features guarantee better generalization by demonstrating through a comprehensive spectral analysis of kernel ridge regression on molecular benchmarks that the relationship between spectral richness and performance is highly dependent on the specific representation and task, with simpler features like ECFP often outperforming complex transformer or 3D descriptors in low-data regimes.
This paper demonstrates that a fundamental statistical-mechanical constraint causes the free energy to diverge around conical intersection seams, explaining why classical nuclei in mixed quantum-classical simulations naturally avoid exact electronic degeneracies while still effectively mediating nonadiabatic transitions.
This study demonstrates that within the quantum-centric supercomputing framework, the accuracy of Sample-based Quantum Diagonalization (SQD) energies for the Local Unitary Cluster Jastrow ansatz is primarily determined by configuration recovery rather than the specific initialization strategy, revealing that computationally cheaper methods like random initialization perform competitively with expensive CCSD-based approaches.
This paper clarifies the concept of charge-conjugated second quantization, originally used for a bottom-up construction of the many-electron relativistic QED Hamiltonian, by expressing it in terms of quantized electronic and positronic Dirac fields to enhance conceptual transparency.