1044 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 commentary reviews the foundational 2009 paper on Event-Chain Monte Carlo (ECMC), explaining how its shift from detailed balance to global balance has evolved from a specific breakthrough for hard spheres into a generalized, powerful framework for sampling continuous potentials and complex systems.
This paper proposes scalable, block-structured preconditioning strategies—combining multigrid techniques and localized solvers—to efficiently solve the large-scale, nonlinear systems generated by the high-fidelity pseudo-4D Doyle-Fuller-Newman lithium-ion battery model.
DCM-net is an efficient, equivariant neural network that generates stable and continuous distributed charge models of arbitrary resolution, providing highly accurate molecular electrostatic potential predictions that outperform conventional point charge models and rival atomistic multipole expansions.
This paper demonstrates that Ensemble Density Functional Theory (EDFT) is a promising approach for calculating band gaps in periodic systems by showing that, when applied to increasingly large one-dimensional Kronig-Penney models, it provides a reasonable correction to the Kohn-Sham gap in the thermodynamic limit.
This paper reports the discovery of a lithium dip in the 35 Myr-old "Snake" open cluster, revealing that this depletion feature emerges much earlier than previously thought and is significantly enhanced in fast-rotating stars due to rotationally induced mixing.
This paper evaluates the numerical accuracy and convergence of the Yambo code's GW implementation by comparing the Godby-Needs plasmon-pole model and the multipole approximation against the GW100 benchmark dataset.
This study employs first-principles Green's function theory and the nuclear-electronic orbital method to demonstrate how proton quantum effects influence the nature and anisotropy of electronic excitations in hydrogen-bonded eumelanin.
This paper describes new double-quantum excitation schemes for near-equivalent spin-1/2 pairs in solution NMR that utilize the spinor behavior of two-level systems to manipulate coherence phases through either symmetry-based pulse sequences or spin-lock-induced crossing (SLIC).
This paper investigates how radial asymmetry in a quadrupole mass filter introduces an octupole field that shifts the stability apex and modifies the resolution and transmission characteristics when operating in the second stability zone.
This paper introduces an automated, unsupervised on-the-fly outlier detection method that uses an exponential moving average of the loss distribution to down-weight noisy training data, enabling the robust and efficient training of machine learning interatomic potentials without the need for manual filtering or additional expensive calculations.