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 study demonstrates that intermolecular Coulombic decay (ICD) enables a novel collective energy transfer mechanism where multiple photoexcited pyridine molecules funnel energy to ionize a non-absorbing argon spectator atom, offering new insights for light harvesting and biomolecular photoprotection.
Meta FAIR introduces Open Molecules 2025 (OMol25), a large-scale dataset comprising over 100 million high-accuracy DFT calculations across 83 elements and diverse chemical systems, accompanied by baseline models and evaluations to advance machine learning for molecular simulations.
This paper presents a dynamical method for measuring the saturation vapor pressures and enthalpies of vaporization of low-volatility liquids across an extended temperature range of -10 to 35°C, validated through experiments on four reference substances.
This paper revisits the pseudomode formalism for open quantum systems to investigate design subtleties, demonstrating how non-diagonalizable couplings generate unique spectral densities, revealing significant freedom in parameter construction, challenging convergence assumptions for evenly distributed modes, and connecting the concept to scattering theory.
This paper extends the Harrow-Hassidim-Lloyd (HHL) algorithm to qutrits by introducing Weyl-Heisenberg gadgets and a practical implementation scheme, demonstrating that the qutrit version achieves comparable precision with fewer qudits and a similar number of two-qudit gates compared to the traditional qubit-based approach.
This paper establishes a geometric control framework for boundary-catalytic branching processes by utilizing a Steklov spectral problem to determine the critical absorption rates required to balance population growth and achieve a steady state, while identifying a threshold beyond which such control becomes impossible.
This study demonstrates through 3D quantum wave packet calculations that bilayer graphdiyne membranes exhibit enhanced quantum transport and interlayer-separation-dependent resonances compared to monolayers, suggesting their superior potential for isotope separation applications.
This paper introduces the Open Polymers 2026 (OPoly26) dataset, a publicly released collection of over 6.57 million density functional theory calculations on polymeric systems designed to overcome previous computational limitations and enhance machine learning models for predicting polymer properties.
This paper introduces a novel, size-extensive, and convergent degenerate coupled-cluster (CC) theory capable of handling arbitrary reference states and a related quasidegenerate variant (QCC) for strong correlation, demonstrating superior accuracy and convergence over existing methods like EOM-CC, CI, and MBGF through high-order implementations.
This study demonstrates that while mean-field methods fail to predict polariton formation with a Fock state cavity initialization, full-quantum simulations reveal that such non-classical initial conditions uniquely induce light-matter entanglement and specific operator oscillations, highlighting the necessity of a quantum electrodynamics treatment for capturing these phenomena.