1002 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 presents improved techniques for the transcorrelated density matrix renormalization group (DMRG) method, including optimized matrix product operators, entanglement-aware representations, and parameter tuning, which collectively enable large-scale calculations on lattices and significantly reduce ground-state energy errors compared to standard DMRG.
This paper revisits the Multiconfiguration Self-Consistent Field (MCSCF) method for closed-shell two-electron systems by employing a Newton optimization scheme within a Lagrangian formalism to simultaneously optimize orbitals and configuration coefficients, ultimately reducing the problem to a differential Newton system that is discretized using multiwavelets for iterative solution at the basis set limit.
The paper introduces FEMION, a scalable quantum embedding framework that resolves the cost-accuracy dilemma in catalytic metal surface simulations by combining auxiliary-field quantum Monte Carlo with random phase approximation, successfully addressing key challenges in CO adsorption and H2 desorption on Cu(111) while extending the 10-electron-count rule to single-atom catalysis.
This paper introduces a numerically exact and scalable tensor network method based on matrix product states to accurately predict the decoherence and dynamics of interacting spin systems in solid-state and molecular quantum technologies, thereby providing reliable benchmarks for designing better qubits and understanding decoherence mechanisms.
This study demonstrates that oxygen and fluorine functionalization, combined with cryogenic temperatures, significantly lowers the sulfur sputtering energy threshold in MoS via the formation of volatile products, thereby widening the ion energy window for selective, damage-controlled chalcogen removal in transition metal dichalcogenide plasma processing.
This paper introduces a suite of convolutional neural network classifiers based on the ZeoNet representation that significantly outperform previous methods in distinguishing experimentally synthesized zeolites from computationally predicted hypothetical structures, thereby identifying a small subset of promising candidates for future synthesis.
This paper generalizes the known equivalence between Random Phase Approximation (RPA) and ring-contraction coupled cluster doubles (CCD) to cavity quantum electrodynamics, demonstrating the numerical equivalence between QED-RPA and a QED ring-CCD model that incorporates double electron excitations, coupled single electron excitations with single photon creation, and double photon creation.
This paper introduces a theoretical framework for charged chiral active fluids with odd viscosity, deriving a general expression for electrophoretic mobility that reveals how odd viscosity induces unique directional asymmetries in the mobility tensor of a charged sphere, even under conditions where such effects would vanish in standard Newtonian fluids.
This paper introduces the BOS-TMC dataset, a comprehensive collection of over 2.9 million DFT properties for 159,000 experimentally characterized transition metal complexes across multiple charge and spin states, designed to serve as a high-fidelity foundation for machine learning, DFT benchmarking, and chemical exploration.
This theoretical study reveals that electronic quantum geometry, specifically a crossing seam, can completely block an open reaction channel such as singlet fission in the H hydrogen chain, offering a new mechanism for controlling photochemical reactivity.