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 demonstrates that machine learning models trained to predict the two-electron reduced density matrix (2-RDM) can accurately surrogate correlated wavefunction methods, enabling coupled-cluster-quality electronic structure calculations for large solvated systems at a fraction of the conventional computational cost.
This paper presents highly accurate *ab initio* adiabatic potential energy surfaces and non-adiabatic couplings for the four low-lying singlet states of ozone, constructed using advanced multi-reference methods to reproduce experimental dissociation energies and frequencies, locate conical intersections, and provide a four-state diabatic Hamiltonian free of "reef" features.
This paper introduces "paces," a GPU-optimized parallel algorithm that computes quantum dynamics by constructing and evolving a restricted subspace via repeated Hamiltonian applications, offering an efficient alternative to matrix-product states for sparse Hamiltonians.
This study employs first-principles calculations to reveal that halide segregation in mixed halide perovskites is driven by the thermodynamic preference of bromide ions for surface sites and photo-induced iodide vacancy formation, with the extent of segregation significantly modulated by the A-site cation composition.
This paper introduces Mixture-of-Experts (MoE) and Mixture-of-Linear-Experts (MoLE) architectures for Machine Learning Interatomic Potentials, demonstrating that element-wise routing with shared nonlinear experts achieves state-of-the-art accuracy across multiple benchmarks while revealing chemically interpretable specialization aligned with periodic-table trends.
This paper introduces a classically driven hybrid quantum algorithm that reduces measurement overhead in electronic-structure simulations by iteratively transforming the Hamiltonian toward a diagonal form using sequential Givens rotations determined via classical low-dimensional block analysis, thereby minimizing quantum circuit depth and measurement requirements.
Using DMRG calculations on the Pariser-Parr-Pople model for polyene chains, this study quantifies the triplet-pair population of the dark state, predicting a finite-size scaling value of approximately 75% that confirms its predominantly triplet-pair character and supports its role in singlet fission mechanisms.
This review surveys theoretical and experimental advances in the physics of trions within two-dimensional monolayers, highlighting their enhanced binding energies due to reduced screening and confinement, the impact of environmental and external field factors, and their connections to broader many-body phenomena.
This paper reveals that interatomic and intermolecular Coulombic decay (ICD), previously thought to be limited to weakly bound systems, can also occur efficiently in atomic and molecular gases despite large inter-unit distances, operating through a distinct mechanism that significantly expands the phenomenon's scope and potential applications.
This paper demonstrates that employing NMR pulse sequences to intentionally slow down polarization transfer, rather than accelerating it, can significantly improve SABRE hyperpolarization yields in systems characterized by high magnetic inequivalence and low chemical exchange rates.