793 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 a parallel, GPU-accelerated iQCC method that overcomes classical emulation bottlenecks to simulate 100–124 qubit ruthenium catalysts with superior accuracy to classical benchmarks, effectively pushing the threshold for genuine quantum advantage in chemistry beyond 200 qubits.
This paper investigates the spectral properties of degree-based weighted adjacency matrices for complete and crown multipartite graphs, characterizes families with three distinct eigenvalues and integral spectra, corrects previous findings on energy changes after edge deletion, and resolves an open problem regarding ISI energy in multipartite graphs.
This study demonstrates that reducing the penetration speed of nails in large-format lithium-ion pouch cells prevents thermal runaway, causing the cells to self-discharge instead, thereby highlighting penetration velocity as a critical factor for improving battery safety protocols.
This study demonstrates that vibrational strong coupling within an optical cavity can significantly enhance product selectivity in post-transition state bifurcation reactions by altering dynamical outcomes through cavity-system and intramolecular energy transfer, thereby establishing cavity quantum electrodynamics as a viable tool for reshaping chemical reaction pathways.
This study demonstrates that proximity to a silver surface significantly and robustly enhances exciton transport in magic-angle-oriented molecular aggregates by leveraging near-field coupling mediated by radiative scattering, thereby overcoming the inherent suppression caused by negligible dipole-dipole interactions.
MACE4IRmol is an uncertainty-aware foundation model ensemble trained on ~16 million diverse molecular geometries that enables rapid, accurate, and reliable prediction of infrared spectra and related properties across broad chemical space at a fraction of the computational cost of density-functional theory.
This paper demonstrates that circularly polarized light can induce spin polarization in an achiral metalloporphyrin complex by selectively exciting ring currents to break spin degeneracy, with the resulting transient polarization depending on spin-orbit coupling and Jahn-Teller dephasing rates.
This paper analyzes the coherent-state transformation in quantum electrodynamics coupled cluster theory to demonstrate that extending this transformation to the reference state induces a renormalization of correlation energy and the ground state that breaks origin invariance for charged systems and exhibits a divergent low-frequency limit, unlike the original formulation.
This paper introduces Compositional Probe Decomposition (CPD) to demonstrate that linear disentanglement of geometric and compositional information in atomistic foundation models is primarily driven by task alignment rather than architecture, revealing a significant performance gradient where models trained on specific properties like HOMO-LUMO gaps outperform energy-trained models and exhibit symmetry-dependent information routing.
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.