1041 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 provides the first experimental evidence of orbital mixing upon ionization in the chiral molecule epichlorohydrin by observing unique Cooper minimum photoelectron dynamics that can only be explained through advanced correlation effects beyond standard Hartree-Fock and Density Functional Theory predictions.
This paper demonstrates that a semi-supervised, chemically-inspired training-by-proxy approach for generative variational autoencoders can drastically reduce the computational cost of multireference simulations, enabling the efficient design of Dy(III) complexes with record-breaking magnetic anisotropy from small datasets.
This paper presents a computationally efficient single-particle method with core holes and semiempirical corrections that accurately predicts L- and M-edge X-ray absorption and electron energy-loss spectra for molecules and solids, offering performance comparable to or better than slower TDDFT calculations while highlighting the limitations of single-particle approximations in capturing multiplet effects.
Researchers synthesized and characterized a CCl molecule exhibiting half-Möbius topology with helical orbitals, demonstrating its reversible switching between chiral singlet states and a planar triplet state driven by a helical pseudo Jahn-Teller effect.
This paper presents an efficient reduced-dimensional theoretical model that successfully simulates coincident three-ion momentum imaging of diiodomethane photodissociation, revealing a ~340 fs rotational period for the CH₂I fragment and demonstrating good agreement with experimental kinetic energy and angular correlation data.
This paper presents accurate, four-dimensional adiabatic potential energy surfaces for diiodomethane's ground and low-lying excited states, constructed via spline interpolation to enable detailed molecular dynamics simulations of its photochemical dissociation and rearrangement pathways near 260 nm.
This paper enhances Clifford Data Regression for error mitigation in quantum chemistry simulations by introducing Energy Sampling to optimize training circuit selection and Non-Clifford Extrapolation to better model noise evolution, both of which outperform the original method in noisy VQE experiments.
This paper derives closed-form expressions and validates via simulations that molecular collisions in quiescent fluids generate scale-dependent velocity fluctuations characterized by a power-law decay of variance with increasing coarse-graining scale, while emphasizing the necessity of phase coherence for integrated transfer diagnostics and cautioning against extrapolating these collision-only results to inertial cascade dynamics.
This paper reports the first experimental demonstration of a frequency- and time-resolved single-molecule fluorescence quantum light spectroscopy (SMFg2-QLS) on IDTBT polymer chains, successfully measuring second-order quantum coherence functions that reveal non-trivial excited state dynamics and suggest the presence of intrinsic quantum coherence.
This study demonstrates that ab initio electronic structure calculations for various molecules exhibit Gaussian orthogonal ensemble statistics characteristic of random matrix theory, confirming its universality in describing complex molecular spectra and predicting specific magnetic field dependencies that induce a transition to Gaussian unitary ensemble behavior at extreme scales.