995 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.
Using femtosecond stimulated resonance Raman spectroscopy, this study resolves long-standing controversies in carotenoid research by revealing the nature and symmetry of three previously elusive dark electronic states, thereby establishing a new framework for understanding their critical roles in photosynthesis.
This study employs parahydrogen-enhanced NMR, exchange-model fitting, and DFT calculations to reveal novel mechanistic insights into pyruvate binding during SABRE, including rapid intramolecular hydride exchange, the identification of a stable iridium-pyruvate complex, and the influence of counterions, thereby reshaping the current understanding of the technique's kinetics and distributions.
This study demonstrates that the biocompatibility of vancomycin-loaded magnesium-calcium silicate microspheres (bredigite, akermanite, and diopside) is primarily determined by the carrier's bioresorption kinetics rather than the drug release rate, with diopside microspheres exhibiting the highest cell viability.
This study demonstrates that encapsulating vancomycin-loaded bredigite (Ca7MgSi4O16) scaffolds in PLGA coatings effectively mitigates the material's rapid bioresorption and burst drug release, thereby buffering pH levels and significantly enhancing cell viability for dual-functional bone tissue regeneration and local antibiotic delivery.
This study employs mixed quantum-classical trajectory simulations to elucidate the distinct ultrafast nonadiabatic deactivation pathways of tetraphenylpyrazine (TPP) and tetraphenylpyrrole (TePP), revealing how differences in intramolecular flexibility govern their contrasting solid-state luminescence enhancement versus dual-state emission behaviors.
This paper introduces localized correlation-converged virtual orbitals (LCCVOs) as an efficient and robust basis set that enables high-accuracy quantum molecular simulations with a substantially reduced number of orbitals, yielding dissociation energies comparable to or exceeding those of high-level correlation-consistent basis sets.
This paper develops and validates an effective theoretical framework for the quantum phases of a dipolar planar rotor chain by combining time-independent perturbation theory and a small-angle quadratic approximation, while demonstrating the necessity of quartic potential terms for the ordered phase and benchmarking these analytical results against numerical methods like Exact Diagonalization and Density Matrix Renormalization Group.
This paper introduces the "bubble method," a first-principles approach that overcomes end-point singularities in alchemical free energy calculations to accurately predict solvation free energies for molecules and ions using classical, ab initio, and machine learning molecular dynamics without relying on experimental data.
This study demonstrates that explicit stereochemical treatment is critical for accurately modeling low-temperature hydrocarbon autooxidation, as it reveals significant energy barriers between diastereomeric pathways that are systematically missed by constitutionally collapsed molecular representations.
This study demonstrates that the potential of zero charge (PZC), rather than spin state, is the superior predictor for density-dependent oxygen reduction activity and selectivity in M-N-C electrocatalysts, as PZC-driven shifts in the interfacial electric field modulate adsorption energetics to explain performance trends across varying metal-site densities.