1042 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 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.
This paper presents a robust algorithmic approach that accurately identifies molecular components in complex liquid-phase infrared spectra, overcoming traditional challenges like peak broadening and nonlinearities to enable automated chemical characterization in both simulated and experimental settings.
This study investigates how base-pairing in the guanine-cytosine radical anion alters the energy positions of shape resonances, revealing that cytosine-centered states are red-shifted while guanine-centered states are blue-shifted due to electronic interactions, geometric distortion, and basis set superposition error.
This study establishes a quantitative framework linking molecular geometry to collective lying-standing transition kinetics at organic-inorganic interfaces, demonstrating that diffusion-assisted mechanisms and footprint ratios drive emergent rate laws that cannot be predicted from single-molecule behaviors.
This paper provides a step-by-step guide for converting optical spectra from wavelength to frequency or photon energy units to ensure accurate extraction of intrinsic quantum-mechanical properties, offering clear data analysis and representation guidelines for instructors and students.
The paper introduces MBD-ML, a pretrained message passing neural network that directly predicts atomic coefficients and polarizabilities from structures to enable efficient, accurate, and seamless integration of many-body dispersion interactions into various electronic structure codes and force fields without intermediate electronic calculations.
This study combines synchrotron X-ray diffraction and density-functional theory to investigate the high-pressure structural evolution of scheelite-type perrhenates (AgReO₄, KReO₄, and RbReO₄), revealing distinct pressure-induced phase transitions to fergusonite structures and a compressibility trend inversely related to the cation size, while highlighting limitations in DFT's ability to predict these transitions.
This study optimizes room-temperature ozone sensors by demonstrating that Mn doping and specific halide compositions (Br-rich for p-type, Cl-based for n-type) significantly enhance sensitivity and stability, while clarifying the underlying gas interaction mechanisms through combined experimental and atomistic simulation approaches.
This paper introduces a center manifold-based framework that modifies the Linear Noise Approximation to accurately capture long-term non-linear stochastic dynamics, such as oscillations and multistability, while maintaining its computational efficiency.