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 introduces the Angular Localization Function (ALF), a practical tool derived from Molecular Density Functional Theory that quantifies local solvent angular order and entropy, thereby providing a complementary and visualizable measure of orientational distribution for diverse solutes and surfaces in water.
This study introduces a unified static-limit formulation to compare two scissors-correction schemes for calculating second-harmonic generation in ultraviolet nonlinear-optical crystals, revealing that while both preserve spectral shapes, scheme-N yields systematically larger magnitudes and that apparent violations of Kleinman symmetry in practice stem from sum-rule approximations rather than the underlying theory.
This study presents the first definitive eight-sigma detection of the C3 molecule in Titan's atmosphere using ultra-high-resolution VLT-ESPRESSO observations, confirming a column density consistent with photochemical models and demonstrating the efficacy of exoplanet research techniques for Solar System targets.
This paper benchmarks mixed quantum-classical dynamics methods, specifically Ehrenfest and Fewest-Switches Surface Hopping with decoherence corrections, against exact quantum simulations to demonstrate their reliability and computational efficiency for studying nonadiabatic photochemistry in collective electronic strong coupling regimes.
This paper introduces MQED-QD, an open-source package that integrates macroscopic quantum electrodynamics with classical electromagnetic solvers to simulate exciton dynamics in complex dielectric and plasmonic environments, demonstrating how silver nanorods enhance long-range interactions and exciton delocalization compared to planar geometries.
This paper extends first-principles spin-lattice relaxation theory to include three-phonon processes, demonstrating that while these contributions are negligible for the studied Chromium nitride complex under experimental conditions—thereby validating the weak coupling assumption—the framework reveals that slightly stronger coupling could make three-phonon effects significant at room temperature.
This study establishes a validated computational framework using rSCAN+ density functional theory to predict the equilibrium morphologies of rock salt, zinc blende, and wurtzite manganese sulfide nanocrystals as a function of sulfur chemical potential, a prediction that is experimentally confirmed by the synthesis of cubic rock salt nanocrystals and oxidative solution calorimetry measurements.
This study investigates the scattering of hydrogen isotopes on a W(110) surface by comparing classical and quantum dynamics, revealing that quantum effects significantly enhance backscattering and produce resonance structures in absorption probabilities, particularly at low energies and for lighter isotopes.
This study demonstrates that using variational quantum Monte Carlo with neural-network trial wavefunctions to explicitly treat muons as quantum particles significantly improves the accuracy of predicted muon hyperfine constants compared to standard density functional theory methods that treat muons as fixed classical particles.
This study reveals that acetaldehyde exhibits two distinct roaming pathways during photodissociation—one at longer distances analogous to formaldehyde and a unique shorter-range pathway facilitated by repulsive interactions—suggesting that its enhanced roaming propensity stems from multiple mechanisms rather than just fragment mass.