785 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 novel coupling strategy combining carbon layer orientation reconstruction and closed-pore construction to synthesize hard carbon with an ultra-low specific surface area, thereby achieving a high reversible capacity and exceptional initial Coulombic efficiency for sodium-ion batteries.
This paper proposes and validates a physically-informed framework that integrates chemical immiscibility, hydrophobic thickness mismatch, and geometric constraints to predict and rationalize the four primary morphologies of unilamellar hybrid lipid-diblock copolymer membranes across a broad parameter space.
This paper introduces a computationally efficient, mean-field-cost method for calculating ionization potentials by combining the extended Koopmans' theorem with orbital-optimized pair Coupled Cluster Doubles (pCCD), achieving CCSD(T)-level accuracy with negligible cost and minimal basis set dependence.
This study demonstrates that localized ligand-field excitons in atomically thin CrCl₃ exhibit activated migration driven by lattice relaxation, with transport dynamics tunable via surface recombination control, thereby establishing a new spectroscopic probe for nanoscopic exciton transport in 2D materials.
This paper introduces a size-intensive machine learning framework based on extremal pooling of atomic HOMO and LUMO contributions, which enables accurate and scalable simulations of excited-state dynamics in complex periodic systems like solvated electrons in liquid water, overcoming the computational limitations of traditional *ab initio* methods.
This study employs modern coupled-cluster methods, including pair coupled cluster doubles (pCCD) variants, to model the catalytic mechanism of molybdenum cofactor (Moco) variants with DMSO and NO substrates, revealing the critical roles of structural relaxation, environmental effects, and orbital-based quantum information in elucidating reaction energetics and bond formation.
This paper introduces affordable computational strategies based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant to calculate orbital and pair-orbital energies, which are used to accurately predict ionization potentials, electron affinities, and charge gaps at a low computational cost.
This review explores sustainable electrocatalytic reactions and their catalysts, with a specific focus on identifying the degradation mechanisms that currently limit their widespread industrial application.
This paper derives working equations for transition density matrices, dipole moments, and oscillator strengths within the EOM-frozen-pair coupled-cluster framework (EOM-fpCCSD and EOM-ptCCSD) using approximations that avoid solving equations and calculating left eigenvectors, demonstrating that these models yield improved excited-state properties compared to standard EOM-CCSD.
This paper investigates the collective dynamics of particles diffusing outside a spherical surface where they undergo autocatalytic replication, revealing a rich phase diagram of extinction, steady-state, and growth regimes in three or higher dimensions and providing an explicit analytical description of the population size statistics and its slow power-law convergence to steady state.