Physical chemistry
1,558 studies92 in 7 days558 in 30 days
Filters
Latest
1,558 studies
- Tensor-based Approximation of Molecular Kinetics: Generator Learning, Reaction Coordinates and Incremental Updating
- Barrierless Water Dissociation on Rare-Earth Sesquioxide Surfaces from First Principles
- Time-delayed feedback turns Arrhenius escape logarithmic
- Unsupervised Thermodynamics of Molecular Diffusion Models: Action-Operator Semantics and Auditable Free-Energy Readout
- Reactive Flux Matching: Mechanism Discovery and Adaptive Sampling of Rare Events
- Atomistic Modeling of Chemical Disorder in Materials: Bridging Conventional Methods and AI-Assisted Approaches
- Vicem: Automating Molecular Mechanics Modeling of Solvation Dynamics with Applications to Time-Resolved X-ray Scattering
- Incorporating Computational Chemistry into Introductory Courses with a No-cost, Installation-free Molecular Dynamics Activity in Python
- Performance of a minimally empirical local-hybrid density functional for molecular chemistry
- Propagating sparsely supported states with time-dependent neural quantum states
- Crossing the 12,000-atom barrier with heterogeneous quantum-classical supercomputing: quantum chemistry of protein-ligand complexes
- Lysine iminylation derived from ω-3 polyunsaturated fatty acids
- Detection Defines Dephasing in Two-Dimensional Electronic Spectroscopy of Materials: Coherent Field Emission versus Incoherent Population Observables
- cuSOAP: a GPU-accelerated Generator of Smooth Overlap of Atomic Positions Descriptor
- Differentiable Solvation Shell Model for Rational Electrolyte Design
- Diffusion under competing bulk and surface stopping mechanisms
- Polarizable Embedding for Photoelectron Spectroscopy and Photoelectron Circular Dichroism in Solution: Core-Level Ionization of Aqueous Alanine
- Measurements of Diffusion Coefficients of CO2 in 1-Butanol with a New Laminar Jet Apparatus and PFG-NMR, Pointing to Interfacial Mass Transfer Effects
- Operando imaging of intercalation memory in MXenes
- Nuclear quantum effects in the thermal conductivity of solid hydrogen
- Liquid-liquid phase separation precedes crystallization in supercooled water-glycerol solutions
- Analytical model for polarization transfer during gas-phase collision events in spin-exchange optical pumping: Spin-1/2 129Xe versus spin-3/2 131Xe
- Activated carbon-assisted anionic dye decomposition using a dual-liquid post-double dielectric barrier discharge plasma reactor
- Voltage-embedded equivariant machine learning potential for open system simulations
- Activated Migration of Localized Ligand-Field Excitons in Atomically Thin CrCl3