Advanced Chemical Physics Studies
This cluster of papers represents advancements in density functional theory, including the development of dispersion correction methods, ab initio parametrization, wavefunction analyzers, and continuum solvation models. It also covers topics such as semiempirical methods, van der Waals interactions, hybrid density functionals, molecular simulations, and electronic structure calculations.
Papers listed on taxonomy pages are the top few works per node from the OpenAlex snapshot. That list is not exhaustive and is not an endorsement. The topic map and the journal registry remain separate: there is still no authoritative topic-to-venue or topic-to-organization edge. Search is a lexical lookup, not a claim that a venue publishes a topic.
Most cited
- Generalized Gradient Approximation Made Simple
- Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
- Density-functional thermochemistry. III. The role of exact exchange
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
- Projector augmented-wave method
- From ultrasoft pseudopotentials to the projector augmented-wave method
Most recent
- Real-time nuclear–electronic orbital time-dependent density functional theory with a constrained traveling proton basis
- Supporting Information for "Evaluating PBE-D3/M06 for Copper-Catalyzed Carbon Chemistry: Kinetic Barriers and Mechanistic Insights"
- Supporting Information for "Evaluating PBE-D3/M06 for Copper-Catalyzed Carbon Chemistry: Kinetic Barriers and Mechanistic Insights"
- Symmetry breaking with a proper approximate density functional: Exact ground-state energy as a close lower bound on the computed energy
- Detailed experimental study of excited states in 50 Ti via the ( d , p ) and ( d , p γ ) reactions
- Size-extensive auxiliary-field quantum Monte Carlo with perturbative coupled cluster trial wavefunctions