Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke

The Journal of Chemical Physics

Electron DensityChemical ThermodynamicsEngineeringPhysicsNatural Sciences +11

A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme, Jens Antony, Stephan Ehrlich, +1

The Journal of Chemical Physics

EngineeringPhysicsNatural SciencesDispersion EnergySpectra-structure Correlation +9

Comparison of simple potential functions for simulating liquid water

William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura, +2

The Journal of Chemical Physics

EngineeringLiquid-liquid FlowFluid MechanicsComputational ChemistryChemistry +16

Equation of State Calculations by Fast Computing Machines

N. Metropolis, Arianna W. Rosenbluth, M. N. Rosenbluth, +2

The Journal of Chemical Physics

Numerical AnalysisEngineeringMaterial SimulationComputational ChemistryComputational Mechanics +20

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

Thom H. Dunning

The Journal of Chemical Physics

Primitive Basis SetsEngineeringMany-body Quantum PhysicGaussian Basis SetsComputational Chemistry +17

Molecular dynamics with coupling to an external bath

Herman J. C. Berendsen, Johan P. M. Postma, Wilfred F. van Gunsteren, +2

The Journal of Chemical Physics

Vibronic InteractionThermodynamic ModellingEngineeringPhysicsNatural Sciences +11

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen

The Journal of Chemical Physics

Numerical AnalysisEngineeringElectrostatic EnergiesParticle MethodComputational Chemistry +16

A smooth particle mesh Ewald method

Ulrich Essmann, L. Perera, Max L. Berkowitz, +3

The Journal of Chemical Physics

Numerical AnalysisEngineeringParticle MethodComputational ChemistryComputational Mechanics +17

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson

The Journal of Chemical Physics

EngineeringMechanical EngineeringComputational ChemistryStructural OptimizationComputational Mechanics +20

Hybrid functionals based on a screened Coulomb potential

Jochen Heyd, Gustavo E. Scuseria, Matthias Ernzerhof

The Journal of Chemical Physics