A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

Takeshi Yanai, David P. Tew, Nicholas C. Handy

Chemical Physics Letters

EngineeringPhysicsNatural SciencesNew Hybrid Exchange–correlationComputational Chemistry +4

Electronic structure calculations on workstation computers: The program system turbomole

Reinhart Ahlrichs, Michael Bär, Marco Häser, +2

Chemical Physics Letters

Physical Design (Electronics)Program System TurbomoleEngineeringSupercomputer ArchitectureComputer Design +11

A fifth-order perturbation comparison of electron correlation theories

Krishnan Raghavachari, Gary W. Trucks, John A. Pople, +1

Chemical Physics Letters

Perturbation MethodPhysicsMany-body Quantum PhysicNatural SciencesQuantum Chemistry +1

Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

B. Miehlich, Andreas Savin, Hermann Stoll

Chemical Physics Letters

Nuclear PhysicsPhysicsMany-body Quantum PhysicNatural SciencesComputational Chemistry +3

Raman spectra of pyridine adsorbed at a silver electrode

M. Fleischmann, P.J. Hendra, A. James McQuillan

Chemical Physics Letters

Spectroscopic MethodEngineeringSilver ElectrodeNatural SciencesSpectroscopy +4

Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

Rüdiger Bauernschmitt, Reinhart Ahlrichs

Chemical Physics Letters

Quantum DynamicQuantum ScienceExcited State PropertyEngineeringPhysics +11

Replica-exchange molecular dynamics method for protein folding

Yuji Sugita, Yuko Okamoto

Chemical Physics Letters

Protein AssemblyProtein FoldingNatural SciencesMolecular BiologyProtein Refolding +4

Molecular rectifiers

Arieh Aviram, Mark A. Ratner

Chemical Physics Letters

Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities

Enrique Espinosa, Elı́es Molins, Claude Lecomte

Chemical Physics Letters

Electron DensityHydrogen Bond StrengthsEngineeringPhysicsNatural Sciences +10

Ab initio study of solvated molecules: a new implementation of the polarizable continuum model

Maurizio Cossi, Vincenzo Barone, Roberto Cammi, +1

Chemical Physics Letters

EngineeringPhysicsNatural SciencesPhysical ChemistryAb Initio Study +7