The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar

Theoretical Chemistry Accounts

New FunctionalsComplementary FunctionalsEngineeringTheoretical Inorganic ChemistryComputational Chemistry +14

The influence of polarization functions on molecular orbital hydrogenation energies

P. C. Hariharan, John A. Pople

Theoretical Chemistry Accounts

Polarization FunctionsExcited State PropertyEngineeringPhysicsHydrogen Transition +7

Bonded-atom fragments for describing molecular charge densities

F. L. Hirshfeld

Theoretical Chemistry Accounts

EngineeringMolecular Charge DensitiesNatural SciencesChemical BondHydrogen Bond +4

Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials

Karin Eichkorn, Florian Weigend, Oliver Treutler, +1

Theoretical Chemistry Accounts

Main Row AtomsAuxiliary Basis SetsEngineeringPhysicsNatural Sciences +7

Towards an order- N DFT method

Célia Fonseca Guerra, J. G. Snijders, G. te Velde, +1

Theoretical Chemistry Accounts

Numerical AnalysisOrder TheoryEngineeringFourier AnalysisHigh-frequency Approximation +2

On the calculation of bonding energies by the Hartree Fock Slater method

Tom Ziegler, Arvi Rauk

Theoretical Chemistry Accounts

EngineeringPhysicsNatural SciencesChemical BondApplied Physics +6

Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions

Per‐Olof Widmark, Per-�ke Malmqvist, Bj�rn O. Roos

Theoretical Chemistry Accounts

Quantum DynamicEngineeringPhysicsBasis SetsNatural Sciences +10

An intermediate neglect of differential overlap technique for spectroscopy: Pyrrole and the azines

Joan E. Ridley, Michael C. Zerner

Theoretical Chemistry Accounts

Molecular SpectroscopyEngineeringNatural SciencesSpectroscopySpectra-structure Correlation +10

Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals

Matthias Krack

Theoretical Chemistry Accounts

EngineeringMolecular ElectrochemistryNatural SciencesEnergy MinimizationPhysical Chemistry +5

Towards an order-

Célia Fonseca Guerra, J. G. Snijders, G. te Velde, +1

Theoretical Chemistry Accounts

Order TheoryHumanitiesSorting AlgorithmStrategyPartially Ordered Set