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REVIEWS OF MODERN PHYSICS (2007)
Representative benchmark suites for barrier heights of diverse reaction types and assessment of electronic structure methods for thermochemical kinetics
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional for spectroscopy: No long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states
Yan Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Many-electron self-interaction error in approximate density functionals
Paula Mori-Sanchez et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Hybrid density functional methods empirically optimized for the computation of 13C and 1H chemical shifts in chloroform solution
Keith W. Wiitala et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
P Jurecka et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw et al.
CHEMICAL REVIEWS (2005)
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
TW Keal et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Time-dependent density functional theory: Past, present, and future
K Burke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Quantifying the effects of the self-interaction error in DFT: When do the delocalized states appear?
M Lundberg et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Benchmark database of barrier heights for heavy atom transfer, nucleophilic substitution, association, and unimolecular reactions and its use to test theoretical methods
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Real-space post-Hartree-Fock correlation models
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2005)
Improving the orbital-free density functional theory description of covalent materials
BJ Zhou et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Multi-coefficient extrapolated density functional theory for thermochemistry and thermochemical kinetics
Y Zhao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Development and assessment of a new hybrid density functional model for thermochemical kinetics
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
A semiempirical generalized gradient approximation exchange-correlation functional
TW Keal et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Hybrid meta density functional theory methods for thermochemistry, thermochemical kinetics, and noncovalent interactions: The MPW1B95 and MPWB1K models and comparative assessments for hydrogen bonding and van der Waals interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
High-level ab initio calculations for the four low-lying families of minima of (H2O)20.: I.: Estimates of MP2/CBS binding energies and comparison with empirical potentials
GS Fanourgakis et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
VN Staroverov et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
The exchange-correlation potential in Kohn-Sham nuclear magnetic resonance shielding calculations
TW Keal et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
The van der Waals potentials between all the rare gas atoms from He to Rn
KT Tang et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Effectiveness of diffuse basis functions for calculating relative energies by density functional theory
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Local hybrid functionals
J Jaramillo et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
New exchange-correlation density functionals: The role of the kinetic-energy density
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
PJ Wilson et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A new parametrization of exchange-correlation generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Chemical content of the kinetic energy density
HL Schmider et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2000)
Adiabatic connection for kinetics
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Simulation of delocalized exchange by local density functionals
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2000)
New generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2000)