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Local Hybrid Functionals with an Explicit Dependence on Spin Polarization
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JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
Fabien Tran et al.
PHYSICAL REVIEW LETTERS (2009)
Dispersionless Density Functional Theory
Katarzyna Pernal et al.
PHYSICAL REVIEW LETTERS (2009)
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
Ying Zhang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Simultaneous α-Hole and Hydrogen Bonding by Sulfur- and Selenium-Containing Heterocycles
Jane S. Murray et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)
Fractional spins and static correlation error in density functional theory
Aron J. Cohen et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Hartree-Fock orbitals significantly improve the reaction barrier heights predicted by semilocal density functionals
Benjamin G. Janesko et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Delocalization errors in density functionals and implications for main-group thermochemistry
Erin R. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Range Separation and Local Hybridization in Density Functional Theory
Thomas M. Henderson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Double-hybrid functionals for thermochemical kinetics
Alex Tarnopolsky et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and Moller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches
Ambili S. Menon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
John P. Perdew et al.
PHYSICAL REVIEW A (2008)
Fractional charge perspective on the band gap in density-functional theory
Aron J. Cohen et al.
PHYSICAL REVIEW B (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
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 et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Local hybrid functionals: An assessment for thermochemical kinetics
Martin Kaupp et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Local hybrid functionals based on density matrix products
Benjamin G. Janesko et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Local hybrid exchange-correlation functionals based on the dimensionless density gradient
Alexei V. Arbuznikov et al.
CHEMICAL PHYSICS LETTERS (2007)
Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
Denis Jacquemin et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
Adrienn Ruzsinszky et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Halogen bonding:: the σ-hole
Timothy Clark et al.
JOURNAL OF MOLECULAR MODELING (2007)
Assessment of a long-range corrected hybrid functional
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Influence of the exchange screening parameter on the performance of screened hybrid functionals
Aliaksandr V. Krukau et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Many-electron self-interaction error in approximate density functionals
Paula Mori-Sanchez et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
Adrienn Ruzsinszky 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)
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
Amir Karton et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A simple effective potential for exchange
Axel D. Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
ER Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Assessment of several hybrid DFT functionals for the evaluation of bond length alternation of increasingly long oligomers
Denis Jacquemin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
MPW1K performs much better than B3LYP in DFT calculations on reactions that proceed by proton-coupled electron transfer (PCET)
Mark Lingwood et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Scaling down the Perdew-Zunger self-interaction correction in many-electron regions
OA Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Self-interaction-free exchange-correlation functional for thermochemistry and kinetics
P Mori-Sánchez et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Influence of Coulomb-attenuation on exchange-correlation functional quality
Michael J. G. Peach et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Binding energy curves from nonempirical density functionals. I. Covalent bonds in closed-shell and radical molecules
A Ruzsinszky et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Reaction barrier heights from an exact-exchange-based density-functional correlation model
RM Dickson et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A CSOV study of the difference between HF and DFT intermolecular interaction energy values: The importance of the charge transfer contribution
JP Piquemal et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Ionization potentials and electron affinities in the Perdew-Zunger self-interaction corrected density-functional theory
OA Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Halogen bonding based recognition processes: A world parallel to hydrogen bonding
P Metrangolo et al.
ACCOUNTS OF CHEMICAL RESEARCH (2005)
Real-space post-Hartree-Fock correlation models
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2005)
The impact of the self-interaction error on the density functional theory description of dissociating radical cations:: Ionic and covalent dissociation limits
J Gräfenstein et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Application of 25 density functionals to dispersion-bound homomolecular dimers
ER Johnson et al.
CHEMICAL PHYSICS LETTERS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Long-range-short-range separation of the electron-electron interaction in density-functional theory
J Toulouse et al.
PHYSICAL REVIEW A (2004)
Effect of the Perdew-Zunger self-interaction correction on the thermochemical performance of approximate density functionals
OA Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Doubly hybrid meta DFT: New multi-coefficient correlation and density functional methods for thermochemistry and thermochemical kinetics
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
Density functional theory based model calculations for accurate bond dissociation enthalpies. 3. A single approach for X-H, X-X, and X-Y (X, Y=C, N, O, S, halogen) bonds
ER Johnson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Regional self-interaction correction of density functional theory
T Tsuneda et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
A real-space model of nondynamical correlation
AD Becke
JOURNAL OF CHEMICAL PHYSICS (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Local hybrid functionals
J Jaramillo et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Accurate polymer polarizabilities with exact exchange density-functional theory
P Mori-Sanchez et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Problematic energy differences between cumulenes and poly-ynes: Does this point to a systematic improvement of density functional theory?
HL Woodcock et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Failure of density-functional theory and time-dependent density-functional theory for large extended π systems
ZL Cai et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Singlet-triplet gaps in diradicals by the spin-flip approach: A benchmark study
LV Slipchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Improving difficult reaction barriers with self-interaction corrected density functional theory
S Patchkovskii et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Influence of the self-interaction error on the structure of the DFT exchange hole
V Polo et al.
CHEMICAL PHYSICS LETTERS (2002)
An approximate exchange-correlation hole density as a functional of the natural orbitals
MA Buijse et al.
MOLECULAR PHYSICS (2002)
Description of C(sp2)-C(sp2) rotation in butadiene by density functionals
JC Sancho-García et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
A long-range correction scheme for generalized-gradient-approximation exchange functionals
H Iikura et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
How well can hybrid density functional methods predict transition state geometries and barrier heights?
BJ Lynch et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Correct dissociation behavior of radical ions such as H2+ in density functional calculations
H Chermette 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)
The meta-GGA functional: Thermochemistry with a kinetic energy density dependent exchange-correlation functional
C Adamo et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Can density functional theory describe multi-reference systems? Investigation of carbenes and organic biradicals
J Grafenstein et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)