Related references
Note: Only part of the references are listed.Z-effect reversal in carboxylic acid associates
Michael G. Medvedev et al.
CHEMICAL COMMUNICATIONS (2016)
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
Jianwei Sun et al.
NATURE CHEMISTRY (2016)
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun et al.
PHYSICAL REVIEW LETTERS (2015)
Semilocal density functional obeying a strongly tightened bound for exchange
Jianwei Sun et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Density functional theory: Its origins, rise to prominence, and future
R. O. Jones
REVIEWS OF MODERN PHYSICS (2015)
A density difference based analysis of orbital-dependent exchange- correlation functionals
Ireneusz Grabowski et al.
MOLECULAR PHYSICS (2014)
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Roberto Peverati et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence
Jianwei Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Understanding and Reducing Errors in Density Functional Calculations
Min-Cheol Kim et al.
PHYSICAL REVIEW LETTERS (2013)
An improved B3LYP method in the calculation of organic thermochemistry and reactivity
Lilin Lu et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)
Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation
Jianwei Sun et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
Roberto Peverati et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
A Density Functional with Spherical Atom Dispersion Terms
Amy Austin et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2012)
An improved and broadly accurate local approximation to the exchange-correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
Roberto Peverati et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
Roberto Peverati et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
On the transferability of QTAIMC descriptors derived from X-ray diffraction data and DFT calculations: substituted hydropyrimidine derivatives
A. A. Rykounov et al.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS (2011)
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
Roberto Peverati et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
On the Influence of Density Functional Approximations on Some Local Bader's Atoms-in-Molecules Properties
Vincent Tognetti et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
Roberto Peverati et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2009)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
The densities produced by the density functional theory: Comparison to full configuration interaction
Arteum D. Bochevarov et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound
Yan Zhao 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)
Assessment of a middle-range hybrid functional
Thomas M. Henderson et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (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)
One-parameter optimization of a nonempirical meta-generalized-gradient-approximation for the exchange-correlation energy
John P. Perdew et al.
PHYSICAL REVIEW A (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)
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)
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)
Density functionals for inorganometallic and organometallic chemistry
NE Schultz et al.
JOURNAL OF PHYSICAL CHEMISTRY A (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)
Improved density functionals for water
EE Dahlke et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems
X Xu et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Meta-generalized gradient approximation: Explanation of a realistic nonempirical density functional
JP Perdew et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Development of density functionals for thermochemical kinetics
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Performance of the OPBE exchange-correlation functional
M Swart et al.
MOLECULAR PHYSICS (2004)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Efficient hybrid density functional calculations in solids: Assessment of the Heyd-Scuseria-Ernzerhof screened Coulomb hybrid functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Accurate correlation consistent basis sets for molecular core-valence correlation effects: The second row atoms Al-Ar, and the first row atoms B-Ne revisited
KA Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
New exchange-correlation density functionals: The role of the kinetic-energy density
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Some thoughts about the stability and reliability of commonly used exchange-correlation functionals - coverage of dynamic and nondynamic correlation effects
V Polo et al.
THEORETICAL CHEMISTRY ACCOUNTS (2002)
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
M Reiher et al.
THEORETICAL CHEMISTRY ACCOUNTS (2001)
Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials
PJ Wilson et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Parametrization of the Becke3-LYP hybrid functional for a series of small molecules using quantum molecular similarity techniques
J Poater et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2001)
A new parametrization of exchange-correlation generalized gradient approximation functionals
AD Boese et al.
JOURNAL OF CHEMICAL PHYSICS (2001)