Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals

(2015) Samuel F. Manzer et al.   Journal of Chemical Theory and Computation

Semilocal density functional obeying a strongly tightened bound for exchange

(2015) Jianwei Sun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Exploring the limit of accuracy for density functionals based on the generalized gradient approximation: Local, global hybrid, and range-separated hybrid functionals with and without dispersion corrections

(2014) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Basis Set Convergence of the Post-CCSD(T) Contribution to Noncovalent Interaction Energies

(2014) Daniel G. A. Smith et al.   Journal of Chemical Theory and Computation

New accurate benchmark energies for large water clusters: DFT is better than expected

(2014) Tony Anacker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

(2014) Evangelos Miliordos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

(2014) Ka Un Lao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

(2013) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method

(2013) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies

(2013) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

Meta-GGA Exchange-Correlation Functional with a Balanced Treatment of Nonlocality

(2013) Lucian A. Constantin et al.   Journal of Chemical Theory and Computation

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Accuracy of Quantum Chemical Methods for Large Noncovalent Complexes

(2013) Robert Sedlak et al.   Journal of Chemical Theory and Computation

The Performance of Density Functionals for Sulfate–Water Clusters

(2013) Narbe Mardirossian et al.   Journal of Chemical Theory and Computation

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

(2013) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

A new meta-GGA exchange functional based on an improved constraint-based GGA

(2012) Jorge M. del Campo et al.   CHEMICAL PHYSICS LETTERS

Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

(2012) Jiří Klimeš et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Effect of the orbital-overlap dependence in the meta generalized gradient approximation

(2012) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Long-range corrected hybrid meta-generalized-gradient approximations with dispersion corrections

(2012) You-Sheng Lin et al.   JOURNAL OF CHEMICAL PHYSICS

Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods

(2012) Peter R. Tentscher et al.   Journal of Chemical Theory and Computation

A meta-GGA Made Free of the Order of Limits Anomaly

(2012) Adrienn Ruzsinszky et al.   Journal of Chemical Theory and Computation

Performance of meta-GGA Functionals on General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2012) Pan Hao et al.   Journal of Chemical Theory and Computation

Hydrocarbon/Water Interactions: Encouraging Energetics and Structures from DFT but Disconcerting Discrepancies for Hessian Indices

(2012) Kari L. Copeland et al.   Journal of Chemical Theory and Computation

Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules

(2012) Jan Řezáč et al.   Journal of Chemical Theory and Computation

A Benchmark Comparison of σ/σ and π/π Dispersion: the Dimers of Naphthalene and Decalin, and Coronene and Perhydrocoronene

(2012) Tomasz Janowski et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics

(2012) Roberto Peverati et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semilocal dynamical correlation with increased localization

(2012) Lucian A. Constantin et al.   PHYSICAL REVIEW B

Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation

(2012) Jess Wellendorff et al.   PHYSICAL REVIEW B

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

Density-functional approaches to noncovalent interactions: A comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals

(2011) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Mechanical Methods

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes

(2011) John C. Faver et al.   Journal of Chemical Theory and Computation

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

(2011) Berhane Temelso et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Interaction Energies for Biologically Relevant Noncovalent Complexes Containing Divalent Sulfur

(2011) Benjamin J. Mintz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Uniform electron gases

(2011) Peter M. W. Gill et al.   THEORETICAL CHEMISTRY ACCOUNTS

Implementation and assessment of a simple nonlocal van der Waals density functional

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

Assessment of the Performance of DFT and DFT-D Methods for Describing Distance Dependence of Hydrogen-Bonded Interactions

(2010) Kanchana S. Thanthiriwatte et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H2O)16 and (H2O)17: A New Global Minimum for (H2O)16

(2010) Soohaeng Yoo et al.   Journal of Physical Chemistry Letters

Dispersion interactions from a local polarizability model

(2010) Oleg A. Vydrov et al.   PHYSICAL REVIEW A

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism

(2009) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Conformers of Gaseous Cysteine

(2009) Jeremiah J. Wilke et al.   Journal of Chemical Theory and Computation

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

(2009) Vyacheslav S. Bryantsev et al.   Journal of Chemical Theory and Computation

Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

(2009) Éamonn D. Murray et al.   Journal of Chemical Theory and Computation

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

A Systematic CCSD(T) Study of Long-Range and Noncovalent Interactions between Benzene and a Series of First- and Second-Row Hydrides and Rare Gas Atoms

(2009) Deborah L. Crittenden   JOURNAL OF PHYSICAL CHEMISTRY A

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark Thermochemistry of the CnH2n+2Alkane Isomers (n= 2−8) and Performance of DFT and Composite Ab Initio Methods for Dispersion-Driven Isomeric Equilibria

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effects of Heteroatoms on Aromatic π−π Interactions: Benzene−Pyridine and Pyridine Dimer

(2009) Edward G. Hohenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Accurate correlated calculation of the intermolecular potential surface in the coronene dimer

(2009) Tomasz Janowski et al.   MOLECULAR PHYSICS

The role of exchange in systematic DFT errors for some organic reactions

(2009) David R. B. Brittain et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonlocal van der Waals Density Functional Made Simple

(2009) Oleg A. Vydrov et al.   PHYSICAL REVIEW LETTERS

Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry

(2009) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set

(2008) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

Generalized gradient approximation model exchange holes for range-separated hybrids

(2008) Thomas M. Henderson et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2008) Yan Zhao et al.   Journal of Chemical Theory and Computation

Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS