DFT ‐D4 counterparts of leading meta‐ generalized‐gradient approximation and hybrid density functionals for energetics and geometries

Clam‐like cyclotricatechylene‐based capsules: identifying the roles of protonation state and guests as well as the drivers for stability and (anti‐)cooperativity

(2020) Nisha Mehta et al.   Chemistry-An Asian Journal

Erratum to “Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights”

(2020) Dominique A. Wappett et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A generally applicable atomic-charge dependent London dispersion correction

(2019) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

(2019) GOLOKESH SANTRA et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database

(2019) Mark A. Iron et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights

(2019) Dominique A. Wappett et al.   JOURNAL OF PHYSICAL CHEMISTRY A

B97-3c: A revised low-cost variant of the B97-D density functional method

(2018) Jan Gerit Brandenburg et al.   JOURNAL OF CHEMICAL PHYSICS

Survival of the most transferable at the top of Jacob’s ladder: Defining and testing the ωB97M(2) double hybrid density functional

(2018) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Formulation of Small Test Sets Using Large Test Sets for Efficient Assessment of Quantum Chemistry Methods

(2018) Bun Chan   Journal of Chemical Theory and Computation

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions

(2018) Sebastian Dohm et al.   Journal of Chemical Theory and Computation

Density Functional Theory for Microwave Spectroscopy of Noncovalent Complexes: A Benchmark Study

(2018) P. Kraus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Benchmark-Quality Semiexperimental Structural Parameters of van der Waals Complexes

(2018) P. Kraus et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

(2018) Nisha Mehta et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Nonlocal Kernel in van der Waals Density Functionals as an Additive Correction: An Extensive Analysis with Special Emphasis on the B97M-V and ωB97M-V Approaches

(2018) Asim Najibi et al.   Journal of Chemical Theory and Computation

ACCDB: A collection of chemistry databases for broad computational purposes

(2018) Pierpaolo Morgante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Extension of the D3 dispersion coefficient model

(2017) Eike Caldeweyher et al.   JOURNAL OF CHEMICAL PHYSICS

A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1–86)

(2017) Stefan Grimme et al.   Journal of Chemical Theory and Computation

Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

(2017) Narbe Mardirossian et al.   MOLECULAR PHYSICS

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Dispersion-Corrected Mean-Field Electronic Structure Methods

(2016) Stefan Grimme et al.   CHEMICAL REVIEWS

Blind test of density-functional-based methods on intermolecular interaction energies

(2016) DeCarlos E. Taylor et al.   JOURNAL OF CHEMICAL PHYSICS

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

(2016) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

Towards a barrier height benchmark set for biologically relevant systems

(2016) Jimmy C. Kromann et al.   PeerJ

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

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network

(2015) S. Alireza Ghasemi et al.   PHYSICAL REVIEW B

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?

(2014) Lars Goerigk   Journal of Chemical Theory and Computation

Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures

(2014) Lars Goerigk et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Natural triple excitations in local coupled cluster calculations with pair natural orbitals

(2013) Christoph Riplinger et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

(2013) Tobias Risthaus et al.   Journal of Chemical Theory and Computation

Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries

(2013) Lars Goerigk 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

Performance of Non-Local and Atom-Pairwise Dispersion Corrections to DFT for Structural Parameters of Molecules with Noncovalent Interactions

(2012) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections

(2012) You-Sheng Lin et al.   Journal of Chemical Theory and Computation

Structures of Cage, Prism, and Book Isomers of Water Hexamer from Broadband Rotational Spectroscopy

(2012) C. Perez et al.   SCIENCE

An overlap fitted chain of spheres exchange method

(2011) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions

(2011) Waldemar Hujo et al.   Journal of Chemical Theory and Computation

Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation

(2011) Rong-Zhen Liao et al.   Journal of Chemical Theory and Computation

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds

(2011) Waldemar Hujo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Quantum chemical modeling of enzymatic reactions: The case of histone lysine methyltransferase

(2010) Polina Georgieva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum Chemical Modeling of the Dehalogenation Reaction of Haloalcohol Dehalogenase

(2008) Kathrin H. Hopmann et al.   Journal of Chemical Theory and Computation

Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field

(2008) Haydee Valdes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS