The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase

Organometallic reactivity: the role of metal–ligand bond energies from a computational perspective

(2011) Natalie Fey et al.   DALTON TRANSACTIONS

The Nature of the Barrier to Phosphane Dissociation from Grubbs Olefin Metathesis Catalysts

(2011) Yury Minenkov et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

A Failure of DFT Is Not Necessarily a DFT Failure–Performance Dependencies on Model System Choices

(2011) Heiko Jacobsen   Journal of Chemical Theory and Computation

Performance of Density Functional Theory and Møller–Plesset Second-Order Perturbation Theory for Structural Parameters in Complexes of Ru

(2011) Anant D. Kulkarni et al.   Journal of Chemical Theory and Computation

Density Functional Theory for Reaction Energies: Test of Meta and Hybrid Meta Functionals, Range-Separated Functionals, and Other High-Performance Functionals

(2011) Yan Zhao et al.   Journal of Chemical Theory and Computation

Nature of the Transition Metal–Carbene Bond in Grubbs Olefin Metathesis Catalysts

(2011) Giovanni Occhipinti et al.   ORGANOMETALLICS

The structure and interaction energies of the weak complexes of CHClF2 and CHF3 with HCCH: a test of density functional theory methods

(2011) Mark A. Vincent et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density functional theoretical study of transition metal carbohydrazide perchlorate complexes

(2010) Huisheng Huang et al.   CHEMICAL PHYSICS LETTERS

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

The Crucial Role of Dispersion in the Cohesion of Nonbridged Binuclear Os → Cr and Os → W Adducts

(2010) Stefan Grimme et al.   INORGANIC CHEMISTRY

Frontiers in electronic structure theory

(2010) C. David Sherrill   JOURNAL OF CHEMICAL PHYSICS

Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions

(2010) Fuyuki Shimojo 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

Performance of the Empirical Dispersion Corrections to Density Functional Theory: Thermodynamics of Hydrocarbon Isomerizations and Olefin Monomer Insertion Reactions

(2010) Grigory A. Shamov et al.   Journal of Chemical Theory and Computation

On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies

(2010) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Integration Grid Errors for Meta-GGA-Predicted Reaction Energies: Origin of Grid Errors for the M06 Suite of Functionals

(2010) Steven E. Wheeler et al.   Journal of Chemical Theory and Computation

Binding energy of d10 transition metals to alkenes by wave function theory and density functional theory☆

(2010) Boris B. Averkiev et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Theoretical Predictions of Energetic Molecular Crystals at Ambient and Hydrostatic Compression Conditions Using Dispersion Corrections to Conventional Density Functionals (DFT-D)

(2010) Dan C. Sorescu et al.   Journal of Physical Chemistry C

A comparison of experimental and DFT calculations of 195Pt NMR shielding trends for [PtXnY6−n]2− (X, Y = Cl, Br, F and I) anions

(2010) Marga R. Burger et al.   MAGNETIC RESONANCE IN CHEMISTRY

Synthesis and Structural and Computational Studies of a Conformationally Locked (η1-Perfluoroalkylidene)(η2-alkene) Transition Metal Complex: Ir(Cp*)(CFCF3)(C2H4)

(2010) Jian Yuan et al.   ORGANOMETALLICS

Accurate dispersion interactions from standard density-functional theory methods with small basis sets

(2010) Iain D. Mackie et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comment on “Nonlocal Van Der Waals Density Functional Made Simple”

(2010) David C. Langreth et al.   PHYSICAL REVIEW LETTERS

Vydrov and Van Voorhis Reply:

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

Prediction of ring formation efficiency via diene ring closing metathesis (RCM) reactions using the M06 density functional

(2009) Shanthi Pandian et al.   CHEMICAL PHYSICS LETTERS

Multiple Reaction Pathways in Rhodium-Catalyzed Hydrosilylations of Ketones

(2009) Nathanaëlle Schneider et al.   CHEMISTRY-A EUROPEAN JOURNAL

Making a Robust Carbon−Cobalt(III) Bond

(2009) Erik Larsen et al.   INORGANIC CHEMISTRY

Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study†

(2009) Nicolas Sieffert et al.   INORGANIC CHEMISTRY

Predicting theCis−TransDichloro Configuration of Group 15−16 Chelated Ruthenium Olefin Metathesis Complexes: A DFT and Experimental Study

(2009) Charles E. Diesendruck et al.   INORGANIC CHEMISTRY

Comparative reactivity of triorganosilanes, HSi(OEt)3 and HSiEt3, with IrCl(CO)(PPh3)2. Formation of IrCl(H)2(CO)(PPh3)2 or Ir(H)2(SiEt3)(CO)(PPh3)2 depending on the substituents at Si

(2009) Yasushi Nishihara et al.   INORGANICA CHIMICA ACTA

Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

(2009) Per E. M. Siegbahn et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

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

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

Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes

(2009) Erin R. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Density functional method including weak interactions: Dispersion coefficients based on the local response approximation

(2009) Takeshi Sato et al.   JOURNAL OF CHEMICAL PHYSICS

Correction for dispersion and Coulombic interactions in molecular clusters with density functional derived methods: Application to polycyclic aromatic hydrocarbon clusters

(2009) Mathias Rapacioli et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Data for Noncovalent Interactions in HCOOH···Benzene Complexes and Their Use for Validation of Density Functionals

(2009) Yan Zhao et al.   Journal of Chemical Theory and Computation

Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods

(2009) Yan Zhao et al.   Journal of Chemical Theory and Computation

Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal−Phthalocyanine Dimers

(2009) Noa Marom et al.   Journal of Chemical Theory and Computation

On the Structure and Geometry of Biomolecular Binding Motifs (Hydrogen-Bonding, Stacking, X−H···π): WFT and DFT Calculations

(2009) Kevin E. Riley et al.   Journal of Chemical Theory and Computation

Modeling of a Tröger’s tweezer and its complexation properties

(2009) Václav Parchaňský et al.   JOURNAL OF MOLECULAR STRUCTURE

The Accuracy of Geometries for Iron Porphyrin Complexes from Density Functional Theory†

(2009) Patrik Rydberg et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Metal−Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT†

(2009) Yury Minenkov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Gas Phase Anisole Dimer: A Combined High-Resolution Spectroscopy and Computational Study of a Stacked Molecular System†

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

Evaluation of Range-Separated Hybrid and Other Density Functional Approaches on Test Sets Relevant for Transition Metal-Based Homogeneous Catalysts†

(2009) Carlos A. Jiménez-Hoyos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Dispersion interactions in density-functional theory

(2009) Erin R. Johnson et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Conformations of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis

(2009) Ian C. Stewart et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The effect of Fe doping on adsorption of CO2/N2within carbon nanotubes: a density functional theory study with dispersion corrections

(2009) A J Du et al.   NANOTECHNOLOGY

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Periodic DFT modeling of bulk and surface properties of MgCl2

(2009) Raffaele Credendino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonlocal van der Waals Density Functional Made Simple

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

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

(2009) Alexandre Tkatchenko et al.   PHYSICAL REVIEW LETTERS

Effect of the nature of carbene fragments in the tungsten complexes PhMe2E-CH=W(NAr)(OR′)2 and Me3E-CH=W(NAr)(OR′)2 (E = C, Si) on their catalytic properties in olefin metathesis reactions

(2009) A. L. Bochkarev et al.   RUSSIAN CHEMICAL BULLETIN

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Relevance of cis- and trans-dichloride Ru intermediates in Grubbs-II olefin metathesis catalysis (H2IMesCl2RuCHR)

(2008) Diego Benitez et al.   CHEMICAL COMMUNICATIONS

Hydrogen and dihydrogen bonding of transition metal hydrides

(2008) Heiko Jacobsen   CHEMICAL PHYSICS

Implementation and validation of DFT-D for molecular vibrations and dynamics: The benzene dimer as a case study

(2008) Michele Pavone et al.   CHEMICAL PHYSICS LETTERS

Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach

(2008) Y. Y. Sun et al.   JOURNAL OF CHEMICAL PHYSICS

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

Benzene Dimer: Dynamic Structure and Thermodynamics Derived from On-the-Fly ab initio DFT-D Molecular Dynamic Simulations

(2008) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules

(2008) Edward G. Hohenstein et al.   Journal of Chemical Theory and Computation

Assessment of Density Functionals for Intramolecular Dispersion-Rich Interactions

(2008) Tanja van Mourik   Journal of Chemical Theory and Computation

Geometries of Third-Row Transition-Metal Complexes from Density-Functional Theory

(2008) Michael Bühl et al.   Journal of Chemical Theory and Computation

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

How Well Can New-Generation Density Functionals Describe the Energetics of Bond-Dissociation Reactions Producing Radicals?

(2008) Yan Zhao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A DFT−D Investigation of the Mechanisms for Activation of the Wild-Type and S810L Mutated Mineralocorticoid Receptor by Steroid Hormones

(2008) Kevin E. Riley et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparative DFT study on the role of conformers in the ruthenium alkylidene-catalyzed ROMP of norborn-2-ene

(2008) Sergej Naumov et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Gas-Phase Thermochemistry of Ruthenium Carbene Metathesis Catalysts

(2008) Sebastian Torker et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cyclic Ruthenium-Alkylidene Catalysts for Ring-Expansion Metathesis Polymerization

(2008) Andrew J. Boydston et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Olefin Metathesis Catalyst: Stabilization Effect of Backbone Substitutions of N-Heterocyclic Carbene

(2008) Cheol K. Chung et al.   ORGANIC LETTERS

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

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

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

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE