The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the ‘Right Answer for the Right Reason’

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO2-benzene complex

(2014) Jonathon Witte et al.   JOURNAL OF CHEMICAL PHYSICS

Metallophilic interactions from dispersion-corrected density-functional theory

(2014) Alberto Otero-de-la-Roza et al.   JOURNAL OF CHEMICAL 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

Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods

(2014) Manoj K. Kesharwani et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

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

An efficient and near linear scaling pair natural orbital based local coupled cluster method

(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

Corrected small basis set Hartree-Fock method for large systems

(2013) Rebecca Sure et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hemichelation, a Way To Stabilize Electron-Unsaturated Complexes: The Case of T-Shaped Pd and Pt Metallacycles.

(2013) Christophe Werlé et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Electron-Deficient η1-Indenyl,η3-allylpalladium(II) Complexes Stabilized by Fluxional Non-covalent Interactions

(2013) Christophe Werlé et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Influence of Crystal Packing on an Organometallic Ruthenium(IV) Complex Structure: The Right Distance for the Right Reason

(2013) Jonas Moellmann et al.   ORGANOMETALLICS

Assessing the Accuracy of M06-L Organometallic Thermochemistry

(2013) Dmitry G. Gusev   ORGANOMETALLICS

Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase

(2013) Stefan Grimme et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts

(2013) Marc Steinmetz et al.   ChemistryOpen

Dispersion-Corrected Density Functional Theory for Aromatic Interactions in Complex Systems

(2012) Stephan Ehrlich et al.   ACCOUNTS OF CHEMICAL RESEARCH

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

(2012) Stefan Grimme   CHEMISTRY-A EUROPEAN JOURNAL

Comment on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions” by H. Jacobsen and L. Cavallo

(2012) Stefan Grimme   CHEMPHYSCHEM

The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils

(2012) Wissam Iali et al.   DALTON TRANSACTIONS

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

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

How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir?

(2012) Runhua Kang et al.   Journal of Chemical Theory and Computation

Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases

(2012) Aleksandr V. Marenich et al.   Journal of Chemical Theory and Computation

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

(2012) Holger Kruse et al.   JOURNAL OF ORGANIC CHEMISTRY

Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods

(2012) Dimitrios G. Liakos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Spin-component-scaled electron correlation methods

(2012) Stefan Grimme et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Multireference Nature of Chemistry: The Coupled-Cluster View

(2011) Dmitry I. Lyakh et al.   CHEMICAL REVIEWS

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

(2011) Stephan Ehrlich et al.   CHEMPHYSCHEM

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

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

Effect of the damping function in dispersion corrected density functional theory

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

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

Density functional theory with London dispersion corrections

(2011) Stefan Grimme   Wiley Interdisciplinary Reviews-Computational Molecular Science

The COSMO and COSMO-RS solvation models

(2011) Andreas Klamt   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

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

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

(2010) Stefan Grimme et al.   INORGANIC CHEMISTRY

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

Significant van der Waals Effects in Transition Metal Complexes

(2010) Per E. M. Siegbahn et al.   Journal of Chemical Theory and Computation

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlatedab initioMethods?

(2010) Frank Neese 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

Improved Description of the Structure of Molecular and Layered Crystals: Ab Initio DFT Calculations with van der Waals Corrections

(2010) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study

(2010) Robert Huenerbein et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in a bis-thiophene derivative

(2010) Jonas Moellmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

Reaction of a Metallamacrocycle Leading to a Mercury(II)⋅⋅⋅Palladium(II)⋅⋅⋅Mercury(II) Interaction

(2009) Sagar Sharma et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Unsupported Au(i)⋯Cu(i) interactions: influence of nitrile ligands and aurophilicity on the structure and luminescence

(2009) Eduardo J. Fernández et al.   DALTON TRANSACTIONS

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

(2009) Nicolas Sieffert et al.   INORGANIC CHEMISTRY

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

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

Noncovalent Metal−Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System

(2009) Tobias Schwabe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Cr−Mn Interaction insyn-Facial [Tricarbonyl(benzyl)chromium]manganesetricarbonyl Complexes: A Non-Covalent Metal−Metal Bond

(2009) Isabella Hyla-Kryspin et al.   ORGANOMETALLICS

Density Functionals with Broad Applicability in Chemistry

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

A comparison of metallophilic interactions in group 11[X–M–PH 3 ] n ( n = 2–3) complex halides (M = Cu, Ag, Au; X = Cl, Br, I) from density functional theory

(2008) Behnam Assadollahzadeh et al.   CHEMICAL PHYSICS LETTERS

METALLOPHILIC INTERACTIONS IN DOUBLE SALTS: TOWARD 1D METAL ATOM CHAINS

(2008) Linda H. Doerrer   COMMENTS ON INORGANIC CHEMISTRY

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