Free energy of reaction by density functional theory: oxidative addition of ammonia by an iridium complex with PCP pincer ligands

Effect of the damping function in dispersion corrected density functional theory

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

Carbene Rotamer Switching Explains the Reverse Trans Effect in Forming the Grubbs Second-Generation Olefin Metathesis Catalyst

(2011) Hsiao-Ching Yang et al.   ORGANOMETALLICS

Applications and validations of the Minnesota density functionals

(2010) Yan Zhao et al.   CHEMICAL PHYSICS LETTERS

A Computational Study of Rhodium Pincer Complexes with Classical and Nonclassical Hydride Centres as Catalysts for the Hydroamination of Ethylene with Ammonia

(2010) Andreas Uhe et al.   CHEMISTRY-A EUROPEAN JOURNAL

Tests of the RPBE, revPBE, τ-HCTHhyb, ωB97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

(2010) Ke Yang 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

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu 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

The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry

(2010) Y. Zhao et al.   Reviews in Mineralogy & Geochemistry

Energies, Geometries, and Charge Distributions of Zn Molecules, Clusters, and Biocenters from Coupled Cluster, Density Functional, and Neglect of Diatomic Differential Overlap Models

(2009) Anastassia Sorkin 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

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

Density functional theory for transition metals and transition metal chemistry

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

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark Data for Interactions in Zeolite Model Complexes and Their Use for Assessment and Validation of Electronic Structure Methods

(2008) Yan Zhao et al.   Journal of Physical Chemistry C

Zn Coordination Chemistry:  Development of Benchmark Suites for Geometries, Dipole Moments, and Bond Dissociation Energies and Their Use To Test and Validate Density Functionals and Molecular Orbital Theory

(2007) Elizabeth A. Amin et al.   Journal of Chemical Theory and Computation