A unified set of experimental organometallic data used to evaluate modern theoretical methods

Dehydrogenation of a tertiary amine-borane by a rhenium complex

(2014) Sohail Muhammad et al.   CHEMICAL COMMUNICATIONS

DFT flavor of coordination chemistry

(2014) Athanassios C. Tsipis   COORDINATION CHEMISTRY REVIEWS

Thermal and Photochemical Reactivity of Manganese Tricarbonyl and Tetracarbonyl Complexes with a Bulky Diazabutadiene Ligand

(2014) Veeranna Yempally et al.   INORGANIC CHEMISTRY

Oxidative Addition of Haloalkanes to Metal Centers: A Mechanistic Investigation

(2014) Veeranna Yempally et al.   ORGANOMETALLICS

Estimating the strength of the M–H–B interaction: a kinetic approach

(2013) Muhammad Sohail et al.   DALTON TRANSACTIONS

Light-Enhanced Displacement of Methyl Acrylate from Iron Carbonyl: Investigation of the Reactive Intermediate via Rapid-Scan Fourier Transform Infrared and Computational Studies

(2013) Sohail Muhammad et al.   INORGANIC CHEMISTRY

Mechanism of CO Displacement from an Unusually Labile Rhenium Complex: An Experimental and Theoretical Investigation

(2012) Sohail Muhammad et al.   INORGANIC CHEMISTRY

Time Resolved Infrared Spectroscopy: Kinetic Studies of Weakly Binding Ligands in an Iron–Iron Hydrogenase Model Compound

(2012) Sohail Muhammad et al.   INORGANIC CHEMISTRY

Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient

(2012) Roberto Peverati et al.   Journal of Chemical Theory and Computation

A Density Functional with Spherical Atom Dispersion Terms

(2012) Amy Austin et al.   Journal of Chemical Theory and Computation

Time-Resolved Infrared Spectroscopy Studies of Olefin Binding in Photogenerated CpRu(CO)X (X = Cl, I) Transients

(2012) Sohail Muhammad et al.   ORGANOMETALLICS

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

Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry

(2011) Roberto Peverati et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

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

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

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

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

Ligand Substitution from the (η5-DMP)Mn(CO)2(Solv) [DMP = 2,5-dimethylpyrrole, Solv = solvent] Complexes: To Ring Slip or Not to Ring Slip?

(2010) Bert H. G. Swennenhuis et al.   INORGANIC CHEMISTRY

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

Reactivity of the M-(η2-alkyne) bond [M=Cr, W]: A kinetic and DFT study

(2010) Bert H.G. Swennenhuis et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Modelling the binding of HIV-reverse transcriptase and nevirapine: an assessment of quantum mechanical and force field approaches and predictions of the effect of mutations on binding

(2010) Rajesh K. Raju et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Displacement Kinetics of η2-Bound Furan and 2,3-Dihydrofuran from Mn and Cr Centers: Evidence for the Partial Dearomatization of the Furan Ligand

(2009) Jeremy R. Andreatta et al.   INORGANIC CHEMISTRY

Accurate Thermochemistry for Transition Metal Oxide Clusters

(2009) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Density functional theory for transition metals and transition metal chemistry

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

Density Functionals with Broad Applicability in Chemistry

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

Systematic optimization of long-range corrected hybrid density functionals

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

Assessment of a Middle-Range Hybrid Functional

(2008) Thomas M. Henderson 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

Reactivity of the CpMn(CO)2−XR Bond [X = Cl, Br]: A Kinetic Study Using Rapid-Scan FTIR Spectroscopy

(2008) Ashfaq A. Bengali et al.   ORGANOMETALLICS

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

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