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Center for Advanced Scientific Computing and Modeling
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3-Center-4-Electron Bonding in [(silox)2Mo=NtBu]2(μ-Hg) Controls Reactivity while Frontier Orbitals Permit a Dimolybdenum π-Bond Energy Estimate
Cobalt-Dinitrogen Complexes with Weakened N-N Bonds
The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods
The correlation-consistent composite approach: Application to the G3/99 test set
Molybdenum and Tungsten Structural Differences are Dependent on ndz2/(n + 1)ѕ Mixing: Comparisons of (silox)3MX/R (M = Mo, W; silox = tBu3SiO)
Four-Coordinate Mo(II) as (silox)2Mo(PMe3)2 and Its W(IV) Congener (silox)2HW(ɳ2-CH2PMe2) (silox = tBu3SiO)
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
Metal Effect on the Supramolecular Structure, Photophysics, and Acid-Base Character of Trinuclear Pyrazolato Coinage Metal Complexes
Bonding and Structure of Copper Nitrenes
Chemistry Surrounding Monomeric Copper(l) Methyl, Phenyl, Anilido, Ethoxide, and Phenoxide Complexes Supported by N-Heterocyclic Carbene Ligands: Reactivity Consistent with Both Early and Late Transition Metal Systems
Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1
A T-Shaped Three-Coordinate Nickel(l) Carbonyl Complex and the Geometric Preferences of Three-Coordinate d9 Complexes
Activation of Carbon-Hydrogen and Hydrogen-Hydrogen Bonds by Copper-Nitrenes: A Comparison of Density Functionality Theory with Single- and Multireference Correlation Consistent Composite Approaches
Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets
Calculations of the Relative Energies of the 2B1g and 2A2u States of Cyclobutanetetraone Radical Cation and Radical Anion Provide Further Evidence of a 3B2u Ground State for the Neutral Molecule: A Proposed Experimental Test of the Prediction of a Triplet Ground State for (CO)4
Oxygen Atom Transfer Energetics: Assessment of the Effect of Method and Solvent
Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study
Reactions of SO₃ with the O/H Radical Pool under Combustion Conditions
Quantitative Computational Thermochemistry of Transition Metal Species
Computational s-Block Thermochemistry with the Correlation Consistent Composite Approach
Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)
Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects
Computational Studies of the Thermochemistry of the Atmospheric Iodine Reservoirs HOI and IONO₂
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