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121 Matching Results

Start Over Degree Department Center for Advanced Scientific Computing and Modeling Degree Department Chemistry

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Results: 1 - 24 of 121 next
Best Match Title Creator Date Created (Newest) Date Created (Oldest) Date Added (Newest) Date Added (Oldest)
Computational Study of the Thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃
Computational Study of the Thermochemistry of N₂O₅ and the Kinetics of the Reaction N₂O₅ + H₂O → 2 HNO₃
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
Cooperative Effects in the Annelation of Benzene by Multiple Etheno Groups
Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes
Jahn - Teller Distortion in the Phosphorescent Excited State of Three-Coordinate Au(I) Phosphine Complexes
Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects
Disproportionation of Gold(II) Complexes. A Density Functional Study of Ligand and Solvent Effects
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes
An Experimental and Theoretical Study of the Reaction Between NH(X3Σ-) + SO(X3Σ-)
An Experimental and Theoretical Study of the Reaction Between NH(X3Σ-) + SO(X3Σ-)
Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1
Evidence for Strong Tantalum-to-Boron Dative Interactions in (silox)3Ta(BH3) and (silox)3Ta(ɳ2-B,CI-BCI2Ph) (silox = tBu3SiO)1
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
Redox Activation of Alkene Ligands in Platinum Complexes with Non-innocent Ligands
ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure
ASPARTATE 458 of Human Glutathione Synthetase is Important for Cooperativity and Active Site Structure
Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate
Mechanism of Hydrogenolysis of an Iridium Methyl Bond: Evidence for a Methane Complex Intermediate
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer
Modeling the Deposition of Metal Atoms on a p-Type Organometallic Conductor: Implications for Stability and Electron Transfer
Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C)
Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X-H Activation (X = H or C)
Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation
Three-Coordinate Terminal Imidoiron(III) Complexes: Structure, Spectroscopy, and Mechanism of Formation
Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex
Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron (III) Complex
[Review] Computational Inorganic and Bioinorganic Chemistry
[Review] Computational Inorganic and Bioinorganic Chemistry
Bonding and Structure of Copper Nitrenes
Bonding and Structure of Copper Nitrenes
Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds
Theoretical Estimation of Vibrational Frequencies Involving Transition Metal Compounds
Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF
Periodic and Molecular Modeling Study of Donor - Acceptor Interactions in (dbbpy)Pt(tdt) • TENF and [Pt(dbbpy)(tdt)]₂ • TENF
Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study
Activation of Carbon-Hydrogen Bonds via 1,2-Addition across M-X (X = OH or NH2) Bonds of d6 Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation
Catalytic Tuning of a Phosphinoethane Ligand for Enhanced C-H Activation
Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution
Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution
Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects
Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects
Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods
Molecular Modeling of Vanadium-Oxo Complexes. A Comparison of Quantum and Classical Methods