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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)
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
Polarizable ab initio QM/MM Study of the Reaction Mechanism of N-tert-Butyloxycarbonylation of Aniline in [EMIm][BF4]
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
An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar
An Exploratory Flow Reactor Study of Hydrogen Sulfide Oxidation at 30–100 Bar
Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure
Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure
Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙
Negative Ion Photoelectron Spectroscopy of P₂N₃⁻: Electron Affinity and Electronic Structures of P₂N₃˙
The Spin-Forbidden Reaction of Ground State Sulfur Atoms with Ethylene
The Spin-Forbidden Reaction of Ground State Sulfur Atoms with Ethylene
Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state
Negative ion photoelectron spectroscopy confirms the prediction that D₃ₕ carbon trioxide (CO₃) has a singlet ground state
Multireference Character for 4D Transition Metal-Containing Molecules
Multireference Character for 4D Transition Metal-Containing Molecules
Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry
Pseudopotential-Based Correlation Consistent Composite Approach (rp-ccCA) for First- and Second-Row Transition Metal Thermochemistry
Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol
Experimental and Computational Studies of the Kinetics of the Reaction of Atomic Hydrogen with Methanethiol
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)
Temperature and Pressure Dependence of the Reaction S + CS (+M) → CS2 (+M)
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
Glyoxal Oxidation Mechanism: Implications for the Reactions HCO + O2 and OCHCHO + HO2
Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand
Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand
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
Oxidation of Reduced Sulfur Species: Carbon Disulfide
Oxidation of Reduced Sulfur Species: Carbon Disulfide
A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺
A Neoteric Neodymium Model: Ground and Excited Electronic State Analysis of NdF²⁺
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
Ptᴵᴵ-Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate RIng Size on Catalyst Activity and Longevity
Ptᴵᴵ-Catalyzed Ethylene Hydrophenylation: Influence of Dipyridyl Chelate RIng Size on Catalyst Activity and Longevity
Halogen Bonds: Benchmarks and Theoretical Analysis
Halogen Bonds: Benchmarks and Theoretical Analysis
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?
What Can We Learn about Dispersion from the Conformer Surface of n-Pentane?
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes
Selective Extraction of N₂ from Air by Diarylimine Iron Complexes
Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂
Gas Phase Kinetics and Equilibrium of Allyl Radical Reactions with NO and NO₂
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