density functional calculations

Label

• density functional calculations (literal)

Membro di

• Keywords of "S-4(2-) Rings, Disulfides, and Sulfides in Transition-Metal Complexes: The Subtle Interplay of Oxidation and Structure Rings, Disulfides, and Sulfides in Transition-Metal Complexes: The Subtle Interplay of Oxidation and Structure" (Insieme di parole chiave)
• Keywords of "Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields" (Insieme di parole chiave)
• Keywords of "Tetraaryl ZnII Porphyrinates Substituted at ?-Pyrrolic Positions as Sensitizers in Dye-Sensitized Solar Cells: A Comparison with meso-Disubstituted Push-Pull ZnII Porphyrinates" (Insieme di parole chiave)
• Parole chiave di "First Principles Study of Hydrated/Hydroxylated TiO2 Nanolayers: From Isolated Sheets to Stacks and Tubes" (Insieme di parole chiave)
• Parole chiave di "Asymmetric Tetraprotonation of gamma-[(SiO4)W10O32]8-. Triggers a Catalytic Epoxidation Reaction: Perspectives in the Assignment of the Active Catalyst" (Insieme di parole chiave)
• Keywords of "Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes" (Insieme di parole chiave)
• Keywords of "Tuning the Dipolar Second-Order Nonlinear Optical Properties of Cyclometalated Platinum(II) Complexes with Tridentate N^C^N Binding Ligands" (Insieme di parole chiave)
• Parole chiave di "Modelling Environmental Effects on Charge Density Distributions in Polar Organometallics: Validation of Embedded Cluster Models for the Methyl Lithium Crystal" (Insieme di parole chiave)
• Parole chiave di "Steric and Electronic Effects on the Configurational Stability of Residual Chiral Phosphorus-Centered Three-Bladed Propellers: Tris-aryl Phosphanes" (Insieme di parole chiave)
• Keywords of "A Combined Theoretical and Experimental Investigation on the Enantioselective Oxidation of Aryl Benzyl Sulfides in the Presence of a Chiral Titanium Catalyst" (Insieme di parole chiave)
• Keywords of "Structural and Dynamic Properties of Monoclonal Antibodies Immobilized on CNTs: A Computational Study" (Insieme di parole chiave)
• Parole chiave di "The Effect of the Fluorine Substitution on the Enantioselective Oxidation of Sulfides with Chiral Titanium Catalysts: A Combined Computational and Experimental Investigation" (Insieme di parole chiave)
• Parole chiave di "Arylazide Cycloaddition to Methyl Propiolate. DFT-Based Quantitative Prediction of Regioselectivity" (Insieme di parole chiave)
• Keywords of "An Integrated Experimental and Theoretical Approach to the Spectroscopy of Organic-Dye-Sensitized TiO2 Heterointerfaces: Disentangling the Effects of Aggregation, Solvation, and Surface Protonation" (Insieme di parole chiave)
• Parole chiave di "Long-Lived Radical Cation Salts Obtained by Interaction of Monocyclic Arenes with Niobium and Tantalum Pentahalides at Room Temperature: EPR and DFT Studies" (Insieme di parole chiave)
• Parole chiave di "Differences in Two-photon and One-photon Absorption Profiles induced by Vibronic Coupling. The case of dioxaborine heterocyclic dye." (Insieme di parole chiave)
• Keywords of "Chemical Hydrogen Storage: Ammonia Borane Dehydrogenation Catalyzed by NP3 Ruthenium Hydrides (NP3=N(CH2CH2PPh2)(3))" (Insieme di parole chiave)
• Parole chiave di "Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory" (Insieme di parole chiave)
• Parole chiave di "How does Cu(II) convert into Cu(I)? An unexpected ring-mediated single-electron reduction" (Insieme di parole chiave)
• Keywords of "Supramolecular interactions as determinant factors of the geometry of metallic building blocks: tetracarboxylate dimanganese species" (Insieme di parole chiave)
• Parole chiave di "Catalytic Water Splitting with an Iridium Carbene Complex: A Theoretical Study" (Insieme di parole chiave)
• Parole chiave di "Quantum Mechanical Calculations Unveil the Structure and Properties of the Absorbing and Emitting Excited Electronic States of Guanine Quadruplex" (Insieme di parole chiave)
• Keywords of "\"Hot\" Surface Activation of Molecular Complexes: Insight from Modeling Studies" (Insieme di parole chiave)
• Keywords of "Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods. Application to natural substances" (Insieme di parole chiave)
• Parole chiave di "Synthesis and Characterisation of terminal [Re(XCO)(CO)2(triphos)] (X = N, P): Isocyanate versus Phosphaethynolate Complexes" (Insieme di parole chiave)
• Keywords of "Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant" (Insieme di parole chiave)

Value

• density functional calculations (literal)

Incoming links:

Ha membro

• Keywords of "Tetraaryl ZnII Porphyrinates Substituted at ?-Pyrrolic Positions as Sensitizers in Dye-Sensitized Solar Cells: A Comparison with meso-Disubstituted Push-Pull ZnII Porphyrinates" (Insieme di parole chiave)
• Parole chiave di "Differences in Two-photon and One-photon Absorption Profiles induced by Vibronic Coupling. The case of dioxaborine heterocyclic dye." (Insieme di parole chiave)
• Parole chiave di "Asymmetric Tetraprotonation of gamma-[(SiO4)W10O32]8-. Triggers a Catalytic Epoxidation Reaction: Perspectives in the Assignment of the Active Catalyst" (Insieme di parole chiave)
• Keywords of "Supramolecular interactions as determinant factors of the geometry of metallic building blocks: tetracarboxylate dimanganese species" (Insieme di parole chiave)
• Parole chiave di "Quantum Mechanical Calculations Unveil the Structure and Properties of the Absorbing and Emitting Excited Electronic States of Guanine Quadruplex" (Insieme di parole chiave)
• Keywords of "Chemical Hydrogen Storage: Ammonia Borane Dehydrogenation Catalyzed by NP3 Ruthenium Hydrides (NP3=N(CH2CH2PPh2)(3))" (Insieme di parole chiave)
• Keywords of "\"Hot\" Surface Activation of Molecular Complexes: Insight from Modeling Studies" (Insieme di parole chiave)
• Keywords of "Tuning the Dipolar Second-Order Nonlinear Optical Properties of Cyclometalated Platinum(II) Complexes with Tridentate N^C^N Binding Ligands" (Insieme di parole chiave)
• Keywords of "A Combined Theoretical and Experimental Investigation on the Enantioselective Oxidation of Aryl Benzyl Sulfides in the Presence of a Chiral Titanium Catalyst" (Insieme di parole chiave)
• Parole chiave di "Synthesis and Characterisation of terminal [Re(XCO)(CO)2(triphos)] (X = N, P): Isocyanate versus Phosphaethynolate Complexes" (Insieme di parole chiave)
• Keywords of "Disentanglement of Donation and Back-Donation Effects on Experimental Observables: A Case Study of Gold-Ethyne Complexes" (Insieme di parole chiave)
• Keywords of "Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods. Application to natural substances" (Insieme di parole chiave)
• Keywords of "An Integrated Experimental and Theoretical Approach to the Spectroscopy of Organic-Dye-Sensitized TiO2 Heterointerfaces: Disentangling the Effects of Aggregation, Solvation, and Surface Protonation" (Insieme di parole chiave)
• Parole chiave di "Arylazide Cycloaddition to Methyl Propiolate. DFT-Based Quantitative Prediction of Regioselectivity" (Insieme di parole chiave)
• Parole chiave di "Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory" (Insieme di parole chiave)
• Keywords of "Structural and Dynamic Properties of Monoclonal Antibodies Immobilized on CNTs: A Computational Study" (Insieme di parole chiave)
• Parole chiave di "First Principles Study of Hydrated/Hydroxylated TiO2 Nanolayers: From Isolated Sheets to Stacks and Tubes" (Insieme di parole chiave)
• Parole chiave di "How does Cu(II) convert into Cu(I)? An unexpected ring-mediated single-electron reduction" (Insieme di parole chiave)
• Keywords of "Dramatic Increase in the Oxygen Reduction Reaction for Platinum Cathodes from Tuning the Solvent Dielectric Constant" (Insieme di parole chiave)
• Parole chiave di "The Effect of the Fluorine Substitution on the Enantioselective Oxidation of Sulfides with Chiral Titanium Catalysts: A Combined Computational and Experimental Investigation" (Insieme di parole chiave)
• Parole chiave di "Steric and Electronic Effects on the Configurational Stability of Residual Chiral Phosphorus-Centered Three-Bladed Propellers: Tris-aryl Phosphanes" (Insieme di parole chiave)
• Parole chiave di "Catalytic Water Splitting with an Iridium Carbene Complex: A Theoretical Study" (Insieme di parole chiave)
• Parole chiave di "Long-Lived Radical Cation Salts Obtained by Interaction of Monocyclic Arenes with Niobium and Tantalum Pentahalides at Room Temperature: EPR and DFT Studies" (Insieme di parole chiave)
• Keywords of "Synthesis and Optical Properties of Imidazole-Based Fluorophores having High Quantum Yields" (Insieme di parole chiave)
• Keywords of "S-4(2-) Rings, Disulfides, and Sulfides in Transition-Metal Complexes: The Subtle Interplay of Oxidation and Structure Rings, Disulfides, and Sulfides in Transition-Metal Complexes: The Subtle Interplay of Oxidation and Structure" (Insieme di parole chiave)
• Parole chiave di "Modelling Environmental Effects on Charge Density Distributions in Polar Organometallics: Validation of Embedded Cluster Models for the Methyl Lithium Crystal" (Insieme di parole chiave)