Density functional calculations

Label

• Density functional calculations (literal)

Membro di

• Keywords of "Photocatalytic reduction of oxygen molecules at the (100) TiO2 anatase surface" (Insieme di parole chiave)
• Keywords of "Stepwise vs concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide" (Insieme di parole chiave)
• Parole chiave di "Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons" (Insieme di parole chiave)
• Keywords of "The Question of cis versus trans Configuration in Octahedral Metal Diketonates: An In-Depth Investigation on Diorganobis(4-acyl-5-pyrazolonato)- tin(IV) Complexes" (Insieme di parole chiave)
• Parole chiave di "Computational investigation of the L-2,L-3-edge spectra of bulk and (110) surface of rutile TiO2" (Insieme di parole chiave)
• Parole chiave di "Computational Results Provide a Synthetically Unprecedented Explanation for the beta-Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates" (Insieme di parole chiave)
• Parole chiave di "Structures and Stabilities of Small, Ligated AlnLn0/2- and AlnLn+2 Clusters (L = H, Cl) - A Theoretical Study" (Insieme di parole chiave)
• Parole chiave di "Free-radical selective functionalization of 1,4-naphthoquinones by perfluorodiacyl peroxides" (Insieme di parole chiave)
• Keywords of "An ab-initio approach to cultural heritage: The case of ancient paper degradation" (Insieme di parole chiave)
• Parole chiave di "Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations" (Insieme di parole chiave)
• Parole chiave di "Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide" (Insieme di parole chiave)
• Keywords of "Experimental and Theoretical Study of the Yellowing of Ancient Paper" (Insieme di parole chiave)
• Keywords of "Gold(III) dithiocarbamate derivatives of N-methylglicine: an experimental and theoretical investigation" (Insieme di parole chiave)
• Parole chiave di "Spin asymmetric band gap opening in graphene by Fe adsorption" (Insieme di parole chiave)
• Parole chiave di "Nanometer-scale spatial inhomogeneities of the chemical and electronic properties of an ion implanted Mn-Ge alloy" (Insieme di parole chiave)
• Keywords of "Pyridine-N-oxide 2-carboxylic acid: An acceptor group for organic sensitizers with enhanced anchoring stability in dye-sensitized solar cells" (Insieme di parole chiave)

Value

• Density functional calculations (literal)

Incoming links:

Ha membro

• Keywords of "Experimental and Theoretical Study of the Yellowing of Ancient Paper" (Insieme di parole chiave)
• Keywords of "Gold(III) dithiocarbamate derivatives of N-methylglicine: an experimental and theoretical investigation" (Insieme di parole chiave)
• Parole chiave di "Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations" (Insieme di parole chiave)
• Keywords of "Pyridine-N-oxide 2-carboxylic acid: An acceptor group for organic sensitizers with enhanced anchoring stability in dye-sensitized solar cells" (Insieme di parole chiave)
• Parole chiave di "Ligand Effects on Bonding and Ion Pairing in Cationic Gold(I) Catalysts Bearing Unsaturated Hydrocarbons" (Insieme di parole chiave)
• Parole chiave di "Structures and Stabilities of Small, Ligated AlnLn0/2- and AlnLn+2 Clusters (L = H, Cl) - A Theoretical Study" (Insieme di parole chiave)
• Parole chiave di "Spin asymmetric band gap opening in graphene by Fe adsorption" (Insieme di parole chiave)
• Parole chiave di "Free-radical selective functionalization of 1,4-naphthoquinones by perfluorodiacyl peroxides" (Insieme di parole chiave)
• Keywords of "An ab-initio approach to cultural heritage: The case of ancient paper degradation" (Insieme di parole chiave)
• Keywords of "The Question of cis versus trans Configuration in Octahedral Metal Diketonates: An In-Depth Investigation on Diorganobis(4-acyl-5-pyrazolonato)- tin(IV) Complexes" (Insieme di parole chiave)
• Keywords of "Photocatalytic reduction of oxygen molecules at the (100) TiO2 anatase surface" (Insieme di parole chiave)
• Parole chiave di "Computational Results Provide a Synthetically Unprecedented Explanation for the beta-Regioselectivity in the Rh-catalyzed Hydroformylation of Vinylidenic Substrates" (Insieme di parole chiave)
• Keywords of "Stepwise vs concerted mechanisms in the Wittig reaction in vacuo and in THF: the case of 2,4-dimethyl-3-pyrrol-1-yl-pentanal and triphenylphosphonium ylide" (Insieme di parole chiave)
• Parole chiave di "Dependence of the Wittig reaction mechanism on the environment and on the substituents at the aldehyde group and at the phosphonium ylide" (Insieme di parole chiave)
• Parole chiave di "Nanometer-scale spatial inhomogeneities of the chemical and electronic properties of an ion implanted Mn-Ge alloy" (Insieme di parole chiave)
• Parole chiave di "Computational investigation of the L-2,L-3-edge spectra of bulk and (110) surface of rutile TiO2" (Insieme di parole chiave)