http://www.cnr.it/ontology/cnr/individuo/parolaChiave/9636
DFT
- Label
- Membro di
- Parole chiave di "On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: an inelastic neutron scattering study" (Insieme di parole chiave)
- Parole chiave di "Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD" (Insieme di parole chiave)
- Parole chiave di "First-principles investigation of the TiO2/organohalide perovskites interface: The role of interfacial chlorine" (Insieme di parole chiave)
- Parole chiave di "Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions" (Insieme di parole chiave)
- Keywords of "Ab initio transport properties of nanostructures from maximally localized Wannier functions" (Insieme di parole chiave)
- Parole chiave di "Spin-polarization properties and electronic structure of the ordered c(2 x 2) MnCu/Cu(110) surface alloy" (Insieme di parole chiave)
- Parole chiave di "Probing 2D Vs. 3D Molecular Aggregation in Metal-free Tetraphenylporphyrin Thin Films by Optical Anisotropy" (Insieme di parole chiave)
- Parole chiave di "Substitutional Impurities in PPV Crystals: An Intrinsic Donor-Acceptor System for High V-oc Photovoltaic Devices" (Insieme di parole chiave)
- Keywords of "Tuning the Stoichiometry of Surface Oxide Phases by Step Morphology: Ag(511) versus Ag(210)" (Insieme di parole chiave)
- Keywords of "Circular Dichroism studies on Artemisinin and Epiartemisinin in solution and in beta-cyclodextrin Complexes in Solution" (Insieme di parole chiave)
- Parole chiave di "Synthesis, characterization and DFT-modeling of novel agents for the protection and restoration of historical calcareous stone substrates" (Insieme di parole chiave)
- Parole chiave di "Formation of a reactive intermediate in molecular beam chemistry of sodium and water" (Insieme di parole chiave)
- Parole chiave di "Evidence for gap anisotropy in CaC6 from directional point-contact spectroscopy" (Insieme di parole chiave)
- Parole chiave di "Structural and electronic inhomogeneity for graphene grown on the C-face of SiC: Insights from ab initio calculations" (Insieme di parole chiave)
- Keywords of "Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers" (Insieme di parole chiave)
- Parole chiave di "Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory" (Insieme di parole chiave)
- Parole chiave di "Temperature-Driven Changes of the Graphene Edge Structure on Ni(111): Substrate vs Hydrogen Passivation" (Insieme di parole chiave)
- Parole chiave di "Ab initio thermal transport properties of nanostructures from density functional perturbation theory" (Insieme di parole chiave)
- Keywords of "Charge Separation in the Hybrid CdSe Nanocrystal-Organic Interface: Role of the Ligands Studied by Ultrafast Spectroscopy and Density Functional Theory" (Insieme di parole chiave)
- Keywords of "Anharmonicity effects in the vibrational CD spectra of propylene oxide" (Insieme di parole chiave)
- Keywords of "Oxygen influence on ceramics wettability by liquid metals: Ag-Al2O3-Experiments and modelling" (Insieme di parole chiave)
- Parole chiave di "The umbrella motion of core-excited CH3 and CD3 methyl radicals" (Insieme di parole chiave)
- Keywords of "Pyrimidine and halogenated pyrimidines near edge x-ray absorption fine structure spectra at C and N K-edges: experiment and theory" (Insieme di parole chiave)
- Keywords of "FTIR and UV/vis as methods for evaluation of oxidative degradation of model paper: DFT approach for carbonyl vibrations" (Insieme di parole chiave)
- Parole chiave di "Electronic Communication in metallo-organic complexes as studied by EPR spectroscopy" (Insieme di parole chiave)
- Parole chiave di "Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals" (Insieme di parole chiave)
- Parole chiave di "Chemistry between Magnesium and Multiple Molecules in Tris(8-hydroxyquinoline) Aluminum Films" (Insieme di parole chiave)
- Keywords of "Hexagon versus trimer formation in in nanowires on Si(111): Energetics and quantum conductance" (Insieme di parole chiave)
- Keywords of "Universal conductivity and the electrodynamics of graphite at high pressures" (Insieme di parole chiave)
- Keywords of "A Fe K-edge XAS study of amethyst" (Insieme di parole chiave)
- Keywords of "A Circular Dichroism and Structural Study of the Inclusion Complex Artemisinin-beta-cyclodextrin" (Insieme di parole chiave)
- Keywords of "25. Conformations of banana-shaped mesogens studied by 2H NMR spectroscopy" (Insieme di parole chiave)
- Keywords of "Formation and characterization of the hexanuclear platinum cluster [Pt-6(mu PBu2t)(4)(CO)(6)](CF3SO3)(2) through structural, electrochemical, and computational analyses" (Insieme di parole chiave)
- Keywords of "Understanding doping at the nanoscale: the case of codoped Si and Ge nanowires" (Insieme di parole chiave)
- Parole chiave di "Doping of SiGe core-shell nanowires" (Insieme di parole chiave)
- Keywords of "Relevance of coordinate and particle-number scaling in density-functional theory" (Insieme di parole chiave)
- Parole chiave di "DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface" (Insieme di parole chiave)
- Keywords of "Epitaxy of nanocrystalline Silicon Carbide on Si(111) at Room Temperature" (Insieme di parole chiave)
- Keywords of "Dipolar and charge transfer effects on the atomic stabilization of ZnO polar surfaces" (Insieme di parole chiave)
- Parole chiave di "Structure, Oorientational order and dynamics of HAB by 2H and 13C NMR spectroscopy and DFT calculations" (Insieme di parole chiave)
- Keywords of "Hydrocarbon Molecules Deposited onto Silicon Surfaces: A DFT Study of Adsorption and Conductance" (Insieme di parole chiave)
- Keywords of "Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces" (Insieme di parole chiave)
- Keywords of "Structure, Oorientational order and dynamics of HAB by 2H and 13C NMR spectroscopy and DFT calculations" (Insieme di parole chiave)
- Parole chiave di "Unprecedented Tris-Phosphido-Bridged Triangular Clusters with 42 Valence Electrons. Chemical, Electrochemical and Computational Studies of their Formation and Stability" (Insieme di parole chiave)
- Parole chiave di "Adatom kinetics on nonpolar InN surfaces: implications for 1D-Nanostructures growth" (Insieme di parole chiave)
- Keywords of "Si(111)2 × 1 surface isomers: DFT investigations on stability and doping effects" (Insieme di parole chiave)
- Parole chiave di "Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra" (Insieme di parole chiave)
- Parole chiave di "Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalysed Reduction of Acetophenone" (Insieme di parole chiave)
- Keywords of "Mechanism of ferroelectricity in half-doped manganites with pseudocubic and bilayer structure" (Insieme di parole chiave)
- Parole chiave di "Effect of Au proximity on the LSMO surface: An ab initio study" (Insieme di parole chiave)
- Parole chiave di "Strain-dependence of the electronic properties in periodic quadruple helical G4-wires" (Insieme di parole chiave)
- Parole chiave di "Ion Pairing in Cationic Olefin-Gold(I) Complexes" (Insieme di parole chiave)
- Parole chiave di "Molecule-Driven Substrate Reconstruction in the Two-Dimensional Self-Organization of Fe-Phthalocyanines on Au(110)" (Insieme di parole chiave)
- Parole chiave di "Electronic and transport properties of artificial gold chains" (Insieme di parole chiave)
- Keywords of "Structure and energetics of stoichiometric TiO2 anatase surfaces" (Insieme di parole chiave)
- Parole chiave di "DIMERIC Cu(I) SPECIES IN Cu-ZSM-5 CATALYSTS: THE ACTIVE SITES FOR THE NO DECOMPOSITION" (Insieme di parole chiave)
- Keywords of "25. Conformations of banana-shaped mesogens studied by 2H NMR spectroscopy" (Insieme di parole chiave)
- Parole chiave di "Anisotropic gap of superconducting CaC6: A first-principles density functional calculation" (Insieme di parole chiave)
- Keywords of "Electron channels in biomolecular nanowires" (Insieme di parole chiave)
- Keywords of "Spin and orbital configuration of metal phthalocyanine chains assembled on the Au(110) surface" (Insieme di parole chiave)
- Parole chiave di "Photochemical functionalization of allyl benzoates by C-H insertion" (Insieme di parole chiave)
- Keywords of "Ab initio simulation of carbon clustering on an Ni(111) surface: A model of the poisoning of nickel-based catalysts" (Insieme di parole chiave)
- Keywords of "Ab initio study of model guanine assemblies: The role of pi-pi coupling and band transport" (Insieme di parole chiave)
- Parole chiave di "Transparent Conductive Oxides as Near-IR Plasmonic Materials: The Case of Al-Doped ZnO Derivatives" (Insieme di parole chiave)
- Keywords of "First principles electronic structure study of Ti-PTCDA contacts." (Insieme di parole chiave)
- Keywords of "Electrical Behaviour of Heterobimetallic[MM'(EtCS2)4](MM'=NiPd, NiPt, PdPt) and MM'X-Chain Polymers[Pt(EtCS2)4I](M=Ni, Pd)" (Insieme di parole chiave)
- Parole chiave di "The design, synthesis and characterization of a novel acceptor for real time polymerase chain reaction using both computational and experimental approaches" (Insieme di parole chiave)
- Parole chiave di "How Growing Conditions and Interfacial Oxygen Affect the Final Morphology of MgO/Ag(100) Films" (Insieme di parole chiave)
- Parole chiave di "Controlling hydrogenation of graphene on Ir(111)" (Insieme di parole chiave)
- Parole chiave di "Optical fingerprints of Si honeycomb chains and atomic gold wires on the Si(111)-(5x2)-Au surface" (Insieme di parole chiave)
- Keywords of "Dynamics in liquid crystals from 13C spin-lattice relaxation times: problems and perspectives" (Insieme di parole chiave)
- Parole chiave di "Fully band-resolved scattering rate in MgB2 revealed by the nonlinear Hall effect and magnetoresistance measurements" (Insieme di parole chiave)
- Keywords of "Water Adsorption on Nonpolar ZnO(10(1)over-bar0) Surface: A Microscopic Understanding" (Insieme di parole chiave)
- Parole chiave di "Optoelectronic Properties of Natural Cyanin Dyes" (Insieme di parole chiave)
- Keywords of "Shape and Morphology Effects on the Electronic Structure of TiO2 Nanostructures: From Nanocrystals to Nanorods" (Insieme di parole chiave)
- Parole chiave di "Functionalization of SiC(110) Surfaces via Porphyrin Adsorption: Ab Initio Results" (Insieme di parole chiave)
- Keywords of "Vacuum ultraviolet photoionization and ab initio Investigations of methyl tert-butyl ether (MTBE) clusters and MTBE-water clusters" (Insieme di parole chiave)
- Keywords of "Vibrational properties of epitaxial silicene layers on (1 1 1) Ag" (Insieme di parole chiave)
- Parole chiave di "Orientational order of fluorinated mesogens containing the 1,3,2-dioxaborinane ring: a multidisciplinary approach" (Insieme di parole chiave)
- Keywords of "Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline" (Insieme di parole chiave)
- Parole chiave di "A correlation between electrochemical properties and geometrical structure of some triarylamines used as hole transporting materials in organic electroluminescent devices" (Insieme di parole chiave)
- Parole chiave di "Stable alignment of tautomers at room temperature in porphyrin 2-D layers" (Insieme di parole chiave)
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Incoming links:
- Ha membro
- Parole chiave di "Spin-polarization properties and electronic structure of the ordered c(2 x 2) MnCu/Cu(110) surface alloy" (Insieme di parole chiave)
- Keywords of "Universal conductivity and the electrodynamics of graphite at high pressures" (Insieme di parole chiave)
- Parole chiave di "The design, synthesis and characterization of a novel acceptor for real time polymerase chain reaction using both computational and experimental approaches" (Insieme di parole chiave)
- Keywords of "Complex Materials for Molecular Spintronics Applications: Cobalt Bis(dioxolene) Valence Tautomers, from Molecules to Polymers" (Insieme di parole chiave)
- Keywords of "Understanding doping at the nanoscale: the case of codoped Si and Ge nanowires" (Insieme di parole chiave)
- Keywords of "Dipolar and charge transfer effects on the atomic stabilization of ZnO polar surfaces" (Insieme di parole chiave)
- Keywords of "Ab initio study of model guanine assemblies: The role of pi-pi coupling and band transport" (Insieme di parole chiave)
- Keywords of "Anharmonicity effects in the vibrational CD spectra of propylene oxide" (Insieme di parole chiave)
- Parole chiave di "Optoelectronic Properties of Natural Cyanin Dyes" (Insieme di parole chiave)
- Keywords of "Mechanism of ferroelectricity in half-doped manganites with pseudocubic and bilayer structure" (Insieme di parole chiave)
- Keywords of "Formation and characterization of the hexanuclear platinum cluster [Pt-6(mu PBu2t)(4)(CO)(6)](CF3SO3)(2) through structural, electrochemical, and computational analyses" (Insieme di parole chiave)
- Parole chiave di "Transparent Conductive Oxides as Near-IR Plasmonic Materials: The Case of Al-Doped ZnO Derivatives" (Insieme di parole chiave)
- Parole chiave di "The umbrella motion of core-excited CH3 and CD3 methyl radicals" (Insieme di parole chiave)
- Keywords of "Electronic structure of [121]tetramantane-6-thiol on gold and silver surfaces" (Insieme di parole chiave)
- Keywords of "Vibrational properties of epitaxial silicene layers on (1 1 1) Ag" (Insieme di parole chiave)
- Keywords of "Effect of the environment on vibrational infrared and circular dichroism spectra of (S)-proline" (Insieme di parole chiave)
- Keywords of "Electrical Behaviour of Heterobimetallic[MM'(EtCS2)4](MM'=NiPd, NiPt, PdPt) and MM'X-Chain Polymers[Pt(EtCS2)4I](M=Ni, Pd)" (Insieme di parole chiave)
- Keywords of "Electron channels in biomolecular nanowires" (Insieme di parole chiave)
- Parole chiave di "Synthesis, characterization and DFT-modeling of novel agents for the protection and restoration of historical calcareous stone substrates" (Insieme di parole chiave)
- Keywords of "A Fe K-edge XAS study of amethyst" (Insieme di parole chiave)
- Keywords of "Ab initio simulation of carbon clustering on an Ni(111) surface: A model of the poisoning of nickel-based catalysts" (Insieme di parole chiave)
- Parole chiave di "Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra" (Insieme di parole chiave)
- Keywords of "Structure, Oorientational order and dynamics of HAB by 2H and 13C NMR spectroscopy and DFT calculations" (Insieme di parole chiave)
- Parole chiave di "Phonon engineering in nanostructures: Controlling interfacial thermal resistance in multilayer-graphene/dielectric heterojunctions" (Insieme di parole chiave)
- Parole chiave di "Optical fingerprints of Si honeycomb chains and atomic gold wires on the Si(111)-(5x2)-Au surface" (Insieme di parole chiave)
- Parole chiave di "Photochemical functionalization of allyl benzoates by C-H insertion" (Insieme di parole chiave)
- Keywords of "Spin and orbital configuration of metal phthalocyanine chains assembled on the Au(110) surface" (Insieme di parole chiave)
- Keywords of "Ab initio transport properties of nanostructures from maximally localized Wannier functions" (Insieme di parole chiave)
- Keywords of "Hydrocarbon Molecules Deposited onto Silicon Surfaces: A DFT Study of Adsorption and Conductance" (Insieme di parole chiave)
- Parole chiave di "Structure, Oorientational order and dynamics of HAB by 2H and 13C NMR spectroscopy and DFT calculations" (Insieme di parole chiave)
- Parole chiave di "Evidence for gap anisotropy in CaC6 from directional point-contact spectroscopy" (Insieme di parole chiave)
- Keywords of "Hexagon versus trimer formation in in nanowires on Si(111): Energetics and quantum conductance" (Insieme di parole chiave)
- Parole chiave di "Anisotropic gap of superconducting CaC6: A first-principles density functional calculation" (Insieme di parole chiave)
- Parole chiave di "Fully band-resolved scattering rate in MgB2 revealed by the nonlinear Hall effect and magnetoresistance measurements" (Insieme di parole chiave)
- Parole chiave di "DIMERIC Cu(I) SPECIES IN Cu-ZSM-5 CATALYSTS: THE ACTIVE SITES FOR THE NO DECOMPOSITION" (Insieme di parole chiave)
- Parole chiave di "Adatom kinetics on nonpolar InN surfaces: implications for 1D-Nanostructures growth" (Insieme di parole chiave)
- Parole chiave di "A correlation between electrochemical properties and geometrical structure of some triarylamines used as hole transporting materials in organic electroluminescent devices" (Insieme di parole chiave)
- Parole chiave di "Strain-dependence of the electronic properties in periodic quadruple helical G4-wires" (Insieme di parole chiave)
- Keywords of "First principles electronic structure study of Ti-PTCDA contacts." (Insieme di parole chiave)
- Keywords of "Charge Separation in the Hybrid CdSe Nanocrystal-Organic Interface: Role of the Ligands Studied by Ultrafast Spectroscopy and Density Functional Theory" (Insieme di parole chiave)
- Parole chiave di "Stable alignment of tautomers at room temperature in porphyrin 2-D layers" (Insieme di parole chiave)
- Parole chiave di "Chemistry between Magnesium and Multiple Molecules in Tris(8-hydroxyquinoline) Aluminum Films" (Insieme di parole chiave)
- Parole chiave di "On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: an inelastic neutron scattering study" (Insieme di parole chiave)
- Parole chiave di "Ion Pairing in Cationic Olefin-Gold(I) Complexes" (Insieme di parole chiave)
- Keywords of "Dynamics in liquid crystals from 13C spin-lattice relaxation times: problems and perspectives" (Insieme di parole chiave)
- Parole chiave di "Molecule-Driven Substrate Reconstruction in the Two-Dimensional Self-Organization of Fe-Phthalocyanines on Au(110)" (Insieme di parole chiave)
- Parole chiave di "Quantum Mechanical Study of Stereoselectivity in the Oxazaborolidine-Catalysed Reduction of Acetophenone" (Insieme di parole chiave)
- Parole chiave di "How Growing Conditions and Interfacial Oxygen Affect the Final Morphology of MgO/Ag(100) Films" (Insieme di parole chiave)
- Keywords of "Water Adsorption on Nonpolar ZnO(10(1)over-bar0) Surface: A Microscopic Understanding" (Insieme di parole chiave)
- Parole chiave di "Formation of a reactive intermediate in molecular beam chemistry of sodium and water" (Insieme di parole chiave)
- Keywords of "Epitaxy of nanocrystalline Silicon Carbide on Si(111) at Room Temperature" (Insieme di parole chiave)
- Keywords of "25. Conformations of banana-shaped mesogens studied by 2H NMR spectroscopy" (Insieme di parole chiave)
- Keywords of "25. Conformations of banana-shaped mesogens studied by 2H NMR spectroscopy" (Insieme di parole chiave)
- Parole chiave di "Electronic Communication in metallo-organic complexes as studied by EPR spectroscopy" (Insieme di parole chiave)
- Keywords of "Tuning the Stoichiometry of Surface Oxide Phases by Step Morphology: Ag(511) versus Ag(210)" (Insieme di parole chiave)
- Parole chiave di "Orientational order of fluorinated mesogens containing the 1,3,2-dioxaborinane ring: a multidisciplinary approach" (Insieme di parole chiave)
- Parole chiave di "Effect of Au proximity on the LSMO surface: An ab initio study" (Insieme di parole chiave)
- Parole chiave di "Probing 2D Vs. 3D Molecular Aggregation in Metal-free Tetraphenylporphyrin Thin Films by Optical Anisotropy" (Insieme di parole chiave)
- Keywords of "Shape and Morphology Effects on the Electronic Structure of TiO2 Nanostructures: From Nanocrystals to Nanorods" (Insieme di parole chiave)
- Parole chiave di "Structural and electronic inhomogeneity for graphene grown on the C-face of SiC: Insights from ab initio calculations" (Insieme di parole chiave)
- Keywords of "Si(111)2 × 1 surface isomers: DFT investigations on stability and doping effects" (Insieme di parole chiave)
- Parole chiave di "Doping of SiGe core-shell nanowires" (Insieme di parole chiave)
- Parole chiave di "Tetraphenylporphyrin electronic properties: a combined theoretical and experimental study of thin films deposited by SuMBD" (Insieme di parole chiave)
- Parole chiave di "Controlling hydrogenation of graphene on Ir(111)" (Insieme di parole chiave)
- Parole chiave di "DFT Atomistic Thermodynamics Applied To Elucidate the Driving Force behind Glutamic Acid Self-Assemblies on Silver (100) Surface" (Insieme di parole chiave)
- Parole chiave di "Functionalization of SiC(110) Surfaces via Porphyrin Adsorption: Ab Initio Results" (Insieme di parole chiave)
- Parole chiave di "Temperature-Driven Changes of the Graphene Edge Structure on Ni(111): Substrate vs Hydrogen Passivation" (Insieme di parole chiave)
- Parole chiave di "Unprecedented Tris-Phosphido-Bridged Triangular Clusters with 42 Valence Electrons. Chemical, Electrochemical and Computational Studies of their Formation and Stability" (Insieme di parole chiave)
- Parole chiave di "Electronic and transport properties of artificial gold chains" (Insieme di parole chiave)
- Keywords of "Vacuum ultraviolet photoionization and ab initio Investigations of methyl tert-butyl ether (MTBE) clusters and MTBE-water clusters" (Insieme di parole chiave)
- Parole chiave di "Ab initio thermal transport properties of nanostructures from density functional perturbation theory" (Insieme di parole chiave)
- Keywords of "A Circular Dichroism and Structural Study of the Inclusion Complex Artemisinin-beta-cyclodextrin" (Insieme di parole chiave)
- Keywords of "Relevance of coordinate and particle-number scaling in density-functional theory" (Insieme di parole chiave)
- Parole chiave di "Optimized effective potential method based on spin-resolved components of the second-order correlation energy in density functional theory" (Insieme di parole chiave)
- Keywords of "Structure and energetics of stoichiometric TiO2 anatase surfaces" (Insieme di parole chiave)
- Keywords of "Oxygen influence on ceramics wettability by liquid metals: Ag-Al2O3-Experiments and modelling" (Insieme di parole chiave)
- Keywords of "Circular Dichroism studies on Artemisinin and Epiartemisinin in solution and in beta-cyclodextrin Complexes in Solution" (Insieme di parole chiave)
- Parole chiave di "Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals" (Insieme di parole chiave)
- Parole chiave di "First-principles investigation of the TiO2/organohalide perovskites interface: The role of interfacial chlorine" (Insieme di parole chiave)
- Keywords of "Pyrimidine and halogenated pyrimidines near edge x-ray absorption fine structure spectra at C and N K-edges: experiment and theory" (Insieme di parole chiave)
- Keywords of "FTIR and UV/vis as methods for evaluation of oxidative degradation of model paper: DFT approach for carbonyl vibrations" (Insieme di parole chiave)
- Parole chiave di "Substitutional Impurities in PPV Crystals: An Intrinsic Donor-Acceptor System for High V-oc Photovoltaic Devices" (Insieme di parole chiave)
