AB-INITIO

Label

• AB-INITIO (literal)

Membro di

• Keywords of "Tuning oxygen packing in silica by nonhydrostatic pressure" (Insieme di parole chiave)
• Keywords of "First-principles density-functional theory calculations of electron-transfer rates in azurin dimers" (Insieme di parole chiave)
• Parole chiave di "Zn K edge and O K edge x-ray absorption spectra of ZnO surfaces: implications for nanorods." (Insieme di parole chiave)
• Keywords of "Electronic Properties of Metal-Modified DNA Base Pairs" (Insieme di parole chiave)
• Parole chiave di "Finite-temperature effects on the stability and infrared spectra of HCl(H2O)(6) clusters" (Insieme di parole chiave)
• Keywords of "Density functional theory for the photoionization dynamics of uracil" (Insieme di parole chiave)
• Keywords of "Optical excitations of quasi-one-dimensional systems: carbon nanotubes versus polymers and semiconductor wires" (Insieme di parole chiave)
• Parole chiave di "First-principles isomer-specific absorption spectra of Ag-11" (Insieme di parole chiave)
• Keywords of "Binding of phosphinate and phosphonate inhibitors to aspartic proteases: A first-principles study" (Insieme di parole chiave)
• Parole chiave di "Growth of pentacene on Ag(111) surface: A NEXAFS study" (Insieme di parole chiave)
• Keywords of "Experimental investigations of boron diffusion mechanisms in crystalline and amorphous silicon" (Insieme di parole chiave)
• Parole chiave di "The Role of Surface Oxygen Vacancies in the NO(2) Sensing Properties of SnO(2) Nanocrystals" (Insieme di parole chiave)
• Keywords of "Electronic state resolved PEPICO spectroscopy of pyrimidine" (Insieme di parole chiave)
• Parole chiave di "The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase" (Insieme di parole chiave)
• Parole chiave di "Fundamental Role of the H-Bond Interaction in the Dissociation of NH3 on Si(001)-(2x1)" (Insieme di parole chiave)
• Keywords of "Screening ionic motion in sodalite cages: A dynamical study" (Insieme di parole chiave)
• Keywords of "An experimental and theoretical core-level study of tautomerism in guanine" (Insieme di parole chiave)
• Parole chiave di "A flexible atomic and polarizable potential for water application to small clusters" (Insieme di parole chiave)
• Parole chiave di "Organometallic red-emitting chromophores: a computational and experimental study on cyclometallated Nile Red complexes of palladium(II) and platinum(II) acetylacetonates and hexafluoroacetylacetonates" (Insieme di parole chiave)
• Parole chiave di "On the nature of the reaction intermediate in the HIV-1 protease: a quantum chemical study" (Insieme di parole chiave)
• Parole chiave di "Collisions of NH((3)Sigma(-)) with Rb and Cs at ultralow energies: A quantum study of rotational cooling efficiency" (Insieme di parole chiave)
• Keywords of "Adsorption of Rare-Gas Atoms and Water on Graphite and Graphene by van der Waals-Corrected Density Functional Theory" (Insieme di parole chiave)
• Keywords of "Far-infrared absorption of water clusters by first-principles molecular dynamics" (Insieme di parole chiave)
• Parole chiave di "A TDDFT study of the excited states of DNA bases and their assemblies" (Insieme di parole chiave)
• Keywords of "Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations" (Insieme di parole chiave)
• Parole chiave di "In situ thermal evolution of B-B pairs in crystalline Si: a spectroscopic high resolution x-ray diffraction study" (Insieme di parole chiave)
• Parole chiave di "Decoration of graphene with nickel nanoparticles: study of the interaction with hydrogen" (Insieme di parole chiave)
• Parole chiave di "Structural features and electronic properties of group-III-, group-IV-, and group-V-doped Si nanocrystallites" (Insieme di parole chiave)
• Parole chiave di "Enhanced reactivity of NiO/Pd(100) ultrathin films toward H-2: Experimental and theoretical evidence for the role of polar borders" (Insieme di parole chiave)
• Keywords of "Concurrent anion center dot center dot center dot pi interactions between a perchlorate ion and two pi-acidic aromatic rings, namely pentafluorophenol and 1,3,5-triazine" (Insieme di parole chiave)
• Parole chiave di "TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO(100) surface" (Insieme di parole chiave)

Value

• AB-INITIO (literal)

Incoming links:

Ha membro

• Parole chiave di "Zn K edge and O K edge x-ray absorption spectra of ZnO surfaces: implications for nanorods." (Insieme di parole chiave)
• Parole chiave di "A flexible atomic and polarizable potential for water application to small clusters" (Insieme di parole chiave)
• Keywords of "Far-infrared absorption of water clusters by first-principles molecular dynamics" (Insieme di parole chiave)
• Parole chiave di "The C 1s and N 1s near edge x-ray absorption fine structure spectra of five azabenzenes in the gas phase" (Insieme di parole chiave)
• Parole chiave di "Finite-temperature effects on the stability and infrared spectra of HCl(H2O)(6) clusters" (Insieme di parole chiave)
• Parole chiave di "Decoration of graphene with nickel nanoparticles: study of the interaction with hydrogen" (Insieme di parole chiave)
• Parole chiave di "On the nature of the reaction intermediate in the HIV-1 protease: a quantum chemical study" (Insieme di parole chiave)
• Parole chiave di "First-principles isomer-specific absorption spectra of Ag-11" (Insieme di parole chiave)
• Parole chiave di "Fundamental Role of the H-Bond Interaction in the Dissociation of NH3 on Si(001)-(2x1)" (Insieme di parole chiave)
• Keywords of "Tuning oxygen packing in silica by nonhydrostatic pressure" (Insieme di parole chiave)
• Parole chiave di "Enhanced reactivity of NiO/Pd(100) ultrathin films toward H-2: Experimental and theoretical evidence for the role of polar borders" (Insieme di parole chiave)
• Parole chiave di "A TDDFT study of the excited states of DNA bases and their assemblies" (Insieme di parole chiave)
• Keywords of "First-principles density-functional theory calculations of electron-transfer rates in azurin dimers" (Insieme di parole chiave)
• Keywords of "Adsorption of Rare-Gas Atoms and Water on Graphite and Graphene by van der Waals-Corrected Density Functional Theory" (Insieme di parole chiave)
• Keywords of "Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations" (Insieme di parole chiave)
• Keywords of "Density functional theory for the photoionization dynamics of uracil" (Insieme di parole chiave)
• Parole chiave di "The Role of Surface Oxygen Vacancies in the NO(2) Sensing Properties of SnO(2) Nanocrystals" (Insieme di parole chiave)
• Keywords of "Concurrent anion center dot center dot center dot pi interactions between a perchlorate ion and two pi-acidic aromatic rings, namely pentafluorophenol and 1,3,5-triazine" (Insieme di parole chiave)
• Parole chiave di "Collisions of NH((3)Sigma(-)) with Rb and Cs at ultralow energies: A quantum study of rotational cooling efficiency" (Insieme di parole chiave)
• Parole chiave di "In situ thermal evolution of B-B pairs in crystalline Si: a spectroscopic high resolution x-ray diffraction study" (Insieme di parole chiave)
• Keywords of "Electronic Properties of Metal-Modified DNA Base Pairs" (Insieme di parole chiave)
• Parole chiave di "Growth of pentacene on Ag(111) surface: A NEXAFS study" (Insieme di parole chiave)
• Parole chiave di "Structural features and electronic properties of group-III-, group-IV-, and group-V-doped Si nanocrystallites" (Insieme di parole chiave)
• Keywords of "Screening ionic motion in sodalite cages: A dynamical study" (Insieme di parole chiave)
• Parole chiave di "TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO(100) surface" (Insieme di parole chiave)
• Parole chiave di "Organometallic red-emitting chromophores: a computational and experimental study on cyclometallated Nile Red complexes of palladium(II) and platinum(II) acetylacetonates and hexafluoroacetylacetonates" (Insieme di parole chiave)
• Keywords of "Experimental investigations of boron diffusion mechanisms in crystalline and amorphous silicon" (Insieme di parole chiave)
• Keywords of "Electronic state resolved PEPICO spectroscopy of pyrimidine" (Insieme di parole chiave)
• Keywords of "Binding of phosphinate and phosphonate inhibitors to aspartic proteases: A first-principles study" (Insieme di parole chiave)
• Keywords of "Optical excitations of quasi-one-dimensional systems: carbon nanotubes versus polymers and semiconductor wires" (Insieme di parole chiave)
• Keywords of "An experimental and theoretical core-level study of tautomerism in guanine" (Insieme di parole chiave)