http://www.cnr.it/ontology/cnr/individuo/parolaChiave/9587
DENSITY-FUNCTIONAL THEORY
- Label
- DENSITY-FUNCTIONAL THEORY (literal)
- Membro di
- Parole chiave di "Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature" (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 "A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems" (Insieme di parole chiave)
- Parole chiave di "Mixed threefold and fourfold carbon coordination in compressed CO2" (Insieme di parole chiave)
- Parole chiave di "The role of metals in amyloid aggregation - Experiments and ab initio simulations" (Insieme di parole chiave)
- Parole chiave di "Electronic Properties of Metal-Modified DNA Base Pairs" (Insieme di parole chiave)
- Keywords of "Analysis of methane-to-methanol conversion on clean and defective Rh surfaces" (Insieme di parole chiave)
- Keywords of "Surface instability and isotopic impurities in quantum solids" (Insieme di parole chiave)
- Keywords of "TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO(100) surface" (Insieme di parole chiave)
- Parole chiave di "DFT modeling of biological systems" (Insieme di parole chiave)
- Keywords of "Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects" (Insieme di parole chiave)
- Parole chiave di "High-Field/High-FreqHigh Field/High Frequency Epr Study on Stable Free Radicals Formed in Sucrose by Gamma-Irradiation." (Insieme di parole chiave)
- Parole chiave di "Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations" (Insieme di parole chiave)
- Parole chiave di "Mechanistic insight into protonolysis and cis-trans isomerization of benzylplatinum (II) complexes assisted by weak ligand-to-metal interactions. A combined kinetic and DFT study" (Insieme di parole chiave)
- Parole chiave di "Ligand Migration and Binding in Non-Symbiotic Hemoglobins of Arabidopsis thaliana." (Insieme di parole chiave)
- Keywords of "Polarization effects and charge transfer in the KcsA potassium channel" (Insieme di parole chiave)
- Parole chiave di "Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical Approach" (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 "Photoionization cross section and angular distribution calculations of carbon tetrafluoride" (Insieme di parole chiave)
- Parole chiave di "Ab initio calculation of optical spectra of liquids: Many-body effects in the electronic excitations of water" (Insieme di parole chiave)
- Parole chiave di "Competitive chemisorption of bifunctional carboxylic acids on H:Si(100): A first-principles study" (Insieme di parole chiave)
- Keywords of "Ab initio structural and electronic analysis of CH3SH self-assembled on a Cu(110) substrate" (Insieme di parole chiave)
- Parole chiave di "Target-related applications of first principles quantum chemical methods in drug design" (Insieme di parole chiave)
- Parole chiave di "Efficient ab initio calculations of bound and continuum excitons in the absorption spectra of semiconductors and insulators" (Insieme di parole chiave)
- Parole chiave di "Surface-induced stacking transition at SiC(0001)" (Insieme di parole chiave)
- Keywords of "Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation" (Insieme di parole chiave)
- Keywords of "Computational strategies for a four-component Dirac-Kohn-Sham program: Implementation and first applications" (Insieme di parole chiave)
- Parole chiave di "First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene" (Insieme di parole chiave)
- Parole chiave di "Nature of Ag Islands and Nanoparticles on the CeO2(111) Surface" (Insieme di parole chiave)
- Parole chiave di "Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods" (Insieme di parole chiave)
- Parole chiave di "Structure of a CH3S monolayer on Au(111) solved by the interplay between molecular dynamics calculations and diffraction measurements" (Insieme di parole chiave)
- Keywords of "Structure and dynamics of small protonated rare-gas clusters using quantum and classical methods" (Insieme di parole chiave)
- Parole chiave di "Rydberg states with quantum Monte Carlo" (Insieme di parole chiave)
- Parole chiave di "Experimental and theoretical surface core level shift study of the S-Rh(100) local environment" (Insieme di parole chiave)
- Keywords of "Alkali-promoted CO dissociation on Cu(111) and Ni(111) at room temperature" (Insieme di parole chiave)
- Parole chiave di "Systematic Investigation of CD Spectra of Aryl Benzyl Sulfoxides Interpreted by Means of TDDFT Calculations" (Insieme di parole chiave)
- Parole chiave di "Structure and chemical reactivity of transition metal surfaces as probed by synchrotron radiation core level photoelectron spectroscopy" (Insieme di parole chiave)
- Parole chiave di "Ab initio optical absorption spectra of size-expanded xDNA base assemblies" (Insieme di parole chiave)
- Keywords of "Ab initio molecular dynamics study of the keto-enol tautomerism of acetone in solution" (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 "Geometry and electronic band structure of surfaces: the case of Ge(111): Sn and C(111)" (Insieme di parole chiave)
- Parole chiave di "Atomic control of water interaction with bio-compatible surfaces: The case of SiC(001)" (Insieme di parole chiave)
- Parole chiave di "Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces" (Insieme di parole chiave)
- Parole chiave di "Metal-organic coordination interactions in Fe-Terephthalic acid networks on Cu(100)" (Insieme di parole chiave)
- Parole chiave di "New approach for a complete experiment: C1s photoionization in CO2 molecules" (Insieme di parole chiave)
- Parole chiave di "Ab initio calculations of electron affinity and ionization potential of carbon nanotubes" (Insieme di parole chiave)
- Keywords of "Atomic control of water interaction with bio-compatible surfaces: The case of SiC(001)" (Insieme di parole chiave)
- Keywords of "Large blue-shift in the optical spectra of fluorinated polyphenylenevinylenes. A combined theoretical and experimental study" (Insieme di parole chiave)
- Parole chiave di "Two-site adsorption model for the (root 3 x root 3)-R30 degrees dodecanethiolate lattice on Au(111) surfaces" (Insieme di parole chiave)
- Parole chiave di "Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations" (Insieme di parole chiave)
- Parole chiave di "The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces" (Insieme di parole chiave)
- Keywords of "Lattice Boltzmann method for inhomogeneous fluids" (Insieme di parole chiave)
- Parole chiave di "First-Principles Study of Water Ice Adsorption on the Methyl-Terminated Si(111) Surface" (Insieme di parole chiave)
- Parole chiave di "Accurate surface and adsorption energies from many-body perturbation theory" (Insieme di parole chiave)
- Parole chiave di "Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases" (Insieme di parole chiave)
- Parole chiave di "Activated adsorption of ethylene on atomic-oxygen-covered Ag(100) and Ag(210): Formation of an oxametallacycle" (Insieme di parole chiave)
- Keywords of "Surface nanopatterning through styrene adsorption on Si(100)" (Insieme di parole chiave)
- Keywords of "Core level shifts of undercoordinated Pt atoms" (Insieme di parole chiave)
- Parole chiave di "Enantioselective palladium-catalyzed hydrosilylation of styrene: Influence of electronic and steric effects on enantioselectivity and catalyst design via hybrid QM/MM molecular dynamics simulations" (Insieme di parole chiave)
- Keywords of "Numerically stable optimized effective potential method with balanced Gaussian basis sets" (Insieme di parole chiave)
- Parole chiave di "Structure and energetics of diphenylalanine self-assembling on Cu(110)" (Insieme di parole chiave)
- Keywords of "Origin of the anomalous two-photon absorption in fluorescent protein DsRed" (Insieme di parole chiave)
- Keywords of "The localized Hartree-Fock method for a self-interaction free Kohn-Sham potential: applications to closed and open-shell molecules" (Insieme di parole chiave)
- Keywords of "Structure and Raman spectrum of clavulanic acid in aqueous solution" (Insieme di parole chiave)
- Parole chiave di "Direct methane-to-methanol conversion: Insight from first-principles calculations" (Insieme di parole chiave)
- Parole chiave di "Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111)" (Insieme di parole chiave)
- Keywords of "Collective excitations in one-dimensional ultracold Fermi gases: Comparative study" (Insieme di parole chiave)
- Parole chiave di "Dipolar correlations and the dielectric permittivity of water" (Insieme di parole chiave)
- Keywords of "Structure, vibrations and Raman modes in electron doped metal phthalocyanines" (Insieme di parole chiave)
- Parole chiave di "Hydration of cyanin dyes" (Insieme di parole chiave)
- Parole chiave di "First-principles description of correlation effects in layered materials" (Insieme di parole chiave)
- Keywords of "Methane dehydrogenation on Rh@Cu(111): A first-principles study of a model catalyst" (Insieme di parole chiave)
- Keywords of "Analysis of the Electronic Circular Dichroism Spectrum of (-)-[9](2,5)Pyridinophane" (Insieme di parole chiave)
- Parole chiave di "Interplay between Supramolecularity and Substrate Symmetry in the Dehydrogenation of D-Alaninol on Cu(100) and Cu(110) Surfaces" (Insieme di parole chiave)
- Parole chiave di "The Role of Metals in beta-Amyloid Peptide Aggregation: X-Ray Spectroscopy and Numerical Simulations" (Insieme di parole chiave)
- Keywords of "Superconducting properties of MgB2 from first principles" (Insieme di parole chiave)
- Keywords of "Experimental observation of supramolecular carbonyl-pi/pi-pi/pi-carbonyl and carbonyl-pi/pi-pi/pi-anion assemblies supported by theoretical studies" (Insieme di parole chiave)
- Parole chiave di "Electronic properties of CuPc and H2Pc: an experimental and theoretical study" (Insieme di parole chiave)
- Keywords of "Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold" (Insieme di parole chiave)
- Parole chiave di "Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations" (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 "Tuning excited states of bipyridyl platinum(II) chromophores with ?-bonded catecholate organometallic ligands: Synthesis, structures, TD-DFT calculations, and photophysical properties" (Insieme di parole chiave)
- Keywords of "Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals" (Insieme di parole chiave)
- Keywords of "Anomalous Wetting Layer at the Au(111) Surface" (Insieme di parole chiave)
- Parole chiave di "The chromophore of asFP595: A theoretical study" (Insieme di parole chiave)
- Parole chiave di "Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations" (Insieme di parole chiave)
- Parole chiave di "Screening ionic motion in sodalite cages: A dynamical study" (Insieme di parole chiave)
- Keywords of "Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study" (Insieme di parole chiave)
- Parole chiave di "Unraveling the interaction between histidine side chain and the Au(111) surface: A DFT study" (Insieme di parole chiave)
- Parole chiave di "Protonation state and substrate binding to B2 metallo-beta-lactamase CphA from Aeromonas hydrofila" (Insieme di parole chiave)
- Keywords of "Predictions of novel two-photon absorption bands in fluorescent proteins" (Insieme di parole chiave)
- Keywords of "Hard-Sphere variational approach using an ab initio molecular dynamics code" (Insieme di parole chiave)
- Value
- DENSITY-FUNCTIONAL THEORY (literal)
Incoming links:
- Ha membro
- Parole chiave di "Structure and energetics of diphenylalanine self-assembling on Cu(110)" (Insieme di parole chiave)
- Keywords of "Methane dehydrogenation on Rh@Cu(111): A first-principles study of a model catalyst" (Insieme di parole chiave)
- Parole chiave di "Target-related applications of first principles quantum chemical methods in drug design" (Insieme di parole chiave)
- Parole chiave di "Direct methane-to-methanol conversion: Insight from first-principles calculations" (Insieme di parole chiave)
- Parole chiave di "Geometry and electronic band structure of surfaces: the case of Ge(111): Sn and C(111)" (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 "Computational strategies for a four-component Dirac-Kohn-Sham program: Implementation and first applications" (Insieme di parole chiave)
- Parole chiave di "Electronic Circular Dichroism in Exciton-Coupled Dimers: Vibronic Spectra from a General All-Coordinates Quantum-Dynamical Approach" (Insieme di parole chiave)
- Keywords of "Lattice Boltzmann method for inhomogeneous fluids" (Insieme di parole chiave)
- Parole chiave di "First Principles Studies of the Vibrationally Resolved Magnetic Circular Dichroism Spectra of Biphenylene" (Insieme di parole chiave)
- Keywords of "Analysis of the Electronic Circular Dichroism Spectrum of (-)-[9](2,5)Pyridinophane" (Insieme di parole chiave)
- Keywords of "Polarization effects and charge transfer in the KcsA potassium channel" (Insieme di parole chiave)
- Parole chiave di "Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces" (Insieme di parole chiave)
- Parole chiave di "DFT modeling of biological systems" (Insieme di parole chiave)
- Keywords of "Structure and Raman spectrum of clavulanic acid in aqueous solution" (Insieme di parole chiave)
- Parole chiave di "Nature of Ag Islands and Nanoparticles on the CeO2(111) Surface" (Insieme di parole chiave)
- Keywords of "Surface instability and isotopic impurities in quantum solids" (Insieme di parole chiave)
- Keywords of "Origin of the anomalous two-photon absorption in fluorescent protein DsRed" (Insieme di parole chiave)
- Keywords of "Alkali-promoted CO dissociation on Cu(111) and Ni(111) at room temperature" (Insieme di parole chiave)
- Parole chiave di "Investigating biological systems using first principles Car-Parrinello molecular dynamics simulations" (Insieme di parole chiave)
- Keywords of "Predictions of novel two-photon absorption bands in fluorescent proteins" (Insieme di parole chiave)
- Parole chiave di "A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems" (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 "Atomic control of water interaction with bio-compatible surfaces: The case of SiC(001)" (Insieme di parole chiave)
- Parole chiave di "Hydration of cyanin dyes" (Insieme di parole chiave)
- Parole chiave di "Rydberg states with quantum Monte Carlo" (Insieme di parole chiave)
- Parole chiave di "Mechanistic insight into protonolysis and cis-trans isomerization of benzylplatinum (II) complexes assisted by weak ligand-to-metal interactions. A combined kinetic and DFT study" (Insieme di parole chiave)
- Keywords of "Structure and dynamics of small protonated rare-gas clusters using quantum and classical methods" (Insieme di parole chiave)
- Keywords of "Hard-Sphere variational approach using an ab initio molecular dynamics code" (Insieme di parole chiave)
- Parole chiave di "Atomic control of water interaction with bio-compatible surfaces: The case of SiC(001)" (Insieme di parole chiave)
- Keywords of "Surface nanopatterning through styrene adsorption on Si(100)" (Insieme di parole chiave)
- Keywords of "Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals" (Insieme di parole chiave)
- Keywords of "Analysis of methane-to-methanol conversion on clean and defective Rh surfaces" (Insieme di parole chiave)
- Parole chiave di "Accurate surface and adsorption energies from many-body perturbation theory" (Insieme di parole chiave)
- Keywords of "Superconducting properties of MgB2 from first principles" (Insieme di parole chiave)
- Keywords of "Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects" (Insieme di parole chiave)
- Keywords of "Large blue-shift in the optical spectra of fluorinated polyphenylenevinylenes. A combined theoretical and experimental study" (Insieme di parole chiave)
- Parole chiave di "Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature" (Insieme di parole chiave)
- Parole chiave di "Interplay between Supramolecularity and Substrate Symmetry in the Dehydrogenation of D-Alaninol on Cu(100) and Cu(110) Surfaces" (Insieme di parole chiave)
- Keywords of "Structure, vibrations and Raman modes in electron doped metal phthalocyanines" (Insieme di parole chiave)
- Keywords of "Tuning excited states of bipyridyl platinum(II) chromophores with ?-bonded catecholate organometallic ligands: Synthesis, structures, TD-DFT calculations, and photophysical properties" (Insieme di parole chiave)
- Parole chiave di "Electronic properties of CuPc and H2Pc: an experimental and theoretical study" (Insieme di parole chiave)
- Keywords of "Modeling anticancer drug-DNA interactions via mixed QM/MM molecular dynamics simulations" (Insieme di parole chiave)
- Keywords of "Anomalous Wetting Layer at the Au(111) Surface" (Insieme di parole chiave)
- Keywords of "Photoionization cross section and angular distribution calculations of carbon tetrafluoride" (Insieme di parole chiave)
- Parole chiave di "The role of metals in amyloid aggregation - Experiments and ab initio simulations" (Insieme di parole chiave)
- Parole chiave di "High-Field/High-FreqHigh Field/High Frequency Epr Study on Stable Free Radicals Formed in Sucrose by Gamma-Irradiation." (Insieme di parole chiave)
- Parole chiave di "Interfacial water on Cl- and H-terminated Si(111) surfaces from first-principles calculations" (Insieme di parole chiave)
- Parole chiave di "Two-site adsorption model for the (root 3 x root 3)-R30 degrees dodecanethiolate lattice on Au(111) surfaces" (Insieme di parole chiave)
- Keywords of "Core level shifts of undercoordinated Pt atoms" (Insieme di parole chiave)
- Keywords of "The localized Hartree-Fock method for a self-interaction free Kohn-Sham potential: applications to closed and open-shell molecules" (Insieme di parole chiave)
- Parole chiave di "First-principles description of correlation effects in layered materials" (Insieme di parole chiave)
- Keywords of "Ab initio structural and electronic analysis of CH3SH self-assembled on a Cu(110) substrate" (Insieme di parole chiave)
- Parole chiave di "Structure of a CH3S monolayer on Au(111) solved by the interplay between molecular dynamics calculations and diffraction measurements" (Insieme di parole chiave)
- Parole chiave di "Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations" (Insieme di parole chiave)
- Parole chiave di "Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods" (Insieme di parole chiave)
- Parole chiave di "Mixed threefold and fourfold carbon coordination in compressed CO2" (Insieme di parole chiave)
- Parole chiave di "The Role of Metals in beta-Amyloid Peptide Aggregation: X-Ray Spectroscopy and Numerical Simulations" (Insieme di parole chiave)
- Parole chiave di "Role and Effective Treatment of Dispersive Forces in Materials: Polyethylene and Graphite Crystals as Test Cases" (Insieme di parole chiave)
- Parole chiave di "Ab initio calculations of electron affinity and ionization potential of carbon nanotubes" (Insieme di parole chiave)
- Parole chiave di "First-Principles Study of Water Ice Adsorption on the Methyl-Terminated Si(111) Surface" (Insieme di parole chiave)
- Parole chiave di "Metal-organic coordination interactions in Fe-Terephthalic acid networks on Cu(100)" (Insieme di parole chiave)
- Parole chiave di "Structure and chemical reactivity of transition metal surfaces as probed by synchrotron radiation core level photoelectron spectroscopy" (Insieme di parole chiave)
- Parole chiave di "Dipolar correlations and the dielectric permittivity of water" (Insieme di parole chiave)
- Parole chiave di "Ab initio optical absorption spectra of size-expanded xDNA base assemblies" (Insieme di parole chiave)
- Keywords of "Numerically stable optimized effective potential method with balanced Gaussian basis sets" (Insieme di parole chiave)
- Parole chiave di "Unraveling the interaction between histidine side chain and the Au(111) surface: A DFT study" (Insieme di parole chiave)
- Parole chiave di "Protonation state and substrate binding to B2 metallo-beta-lactamase CphA from Aeromonas hydrofila" (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)
- Keywords of "Experimental observation of supramolecular carbonyl-pi/pi-pi/pi-carbonyl and carbonyl-pi/pi-pi/pi-anion assemblies supported by theoretical studies" (Insieme di parole chiave)
- Keywords of "Understanding the inelastic electron-tunneling spectra of alkanedithiols on gold" (Insieme di parole chiave)
- Parole chiave di "Electronic Properties of Metal-Modified DNA Base Pairs" (Insieme di parole chiave)
- Parole chiave di "The chromophore of asFP595: A theoretical study" (Insieme di parole chiave)
- Parole chiave di "Ab initio simulation of photoemission spectroscopy in solids: Plane-wave pseudopotential approach with applications to normal-emission spectra of Cu(001) and Cu(111)" (Insieme di parole chiave)
- Parole chiave di "Screening ionic motion in sodalite cages: A dynamical study" (Insieme di parole chiave)
- Parole chiave di "Experimental and theoretical surface core level shift study of the S-Rh(100) local environment" (Insieme di parole chiave)
- Parole chiave di "Comparative study of water dissociation on Rh(111) and Ni(111) studied with first principles calculations" (Insieme di parole chiave)
- Keywords of "Collective excitations in one-dimensional ultracold Fermi gases: Comparative study" (Insieme di parole chiave)
- Parole chiave di "Activated adsorption of ethylene on atomic-oxygen-covered Ag(100) and Ag(210): Formation of an oxametallacycle" (Insieme di parole chiave)
- Parole chiave di "Efficient ab initio calculations of bound and continuum excitons in the absorption spectra of semiconductors and insulators" (Insieme di parole chiave)
- Keywords of "Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study" (Insieme di parole chiave)
- Parole chiave di "New approach for a complete experiment: C1s photoionization in CO2 molecules" (Insieme di parole chiave)
- Parole chiave di "Ligand Migration and Binding in Non-Symbiotic Hemoglobins of Arabidopsis thaliana." (Insieme di parole chiave)
- Keywords of "TDDFT calculations of NEXAFS spectra of model systems for SO2 adsorbed on the MgO(100) surface" (Insieme di parole chiave)
- Keywords of "Optical properties of ZnO nanostructures: a hybrid DFT/TDDFT investigation" (Insieme di parole chiave)
- Parole chiave di "Enantioselective palladium-catalyzed hydrosilylation of styrene: Influence of electronic and steric effects on enantioselectivity and catalyst design via hybrid QM/MM molecular dynamics simulations" (Insieme di parole chiave)
- Parole chiave di "Surface-induced stacking transition at SiC(0001)" (Insieme di parole chiave)
- Parole chiave di "Competitive chemisorption of bifunctional carboxylic acids on H:Si(100): A first-principles study" (Insieme di parole chiave)
- Keywords of "Ab initio molecular dynamics study of the keto-enol tautomerism of acetone in solution" (Insieme di parole chiave)
- Parole chiave di "Ab initio calculation of optical spectra of liquids: Many-body effects in the electronic excitations of water" (Insieme di parole chiave)
- Parole chiave di "The Role of Exact-Exchange in the Theoretical Description of Organic-Metal Interfaces" (Insieme di parole chiave)
- Parole chiave di "Systematic Investigation of CD Spectra of Aryl Benzyl Sulfoxides Interpreted by Means of TDDFT Calculations" (Insieme di parole chiave)
