notker documents

Relativistic effects in the electronic structure of the monoxides and monocarbonyls of Ni, Pd, and Pt: Local and gradient-corrected density functional calculations
Documents Relativistic effects in the electronic structure of the monoxides and monocarbonyls of Ni, Pd, and Pt: Local and gradient-corrected density functional calculations
Density functional study of Pd nanoparticles with subsurface impurities of light element atoms
Documents Density functional study of Pd nanoparticles with subsurface impurities of light element atoms
A New Interpretation of the IR Bands of Supported Rh(I) Monocarbonyl Complexes
Documents A New Interpretation of the IR Bands of Supported Rh(I) Monocarbonyl Complexes
Olefin Hydrosilylation Catalyzed by a Bis-N-Heterocyclic Carbene Rhodium Complex. A Density Functional Theory Study
Documents Olefin Hydrosilylation Catalyzed by a Bis-N-Heterocyclic Carbene Rhodium Complex. A Density Functional Theory Study
Superexchange Mediated Charge Hopping in DNA †
Documents Superexchange Mediated Charge Hopping in DNA †
Stability of Main-Group Element-Centered Gold Cluster Cations
Documents Stability of Main-Group Element-Centered Gold Cluster Cations
Metal-Supported Metal Clusters: A Density Functional Study of Pt 3 and Pd 3
Documents Metal-Supported Metal Clusters: A Density Functional Study of Pt 3 and Pd 3
Hydrogen Adsorption on Zeolite-Supported Tetrairidium Clusters. Thermodynamic Modeling from Density Functional Calculations
Documents Hydrogen Adsorption on Zeolite-Supported Tetrairidium Clusters. Thermodynamic Modeling from Density Functional Calculations
How the C−O Bond Breaks during Methanol Decomposition on Nanocrystallites of Palladium Catalysts
Documents How the C−O Bond Breaks during Methanol Decomposition on Nanocrystallites of Palladium Catalysts
C?O bond scission of methoxide on Pd nanoparticles: A density functional study
Documents C?O bond scission of methoxide on Pd nanoparticles: A density functional study
Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh 4 , Ir 4 , and Pt 4
Documents Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh 4 , Ir 4 , and Pt 4
Effect of phosphine substituents in gold(I) complexes: a theoretical study of MeAuPR3, R = H, Me, Ph
Documents Effect of phosphine substituents in gold(I) complexes: a theoretical study of MeAuPR3, R = H, Me, Ph
A Density Functional Study of Uranyl Monocarboxylates
Documents A Density Functional Study of Uranyl Monocarboxylates
Calculation of Electronic Spectra of Hydrated Ln(III) Ions within the INDO/S-CI Approach
Documents Calculation of Electronic Spectra of Hydrated Ln(III) Ions within the INDO/S-CI Approach
Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential
Documents Structure of Pd/Au Alloy Nanoparticles from a Density Functional Theory-Based Embedded-Atom Potential
AM1/d Parameters for Molybdenum
Documents AM1/d Parameters for Molybdenum
Electronic structure of hydrated cerium(III): an INDO/S-CI molecular orbital study including spin-orbit interaction
Documents Electronic structure of hydrated cerium(III): an INDO/S-CI molecular orbital study including spin-orbit interaction
Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulations
Documents Effect of solvent polarization on the reorganization energy of electron transfer from molecular dynamics simulations
Scalable properties of metal clusters: A comparative study of modern exchange-correlation functionals
Documents Scalable properties of metal clusters: A comparative study of modern exchange-correlation functionals
Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of Cn clusters on the surface
Documents Theoretical study of carbon species on Pd(111): competition between migration of C atoms to the subsurface interlayer and formation of Cn clusters on the surface
Monovalent Cation-Exchanged Natrolites and Their Behavior under Pressure. A Computational Study
Documents Monovalent Cation-Exchanged Natrolites and Their Behavior under Pressure. A Computational Study