PdnCO (N = 1, 2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling

doi 10.1021/jp064467t.s001

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PdnCO (N = 1, 2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling

Full Text

Abstract

Date

Authors

Publisher

Related search

Ab Initioprediction of H-Bond Energies and/or Geometries

Ab Initio and Density Functional Predictions of Solvation Free Energies of Cyclic Polyethers (CH2CH2O)n (N=2,6) in Aqueous and Tetrachloromethane Solutions

Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using Ab Initio HF and Density Functional Theory (B3LYP) Calculations

Spin-Orbit Density Functional and Ab Initio Study of HgXn (X=F, Cl, Br, and I; N=1, 2, and 4)

Structures and Energetics of Interfaces in Materials – Ab-Initio Local-Density-Functional Theory –

Electronic Structure of Unsaturated V2O5(001) and (100) Surfaces: Ab Initio Density Functional Theory Studies

Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

Combining Ab Initio and Density Functional Theories With Semiempirical Methods

Ab-Initio Density-Functional Lattice-Dynamics Studies of Ice