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Density Functional Theory Calculation Of 2P Spectra Of Sih4, Ph3, H2S, Hcl, And Ar. International Journal of Quantum Chemistry 2008, 108, 1358-1368.
Density Functional Theory Calculation Of 2P Core-Electron Binding Energies Of Si, P, S, Cl, And Ar In Gas-Phase Molecules. Journal of Electron Spectroscopy and Related Phenomena 2006, 151, 9-13.
Dft Calculation Of Core-Electron Binding Energies Of Pyrimidine And Purine Bases. International Journal of Quantum Chemistry 2006, 106, 2581-2586.
Geometry, Solvent, And Polar Effects On The Relationship Between Calculated Core-Electron Binding Energy Shifts (Delta Cebe) And Hammett Substituent (Sigma) Constants. Journal of Molecular Structure-Theochem 2006, 758, 61-69.
Density Functional Calculation Of K-Shell Spectra Of Small Molecules. Journal of Electron Spectroscopy and Related Phenomena 2005, 148, 115-121.
Is Ham/3 (Hydrogenic Atoms In Molecules, Version 3) A Semiempirical Version Of Dft (Density Functional Theory) For Ionization Processes?. Journal of the Brazilian Chemical Society 2004, 15, 282-291.
Dft Calculations Of Core-Electron Binding Energies Of The Peptide Bond. Journal of Physical Chemistry A 2002, 106, 356-362.
Theoretical Auger Electron And X-Ray Emission Spectra Of Co And H2O By Density Functional Theory Calculations. Chemical Physics Letters 2002, 352, 511-520.
Pw86-Pw91 Density Functional Calculation Of Vertical Ionization Potentials: Some Implications For Present-Day Functionals. International Journal of Quantum Chemistry 2001, 81, 34-52.
Density-Functional Calculations Of Fermi Contact Hyperfine Coupling Parameters. Chemical Physics Letters 1995, 234, 405-412.