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Filters: Keyword is DENSITY-FUNCTIONAL CALCULATION  [Clear All Filters]
2008
Takahata, Y. ; Wulfman, C. E. ; Chong, D. P. Accurate Calculation Of N1S And C1S Core Electron Binding Energies Of Substituted Pyridines. Correlation With Basicity And With Hammett Substituent Constants. Journal of Molecular Structure-Theochem 2008, 863, 33-38.
2006
Segala, M. ; Takahata, Y. ; Chong, D. P. 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.
2005
Maruani, J. ; Kuleff, A. I. ; Chong, D. P. ; Bonnelle, C. Ansatz For The Evaluation Of The Relativistic Contributions To Core Ionization Energies In Complex Molecules Involving Heavy Atoms. International Journal of Quantum Chemistry 2005, 104, 397-410.
2003
Takahata, Y. ; Chong, D. P. Dft Calculation Of Core-Electron Binding Energies. Journal of Electron Spectroscopy and Related Phenomena 2003, 133, 69-76.
Willner, H. ; Aubke, F. Sigma-Bonded Metal Carbonyl Cations And Their Derivatives: Syntheses And Structural, Spectroscopic, And Bonding Principles. Organometallics 2003, 22, 3612-3633.
2002
Chong, D. P. ; Aplincourt, P. ; Bureau, C. Dft Calculations Of Core-Electron Binding Energies Of The Peptide Bond. Journal of Physical Chemistry A 2002, 106, 356-362.
2001
Endo, K. ; Koizumi, S. ; Otsuka, T. ; Suhara, M. ; Morohasi, T. ; Kurmaev, E. Z. ; Chong, D. P. Analysis Of Xps And Xes Of Diamond And Graphite By Dft Calculations Using Model Molecules. Journal of Computational Chemistry 2001, 22, 102-108.
2000
Otsuka, T. ; Endo, K. ; Suhara, M. ; Chong, D. P. Theoretical X-Ray Photoelectron Spectra Of Polymers By Demon Dft Calculations Using The Model Dimers. Journal of Molecular Structure 2000, 522, 47-60.
1998
Kuroki, S. ; Endo, K. ; Maeda, S. ; Chong, D. P. ; Duffy, P. Analysis Of X-Ray Photoelectron Spectra Of Silicon-Based Polymers By Demon Density Functional Calculations Using Model Molecules. Polymer Journal 1998, 30, 142-148.
1997
Bureau, C. ; Chong, D. P. ; Endo, K. ; Delhalle, J. ; Lecayon, G. ; LeMoel, A. Recent Advances In The Practical And Accurate Calculation Of Core And Valence Xps Spectra Of Polymers: From Interpretation To Simulation?. Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions with Materials and Atoms 1997, 131, 1-12.