AAAAAA

   
Results: 1-16 |
Results: 16
Ring hydrolysis in the electro-oxidation of pyrrolidone analogues
Authors: Bureau, C Doneux, C Charlier, J Anthoine, JL Chong, DP
Citation: C. Bureau et al., Ring hydrolysis in the electro-oxidation of pyrrolidone analogues, J ELEC CHEM, 502(1-2), 2001, pp. 58-71
Accurate density functional calculations of core electron binding energieson hydrogen-bonded systems
Authors: Aplincourt, P Bureau, C Anthoine, JL Chong, DP
Citation: P. Aplincourt et al., Accurate density functional calculations of core electron binding energieson hydrogen-bonded systems, J PHYS CH A, 105(31), 2001, pp. 7364-7370
Electron densities for the outer valence orbitals of pyridine: comparison of EMS measurements with near Hartree-Fock limit and density functional theory calculations
Authors: Tixier, S Shapley, WA Zheng, Y Chong, DP Brion, CE Shi, Z Wolfe, S
Citation: S. Tixier et al., Electron densities for the outer valence orbitals of pyridine: comparison of EMS measurements with near Hartree-Fock limit and density functional theory calculations, CHEM PHYS, 270(2), 2001, pp. 263-276
Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules
Authors: Endo, K Koizumi, S Otsuka, T Suhara, M Morohasi, T Kurmaev, EZ Chong, DP
Citation: K. Endo et al., Analysis of XPS and XES of diamond and graphite by DFT calculations using model molecules, J COMPUT CH, 22(1), 2001, pp. 102-108
Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules
Authors: Endo, K Shimada, S Ida, T Suhara, M Kurmaev, EZ Moewes, A Chong, DP
Citation: K. Endo et al., Theoretical X-ray photoelectron and emission spectra of Si- and S-containing polymers by density-functional theory calculations using model molecules, J MOL STRUC, 561(1-3), 2001, pp. 17-28
PW86-PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals
Authors: Shapley, WA Chong, DP
Citation: Wa. Shapley et Dp. Chong, PW86-PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals, INT J QUANT, 81(1), 2001, pp. 34-52
Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets
Authors: Chong, DP Bureau, C
Citation: Dp. Chong et C. Bureau, Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets, J ELEC SPEC, 106(1), 2000, pp. 1-6
Theoretical X-ray photoelectron and emission spectra of C-, N-, and O-containing polymers by density-functional theory calculations using model molecules
Authors: Shimada, S Ida, T Endo, K Suhara, M Kurmaev, EZ Chong, DP
Citation: S. Shimada et al., Theoretical X-ray photoelectron and emission spectra of C-, N-, and O-containing polymers by density-functional theory calculations using model molecules, POLYM J, 32(12), 2000, pp. 1030-1037
Theoretical X-ray photoelectron spectra of polymers by deMon DFT calculations using the model dimers
Authors: Otsuka, T Endo, K Suhara, M Chong, DP
Citation: T. Otsuka et al., Theoretical X-ray photoelectron spectra of polymers by deMon DFT calculations using the model dimers, J MOL STRUC, 522, 2000, pp. 47-60
Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO
Authors: Chong, DP Cavigliasso, G
Citation: Dp. Chong et G. Cavigliasso, Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO, INT J QUANT, 76(1), 2000, pp. 44-50
Computational study of vertical ionization potentials using density functional theory and Green's function methods
Authors: Hu, CH Chong, DP
Citation: Ch. Hu et Dp. Chong, Computational study of vertical ionization potentials using density functional theory and Green's function methods, J CHIN CHEM, 47(1), 2000, pp. 141-147
Accurate density-functional calculation of core-electron binding energies of some substituted benzenes
Authors: Takahata, Y Chong, DP
Citation: Y. Takahata et Dp. Chong, Accurate density-functional calculation of core-electron binding energies of some substituted benzenes, B CHEM S J, 73(11), 2000, pp. 2453-2460
Theoretical valence photoelectron and UV-visible absorption spectra of four stable conductive molecules obtained by MO calculations
Authors: Takaoka, K Maeda, S Miura, H Otsuka, T Endo, K Chong, DP
Citation: K. Takaoka et al., Theoretical valence photoelectron and UV-visible absorption spectra of four stable conductive molecules obtained by MO calculations, B CHEM S J, 73(1), 2000, pp. 43-51
Density-functional calculations of molecular electron affinities
Authors: Takahata, Y Chong, DP
Citation: Y. Takahata et Dp. Chong, Density-functional calculations of molecular electron affinities, J BRAZ CHEM, 10(5), 1999, pp. 354-358
Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach
Authors: Cavigliasso, G Chong, DP
Citation: G. Cavigliasso et Dp. Chong, Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach, J CHEM PHYS, 111(21), 1999, pp. 9485-9492
Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules
Authors: Cavigliasso, G Chong, DP
Citation: G. Cavigliasso et Dp. Chong, Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules, CAN J CHEM, 77(1), 1999, pp. 24-27
Risultati: 1-16 |