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Results: 1-25 | 26-39
Results: 1-25/39
DENSITY-FUNCTIONAL CALCULATION OF THE INNER-SHELL SPECTRA FOR 2 STABLE ENOL TAUTOMERS - ACETYLACETONE AND MALONALDEHYDE
Authors: CHONG DP HU CH
Citation: Dp. Chong et Ch. Hu, DENSITY-FUNCTIONAL CALCULATION OF THE INNER-SHELL SPECTRA FOR 2 STABLE ENOL TAUTOMERS - ACETYLACETONE AND MALONALDEHYDE, Journal of electron spectroscopy and related phenomena, 94(1-2), 1998, pp. 181-185
ACCURATE DENSITY-FUNCTIONAL CALCULATIONS OF CORE XPS SPECTRA - SIMULATING CHEMISORPTION AND INTERMOLECULAR EFFECTS ON REAL SYSTEMS
Authors: BUREAU C CHONG DP
Citation: C. Bureau et Dp. Chong, ACCURATE DENSITY-FUNCTIONAL CALCULATIONS OF CORE XPS SPECTRA - SIMULATING CHEMISORPTION AND INTERMOLECULAR EFFECTS ON REAL SYSTEMS, Journal of electron spectroscopy and related phenomena, 88, 1998, pp. 657-663
ANALYSIS OF X-RAY PHOTOELECTRON-SPECTRA OF SILICON-BASED POLYMERS BY DEMON DENSITY-FUNCTIONAL CALCULATIONS USING MODEL MOLECULES
Authors: KUROKI S ENDO K MAEDA S CHONG DP DUFFY P
Citation: S. Kuroki et al., ANALYSIS OF X-RAY PHOTOELECTRON-SPECTRA OF SILICON-BASED POLYMERS BY DEMON DENSITY-FUNCTIONAL CALCULATIONS USING MODEL MOLECULES, Polymer Journal, 30(2), 1998, pp. 142-148
ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET - IV - APPLICATION TO ISOMERS OF C3H6O, C3H3NO, AND C6H6
Authors: CHONG DP HU CH
Citation: Dp. Chong et Ch. Hu, ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET - IV - APPLICATION TO ISOMERS OF C3H6O, C3H3NO, AND C6H6, The Journal of chemical physics, 108(21), 1998, pp. 8950-8956
THIS AND THAT
Authors: CHONG DP
Citation: Dp. Chong, THIS AND THAT, Journal of chemical education, 75(4), 1998, pp. 410-411
THEORETICAL VALENCE XPS AND UV-VISIBLE ABSORPTION-SPECTRA OF 4 LEUCODYES USING MO CALCULATIONS
Authors: TAKAOKA K MAEDA S MIURA H ENDO K CHONG DP
Citation: K. Takaoka et al., THEORETICAL VALENCE XPS AND UV-VISIBLE ABSORPTION-SPECTRA OF 4 LEUCODYES USING MO CALCULATIONS, Bulletin of the Chemical Society of Japan, 71(4), 1998, pp. 807-816
EVIDENCING INTERMOLECULAR EFFECTS WITH CORE-LEVEL PHOTOELECTRON-SPECTROSCOPY VIA THE ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES ON MODEL SYSTEMS - GAMMA-APS AS A TEST
Authors: KRANIAS S BUREAU C CHONG DP BRENNER V GEORGE I VIEL P LECAYON G
Citation: S. Kranias et al., EVIDENCING INTERMOLECULAR EFFECTS WITH CORE-LEVEL PHOTOELECTRON-SPECTROSCOPY VIA THE ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES ON MODEL SYSTEMS - GAMMA-APS AS A TEST, JOURNAL OF PHYSICAL CHEMISTRY B, 101(49), 1997, pp. 10254-10261
THE PARAMETRIZED 2ND-ORDER GREEN-FUNCTION TIMES SCREENED INTERACTION (PGW2) APPROXIMATION FOR CALCULATION OF OUTER VALENCE IONIZATION-POTENTIALS
Authors: HU CH CHONG DP CASIDA ME
Citation: Ch. Hu et al., THE PARAMETRIZED 2ND-ORDER GREEN-FUNCTION TIMES SCREENED INTERACTION (PGW2) APPROXIMATION FOR CALCULATION OF OUTER VALENCE IONIZATION-POTENTIALS, Journal of electron spectroscopy and related phenomena, 85(1-2), 1997, pp. 39-46
ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE ELECTRON-BINDING ENERGIES .5. APPLICATION TO NITRILES - MODEL MOLECULES FOR POLYACRYLONITRILE REVISITED
Authors: BUREAU C CHONG DP LECAYON G DELHALLE J
Citation: C. Bureau et al., ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE ELECTRON-BINDING ENERGIES .5. APPLICATION TO NITRILES - MODEL MOLECULES FOR POLYACRYLONITRILE REVISITED, Journal of electron spectroscopy and related phenomena, 83(2-3), 1997, pp. 227-234
ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET .2. CONFIRMATION WITH A TOTAL OF 76 CASES
Authors: PULFER M HU CH CHONG DP
Citation: M. Pulfer et al., ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET .2. CONFIRMATION WITH A TOTAL OF 76 CASES, Chemical physics, 216(1-2), 1997, pp. 91-98
ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET .3. EXTENSION TO OPEN-SHELL MOLECULES
Authors: HU CH CHONG DP
Citation: Ch. Hu et Dp. Chong, ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET .3. EXTENSION TO OPEN-SHELL MOLECULES, Chemical physics, 216(1-2), 1997, pp. 99-104
RECENT ADVANCES IN THE PRACTICAL AND ACCURATE CALCULATION OF CORE ANDVALENCE XPS SPECTRA OF POLYMERS - FROM INTERPRETATION TO SIMULATION
Authors: BUREAU C CHONG DP ENDO K DELHALLE J LECAYON G LEMOEL A
Citation: C. Bureau et al., RECENT ADVANCES IN THE PRACTICAL AND ACCURATE CALCULATION OF CORE ANDVALENCE XPS SPECTRA OF POLYMERS - FROM INTERPRETATION TO SIMULATION, Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 131(1-4), 1997, pp. 1-12
DENSITY-FUNCTIONAL CALCULATIONS OF CORE-ELECTRON BINDING-ENERGIES OF AMINES - APPLICATION TO (CH3)(3)N-NI AND (CH3)(4)N-NI()
Authors: BUREAU C CHONG DP
Citation: C. Bureau et Dp. Chong, DENSITY-FUNCTIONAL CALCULATIONS OF CORE-ELECTRON BINDING-ENERGIES OF AMINES - APPLICATION TO (CH3)(3)N-NI AND (CH3)(4)N-NI(), Chemical physics letters, 264(1-2), 1997, pp. 186-192
DENSITY-FUNCTIONAL COMPUTATIONS OF THE DIPOLE-MOMENT DERIVATIVES FOR HALOGENATED SILANES
Authors: PAPOUSEK D PAPOUSKOVA Z CHONG DP
Citation: D. Papousek et al., DENSITY-FUNCTIONAL COMPUTATIONS OF THE DIPOLE-MOMENT DERIVATIVES FOR HALOGENATED SILANES, Journal of molecular structure. Theochem, 363(1), 1996, pp. 115-124
ANALYSIS OF X-RAY PHOTOELECTRON-SPECTRA OF 8 POLYMERS BY DEMON DENSITY-FUNCTIONAL CALCULATIONS USING THE MODEL OLIGOMERS
Authors: ENDO K KANEDA Y OKADA H CHONG DP DUFFY P
Citation: K. Endo et al., ANALYSIS OF X-RAY PHOTOELECTRON-SPECTRA OF 8 POLYMERS BY DEMON DENSITY-FUNCTIONAL CALCULATIONS USING THE MODEL OLIGOMERS, Journal of physical chemistry, 100(50), 1996, pp. 19455-19460
DENSITY-FUNCTIONAL COMPUTATIONS FOR INNER-SHELL EXCITATION SPECTROSCOPY
Authors: HU CH CHONG DP
Citation: Ch. Hu et Dp. Chong, DENSITY-FUNCTIONAL COMPUTATIONS FOR INNER-SHELL EXCITATION SPECTROSCOPY, Chemical physics letters, 262(6), 1996, pp. 729-732
DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF TRANSITION-METAL CARBONYL AND NITROSYL COMPLEXES
Authors: HU CH CHONG DP
Citation: Ch. Hu et Dp. Chong, DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF TRANSITION-METAL CARBONYL AND NITROSYL COMPLEXES, Chemical physics letters, 262(6), 1996, pp. 733-736
ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET - 12 TEST CASES ANDAPPLICATION TO 3 C2H4O2 ISOMERS
Authors: CHONG DP HU CH DUFFY P
Citation: Dp. Chong et al., ACCURATE DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES WITH A SCALED POLARIZED TRIPLE-ZETA BASIS-SET - 12 TEST CASES ANDAPPLICATION TO 3 C2H4O2 ISOMERS, Chemical physics letters, 249(5-6), 1996, pp. 491-495
DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF GLYCINE CONFORMERS
Authors: CHONG DP
Citation: Dp. Chong, DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF GLYCINE CONFORMERS, Canadian journal of chemistry, 74(6), 1996, pp. 1005-1007
ELECTRIC-DIPOLE MOMENT DERIVATIVES FOR GERMANE COMPUTED BY DENSITY-FUNCTIONAL METHOD
Authors: PAPOUSEK D PAPOUSKOVA D CHONG DP
Citation: D. Papousek et al., ELECTRIC-DIPOLE MOMENT DERIVATIVES FOR GERMANE COMPUTED BY DENSITY-FUNCTIONAL METHOD, Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical & analytical, 34(10), 1995, pp. 760-764
ANALYSIS OF VALENCE XPS OF (CH2-CHR)(N) (R=H, CH3, OH AND F), (CH2-CH2-NH)(N) AND (CH2-CH2-O)(N) POLYMERS BY THE SEMIEMPIRICAL HAM 3 MO METHOD USING THE N-MER (N=2, 3, 4, 5) MODEL/
Authors: ENDO K KANEDA Y AIDA M CHONG DP
Citation: K. Endo et al., ANALYSIS OF VALENCE XPS OF (CH2-CHR)(N) (R=H, CH3, OH AND F), (CH2-CH2-NH)(N) AND (CH2-CH2-O)(N) POLYMERS BY THE SEMIEMPIRICAL HAM 3 MO METHOD USING THE N-MER (N=2, 3, 4, 5) MODEL/, Journal of physics and chemistry of solids, 56(8), 1995, pp. 1131-1140
DENSITY-FUNCTIONAL COMPUTATIONS OF THE DIPOLE-MOMENT DERIVATIVES FOR HALOGENATED METHANES
Authors: PAPOUSEK D PAPOUSKOVA Z CHONG DP
Citation: D. Papousek et al., DENSITY-FUNCTIONAL COMPUTATIONS OF THE DIPOLE-MOMENT DERIVATIVES FOR HALOGENATED METHANES, Journal of physical chemistry, 99(42), 1995, pp. 15387-15395
DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF C, N, O, AND F
Authors: CHONG DP
Citation: Dp. Chong, DENSITY-FUNCTIONAL CALCULATION OF CORE-ELECTRON BINDING-ENERGIES OF C, N, O, AND F, The Journal of chemical physics, 103(5), 1995, pp. 1842-1845
ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL-DENSITY APPROXIMATION WITHIN DENSITY-FUNCTIONAL THEORY
Authors: DUFFY P CHONG DP DUPUIS M
Citation: P. Duffy et al., ONE-ELECTRON PROPERTIES OF SEVERAL SMALL MOLECULES CALCULATED USING THE LOCAL-DENSITY APPROXIMATION WITHIN DENSITY-FUNCTIONAL THEORY, The Journal of chemical physics, 102(8), 1995, pp. 3312-3321
SIMULATION OF THE VALENCE X-RAY PHOTOELECTRON-SPECTRA OF 16 POLYMERS BY THE SEMIEMPIRICAL HAM 3 MO METHOD USING THE MODEL MOLECULES/
Authors: ENDO K INOUE C KANEDA Y AIDA M KOBAYASHI N CHONG DP
Citation: K. Endo et al., SIMULATION OF THE VALENCE X-RAY PHOTOELECTRON-SPECTRA OF 16 POLYMERS BY THE SEMIEMPIRICAL HAM 3 MO METHOD USING THE MODEL MOLECULES/, Bulletin of the Chemical Society of Japan, 68(2), 1995, pp. 528-538
Risultati: 1-25 | 26-39