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1

Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory

Chantal T. Falzon, Delano P. Chong, Feng Wang

Journal:

Journal of Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 544 KB

english, 2006

2

Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO

Delano P. Chong, Germán Cavigliasso

Journal:

International Journal of Quantum Chemistry

Year:

2000

Language:

english

File:

PDF, 177 KB

english, 2000

3

Even-tempered slater-type orbitals revisited: From hydrogen to krypton

Delano P. Chong, Erik Van Lenthe, Stan Van Gisbergen, Evert Jan Baerends

Journal:

Journal of Computational Chemistry

Year:

2004

Language:

english

File:

PDF, 88 KB

english, 2004

4

Calculation of vertical ionization potentials by configuration interaction

Delano P. Chong, Stephen R. Langhoff

Journal:

Chemical Physics Letters

Year:

1978

Language:

english

File:

PDF, 478 KB

english, 1978

5

The calculation of field shift effects in the rotational spectra of heavy metal-containing diatomic molecules using density functional theory: comparison with experiment for the Tl-halides and Pb-chalcogenides

Stephen A Cooke, Michael C.L Gerry, Delano P Chong

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 228 KB

english, 2004

6

On the Use of Least Squares To Fit Data in Linear Form

Chong, Delano P.

Journal:

Journal of Chemical Education

Year:

1994

Language:

english

File:

PDF, 1.19 MB

english, 1994

7

Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach

Cavigliasso, Germán, Chong, Delano P.

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 239 KB

english, 1999

8

DFT Calculations of Core−Electron Binding Energies of the Peptide Bond

Chong, Delano P., Aplincourt, Philippe, Bureau, Christophe

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 181 KB

english, 2002

9

PW86–PW91 density functional calculation of vertical ionization potentials: Some implications for present-day functionals

Warwick A. Shapley, Delano P. Chong

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 265 KB

english, 2001

10

Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers

Takao Otsuka, Seiji Koizumi, Kazunaka Endo, Hiroyuki Kawabe, Delano P. Chong

Journal:

Journal of Computational Chemistry

Year:

2002

Language:

english

File:

PDF, 155 KB

english, 2002

11

STO and GTO field-induced polarization functions for H to Kr

Delano P. Chong, Myrta Grüning, Evert Jan Baerends

Journal:

Journal of Computational Chemistry

Year:

2003

Language:

english

File:

PDF, 97 KB

english, 2003

12

Study of transition-state methods in the calculation of vertical ionization potentials by local density approximation

Patrick Duffy, Delano P. Chong

Journal:

Journal of Mass Spectrometry

Year:

1993

Language:

english

File:

PDF, 428 KB

english, 1993

13

The vertical ionization potentials of hypofluorous acid as calculated by perturbation corrections to koopmans' theorem

Delano P. Chong, F.Geoffrey Herring, Denis McWilliams

Journal:

Chemical Physics Letters

Year:

1974

Language:

english

File:

PDF, 310 KB

english, 1974

14

Calculation of vertical ionization potentials of difluoramine by perturbation corrections to koopmans' theorem

Tsutomu Minato, Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1980

Language:

english

File:

PDF, 385 KB

english, 1980

15

Calculation of auger electron spectra of H2O, HF and C2H4 with the semi-empirical HAM/3 molecular orbital method

Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1981

Language:

english

File:

PDF, 435 KB

english, 1981

16

Calculation of the vertical ionization potentials of oxygen difluoride, difluoramine, and difluoromethane by perturbation corrections to Koopmans' theorem

Stephen R. Langhoff, Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 291 KB

english, 1982

17

Calculation of vertical ionization potentials of hydrogen fluoride by perturbation corrections to koopmans' theorem

Prasanta K. Mukherjee, Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1982

Language:

english

File:

PDF, 333 KB

english, 1982

18

Calculation of vertical ionization potentials of chloroketene and dichloroketene by perturbation corrections to koopmans' theorem using an effective core potential

Stephen R. Langhoff, Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1983

Language:

english

File:

PDF, 335 KB

english, 1983

19

Electric dipole moment derivatives for methane computed by a density functional method

Delano P. Chong, D. Papousek

Journal:

Chemical Physics Letters

Year:

1992

Language:

english

File:

PDF, 215 KB

english, 1992

20

Calculated infrared intensities for the bending mode in some small linear molecules

Delano P. Chong, Alan V. Bree

Journal:

Chemical Physics Letters

Year:

1993

Language:

english

File:

PDF, 490 KB

english, 1993

21

Local density calculations of static dielectric properties of CH4−nCln, n=0−4

Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 364 KB

english, 1994

22

Local density studies of diatomic AB molecules, A, BC, N, O, F, Si, P, S, and Cl

Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 358 KB

english, 1994

23

Accurate calculation of core-electron binding energies by the density-functional method

Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 332 KB

english, 1995

24

Density functional calculations of Fermi contact hyperfine coupling parameters

Michael J. Cohen, Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 496 KB

english, 1995

25

Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. Twelve test cases and application to three C2H4O2 isomers

Delano P. Chong, Ching-Han Hu, Patrick Duffy

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 317 KB

english, 1996

26

Electric dipole moment derivatives for PH3, PD3, CH3F, CD3F, CH3Cl, and CD3Cl computed by the density functional method

Delano P. Chong, D. Papoušek

Journal:

Journal of Molecular Spectroscopy

Year:

1992

Language:

english

File:

PDF, 674 KB

english, 1992

27

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

Kazunaka Endo, Yasuo Kaneda, Masayuki Aida, Delano P. Chong

Journal:

Journal of Physics and Chemistry of Solids

Year:

1995

Language:

english

File:

PDF, 880 KB

english, 1995

28

Calculation of the vertical ionization potentials of oxygen difluoride, difluoramine, and difluoromethane by configuration interaction

Stephen R. Langhoff, Delano P. Chong

Journal:

Chemical Physics

Year:

1981

Language:

english

File:

PDF, 517 KB

english, 1981

29

Perturbation corrections to koopmans theorem. V. A study with large basis sets

Delano P. Chong, Stephen R. Langhoff

Journal:

Chemical Physics

Year:

1982

Language:

english

File:

PDF, 425 KB

english, 1982

30

Contribution of correlation and relaxation to generalized overlaps for outer-valence ionization

Mark E. Casida, Delano P. Chong

Journal:

Chemical Physics

Year:

1989

Language:

english

File:

PDF, 1.43 MB

english, 1989

31

Comparison of molecular energy predictions for the neutral and ionic (C, Hn, O; n=0–4) system by ab initio Gaussian-2 and density functional methods

Ngai Ling Ma, Wai-Kee Li, Delano P. Chong, C.Y. Ng

Journal:

Chemical Physics

Year:

1994

Language:

english

File:

PDF, 843 KB

english, 1994

32

A theoretical study of the vertical ionization potentials of HNO, FNO, O3, CF2 and N2H2

Delano P. Chong, F.Geoffrey Herring, Denis McWilliams

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1975

Language:

english

File:

PDF, 850 KB

english, 1975

33

Prediction of large corrections to Koopman's theorem and the ab initio vertical potentials of HOCl, FOCl and Cl2O

Delano P. Chong, F.G. Herring, Yuuzi Takahata

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

1978

Language:

english

File:

PDF, 615 KB

english, 1978

34

Density functional calculation of K-shell spectra of small molecules

Delano P. Chong

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2005

Language:

english

File:

PDF, 101 KB

english, 2005

35

Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase molecules

Maximiliano Segala, Yuji Takahata, Delano P. Chong

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2006

Language:

english

File:

PDF, 96 KB

english, 2006

36

An evaluation of exchange-correlation functionals for the calculations of the ionization energies for atoms and molecules

Maximiliano Segala, Delano P. Chong

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2009

Language:

english

File:

PDF, 183 KB

english, 2009

37

Density functional theory calculation of electron spectra of formaldehyde

Delano P. Chong, Yuji Takahata

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 152 KB

english, 2006

38

Density functional theory calculation of K-shell excitation of nitrous oxide

Delano P. Chong

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 125 KB

english, 2007

39

DFT calculation of core-electron binding energies

Yuji Takahata, Delano P Chong

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2003

Language:

english

File:

PDF, 91 KB

english, 2003

40

Localized and delocalized 1s core-holes in DFT calculations

Delano P. Chong

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2007

Language:

english

File:

PDF, 101 KB

english, 2007

41

K-shell core-electron binding energies for phosphorus- and sulfur-containing molecules calculated by density functional theory

Maximiliano Segala, Delano P. Chong

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2010

Language:

english

File:

PDF, 144 KB

english, 2010

42

Density functional theory study of the electron spectra of formamide vapor

Delano P. Chong

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2011

Language:

english

File:

PDF, 229 KB

english, 2011

43

Geometry, solvent, and polar effects on the relationship between calculated core-electron binding energy shifts (ΔCEBE) and Hammett substituent (σ) constants

Maximiliano Segala, Yuji Takahata, Delano P. Chong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2006

Language:

english

File:

PDF, 149 KB

english, 2006

44

Accurate calculation of N1s and C1s core electron binding energies of substituted pyridines. Correlation with basicity and with Hammett substituent constants

Yuji Takahata, Carl E. Wulfman, Delano P. Chong

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2008

Language:

english

File:

PDF, 312 KB

english, 2008

45

Theoretical Auger electron and X-ray emission spectra of CO and H2O by density functional theory calculations

Takao Otsuka, Delano P Chong, Jun Maki, Hiroyuki Kawabe, Kazunaka Endo

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 161 KB

english, 2002

46

Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C60

Lasse Jensen, Piet Th van Duijnen, Jaap G Snijders, Delano P Chong

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 99 KB

english, 2002

47

Density functional computations for inner-shell excitation spectroscopy

Ching-Han Hu, Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 276 KB

english, 1996

48

Density functional calculation of core-electron binding energies of transition metal carbonyl and nitrosyl complexes

Ching-Han Hu, Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 274 KB

english, 1996

49

Density functional calculations of core-electron binding energies of amines. Application to (CH3)3NNi and (CH3)4N+Ni

Christophe Bureau, Delano P. Chong

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 509 KB

english, 1997

50

Ring hydrolysis in the electro-oxidation of pyrrolidone analogues

Christophe Bureau, Catherine Doneux, Julienne Charlier, Jean-Luc Anthoine, Delano P. Chong

Journal:

Journal of Electroanalytical Chemistry

Year:

2001

Language:

english

File:

PDF, 212 KB

english, 2001

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