Volume 100; Issue 6

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International Journal of Quantum Chemistry
Volume 100; Issue 6

International Journal of Quantum Chemistry

Volume 100; Issue 6

1

Impact of neglecting p-type spin–orbit coupling during electronic structure calculations on solids

Jonathan C. Boettger

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 95 KB

english, 2004

2

Spectroscopic constants of H2 using Monte Carlo methods

S. A. Alexander, R. L. Coldwell

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 96 KB

english, 2004

3

State arbitrariness of the noninteracting fermion model in quantal density functional theory

Viraht Sahni, Marlina Slamet

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

4

Ground-state geometry and electronic structure of light atom clusters, especially H isotopes, Li, B, and C

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 410 KB

english, 2004

5

The exclusion principle for interacting electrons: Kohn–Sham versus Thomas–Fermi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 90 KB

english, 2004

6

The electronic structure and magnetic property of metal-oxo, porphyrin manganese-oxo, and μ-oxo-bridged manganese porphyrin dimer

K. Koizumi, M. Shoji, Y. Nishiyama, Y. Maruno, Y. Kitagawa, K. Soda, S. Yamanaka, M. Okumura, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 194 KB

english, 2004

7

Isospectral orthogonal polynomials from the Darboux transforms

J. J. Peña, J. Morales, E. Zamora-Gallardo, J. García-Ravelo

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 93 KB

english, 2004

8

Conformational studies of benzyl alcohol and benzyl fluoride

Karissa Utzat, Albeiro A. Restrepo, Robert K. Bohn, H. Harvey Michels

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 168 KB

english, 2004

9

Studies of observed trends in values of Bethe–Bloch parameters extracted from stopping power measurements

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 136 KB

english, 2004

10

Wave-function-based ab initio correlation treatment for the buckminsterfullerene C60

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 123 KB

english, 2004

11

Theoretical studies on many-band effects in superconductivity and magnetism

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 181 KB

english, 2004

12

Applicability criterion for semiclassical Bohmian dynamics

Sophya Garashchuk, Vitaly A. Rassolov

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 127 KB

english, 2004

13

New methods for old Coulomb few-body problems

Frank E. Harris, Alexei M. Frolov, Vedene H. Smith Jr.

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 94 KB

english, 2004

14

Fulleride superconductivity compared and contrasted with RVB theory of high Tc cuprates

Richard H. Squire, Norman H. March

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 159 KB

english, 2004

15

Brueckner orbitals, Dyson orbitals, and correlation potentials

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 79 KB

english, 2004

16

Ensemble-averaged variational transition state theory with optimized multidimensional tunneling for enzyme kinetics and other condensed-phase reactions

Donald G. Truhlar, Jiali Gao, Mireia Garcia-Viloca, Cristobal Alhambra, Jose Corchado, Maria Luz Sanchez, Tina D. Poulsen

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 182 KB

english, 2004

17

Formulation and numerical approach to molecular systems by the Green function method without Born–Oppenheimer approximation II: Nucleus–electron correlation

T. Ito, T. Yoshimoto, Y. Ohta, H. Kawabe, H. Nagao, K. Nishikawa

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 143 KB

english, 2004

18

Theoretical studies on effective exchange integrals using spin correlation function analysis and magnetic effective density functional (MEDF) method

Y. Kitagawa, S. Yamanaka, R. Takeda, M. Shoji, K. Koizumi, Y. Nishiyama, Y. Maruno, T. Kawakami, M. Okumura, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 269 KB

english, 2004

19

Application of spectral intensities through a model potential approach to the prediction of photodissociation rate constants of CFC molecules in the ionosphere

I. Martín, E. Mayor, A. M. Velasco

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 139 KB

english, 2004

20

Planck–Benzinger thermal work function in biological systems

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 143 KB

english, 2004

21

Electron interaction in weakly confining quantum dot potentials

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 116 KB

english, 2004

22

Relativistic electron theory: Is spin a property of the electron in vacuo or of the electromagnetic field interaction

Burke Ritchie, Charles A. Weatherford

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 78 KB

english, 2004

23

The ability of the Gaussian-2, Gaussian-3, Complete Basis Set–QB3, and Complete Basis Set–APNO model chemistries to model the geometries of small water clusters

Meghan E. Dunn, Emma K. Pokon, George C. Shields

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 163 KB

english, 2004

24

Attosecond localization of electrons in molecules

André D. Bandrauk, Stephane Chelkowski, Hong Shon Nguyen

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 289 KB

english, 2004

25

Quantum hydrodynamics: Mixed states, dissipation, and a new hybrid quantum-classical approach

Irene Burghardt, Klaus B. Møller, Gérard Parlant, Lorenz S. Cederbaum, Eric R. Bittner

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 391 KB

english, 2004

26

More QR-SCMEH-MO calculations on group VIB transition metal molecules, M2 (M = Cr, Mo, W, Sg): Valence and valence-core effects

E. A. Boudreaux, E. Baxter

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 98 KB

english, 2004

27

Critical angle and energy of DCS surface for e-argon scattering

Joseph M. Paikeday, Brad T. Ashley

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 161 KB

english, 2004

28

A study of ring-substituent influence on pharmacological activity in a series of phenethylamine-type psychedelics

James W. King, Stephen P. Molnar

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 100 KB

english, 2004

29

Neural membrane field effects in a cytoskeleton corral: Microdomain regulation of impulse propagation

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 231 KB

english, 2004

30

Spindle structure of the stress tensor of chemical bond

Akitomo Tachibana

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 830 KB

english, 2004

31

Short-range exchange-correlation energy of a uniform electron gas with modified electron–electron interaction

Julien Toulouse, Andreas Savin, Heinz-Jürgen Flad

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 191 KB

english, 2004

32

Theory of chemical bonds in metalloenzymes I: Analytical and hybrid-DFT studies on oxo and hydroxo diiron cores

M. Shoji, Y. Nishiyama, Y. Maruno, K. Koizumi, Y. Kitagawa, S. Yamanaka, T. Kawakami, M. Okumura, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 323 KB

english, 2004

33

Quantum electronic transport in a configuration interaction basis

P. Delaney, J. C. Greer

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 123 KB

english, 2004

34

Theoretical studies on magnetic interaction in one-dimensional spin chains of hydrogen atoms (Hn) and copper bromide (CunBrm)

Takashi Kawakami, Takeshi Taniguchi, Yasutaka Kitagawa, Takuya Matsumoto, Yohsuke Kamada, Toyonari Sugimoto, Mitsutaka Okumura, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 502 KB

english, 2004

35

Application of transfer Hamiltonian quantum mechanics to multi-scale modeling

Aditi Mallik, DeCarlos E. Taylor, Keith Runge, James W. Dufty

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 303 KB

english, 2004

36

Fast preparation method of effective pure states for NMR-quantum computer with controlled-not gates

Minaru Kawamura, Ryuichi Sawae, Takashi Kumaya, Kenichi Takarabe, Yoshinori Manmoto, Toshio Sakata

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 82 KB

english, 2004

37

Determination of the absolute configuration of calliactine by quantum chemical calculations

Elena Voloshina, Gerhard Raabe, Michael Estermeier, Bert Steffan, Jörg Fleischhauer

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 319 KB

english, 2004

38

J-model for magnetism and superconductivity of triangular, kagome, and related spin lattice systems

Shusuke Yamanaka, Daisuke Yamaki, Ryo Takeda, Hidemi Nagao, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 307 KB

english, 2004

39

Introduction

N. Y. Öhrn, J. R. Sabin

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 35 KB

english, 2004

40

Computer simulations of voltage-gated potassium channel KvAP

D. Peter Tieleman, Kindal M. Robertson, Justin L. Maccallum, Luca Monticelli

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 282 KB

english, 2004

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