Volume 85; Issue 4-5

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International Journal of Quantum Chemistry
Volume 85; Issue 4-5

International Journal of Quantum Chemistry

Volume 85; Issue 4-5

1

Semiempirical INDO/S study on the solvatochromism of merocyanine dyes

Ricardo Bicca de Alencastro, Joaquim Delphino Da Motta Neto

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 231 KB

english, 2001

2

Analysis of difference two-electron density matrix between two states of magnetic molecules

D. Yamaki, H. Nagao, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 369 KB

english, 2001

3

Temperature effects on the UV–Vis electronic spectrum of trans-stilbene

S. P. Kwasniewski, J. P. François, M. S. Deleuze

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 205 KB

english, 2001

4

QED-SCF, MCSCF, and coupled-cluster methods in quantum chemistry

Tadafumi Ohsaku, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 166 KB

english, 2001

5

Reactivity properties of derivatives of 2-imidazoline: an ab initio DFT study

J. Cruz, L. M. R. Martínez-Aguilera, R. Salcedo, M. Castro

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 311 KB

english, 2001

6

A new version of the multireference averaged coupled-pair functional (MR-ACPF-2)

Robert J. Gdanitz

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 262 KB

english, 2001

7

Introduction

N. Y. Öhrn, J. R. Sabin

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 32 KB

english, 2001

8

Solvable quartic potentials and their isospectral partners

J. J. Peña, G. Ovando, D. Morales-Guzmán, J. Morales

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 124 KB

english, 2001

9

Long-range effects in optimizing the geometry of stereoregular polymers—IV: Explicit determination of the helical angle

Denis Jacquemin, Benoît Champagne

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 120 KB

english, 2001

10

Sum-frequency generation first hyperpolarizability from time-dependent Hartree–Fock method

Olivier Quinet, Benoît Champagne

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 138 KB

english, 2001

11

Theoretical studies on field-induced superconductivity in molecular crystals

Hidemi Nagao, Yasutaka Kitagawa, Takashi Kawakami, Takashi Yoshimoto, Hiroaki Saito, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 211 KB

english, 2001

12

Possibilities of molecular magnetic metals and high Tc superconductors in field effect transistor configurations

Takashi Kawakami, Yasutaka Kitagawa, Fumitake Matsuoka, Yoshifumi Yamashita, Hiroshi Isobe, Hidemi Nagao, Kizashi Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 460 KB

english, 2001

13

Generalized spin density functional theory for noncollinear molecular magnetism II—Influence of gradient correction and self-interaction correction

S. Yamanaka, D. Yamaki, S. Kiribayashi, K. Yamaguchi

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 307 KB

english, 2001

14

Solving the hydrodynamic formulation of quantum mechanics: A parallel MLS method

R. Glenn Brook, Paul E. Oppenheimer, Charles A. Weatherford, Ioana Banicescu, Jianping Zhu

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 165 KB

english, 2001

15

Photoabsorption processes in nitrous oxide and formaldehyde

I. Martín, A. M. Velasco, C. Lavín, E. Olalla, E. Bustos

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 152 KB

english, 2001

16

Explicitly correlated SCF study of small hydrides

Donald D. Shillady, John Craig, Sarah Rutan

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 125 KB

english, 2001

17

Theoretical study of the vertical electron excitation of linear carbon clusters C3, C5, and C7

M. G. Giuffreda, M. S. Deleuze, J.-P. François, A. B. Trofimov

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 204 KB

english, 2001

18

Quantum coherent control of Coulomb enhancement by two-color pulseshaping

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 155 KB

english, 2001

19

On prolate spheroidal wave functions for signal processing

B. Larsson, T. Levitina, E. J. Brändas

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 140 KB

english, 2001

20

Relativistic effects in the optical response of HgSe by time-dependent density functionals theory

P. L. de Boeij, F. Kootstra, J. G. Snijders

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 124 KB

english, 2001

21

Imposing bounds on the high-order reduced density matrices elements

C. Valdemoro, D. R. Alcoba, L. M. Tel, E. Pérez-Romero

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 148 KB

english, 2001

22

meta and para substitution effects on the electronic state energies and ring-expansion reactivities of phenylnitrenes

William T. G. Johnson, Michael B. Sullivan, Christopher J. Cramer

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 265 KB

english, 2001

23

Quantal density functional theory of excited states: Application to an exactly solvable model

Marlina Slamet, Viraht Sahni

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 250 KB

english, 2001

24

A fresh look at the computation of spherically averaged electron momentum densities for wave functions built from Gaussian-type functions

Ajit J. Thakkar, Bhawani S. Sharma

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 105 KB

english, 2001

25

Hamiltonian factorization on the quantum phase space

J. D. Morales-Guzmán, J. Morales, J. J. Peña

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 93 KB

english, 2001

26

Surface segregation in bimetallic nanoclusters: Geometric and thermodynamic effects

Daniela S. Mainardi, Perla B. Balbuena

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 392 KB

english, 2001

27

Substituent effects on the physical properties and pKa of phenol

Kevin C. Gross, Paul G. Seybold

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 174 KB

english, 2001

28

Symmetry and degeneracy in density functional theory

Jacob Katriel, Federico Zahariev, Kieron Burke

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 93 KB

english, 2001

29

Theory of electronically nonadiabatic reactions: Rotational, Coriolis, spin–orbit couplings and the hyperquantization algorithm

V. Aquilanti, S. Cavalli, D. De Fazio, A. Volpi

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 252 KB

english, 2001

30

Electronic density-matrix algorithm for nonadiabatic couplings in molecular dynamics simulations

M. Tommasini, V. Chernyak, S. Mukamel

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 213 KB

english, 2001

31

The one-particle Green function—Revisited

Peter Winkler, Song-Tao Dai

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 130 KB

english, 2001

32

Anomalous energy losses for light projectiles traversing a polyvinylformyl resin

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 228 KB

english, 2001

33

Three conformers observed and characterized in 1-hexyne

Karissa Atticks, Robert K. Bohn, H. Harvey Michels

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 264 KB

english, 2001

34

Vacancy interactions in cluster expansion formalism

David Fuks, Simon Dorfman

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 104 KB

english, 2001

35

Stochastic molecular dynamics in simulations of metalloid impurities in metals

David Fuks, Simon Dorfman, Kleber C. Mundim, Donald E. Ellis

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 543 KB

english, 2001

36

Quantization of the ab initio nonadiabatic coupling matrix: The C2H molecule as a case study

Michael Baer, Alexander M. Mebel

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 199 KB

english, 2001

37

Role of initial orbital alignment in H++K(4p) collisions at low energies

Bidhan C. Saha, Anil Kumar

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 175 KB

english, 2001

38

Reduced density matrices—Then and now

A. John Coleman

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 125 KB

english, 2001

39

Theoretical study on the electronic structure and properties of synthetic MoFe3S3 compounds

K. K. Stavrev, S. Urahata, T. Herz, J. Han, D. Coucouvanis

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 339 KB

english, 2001

40

SCMEH-MO calculations on Cr2 and Mo2 molecules

Edward A. Boudreaux, Eric Baxter

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 88 KB

english, 2001

41

Properties of atoms in crystals: Dielectric polarization

Richard F. W. Bader, Chérif F. Matta

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 460 KB

english, 2001

42

Can an independent-electron model be exact for an N-electron system?

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 116 KB

english, 2001

43

Quantum criticality at the large-dimensional limit: Three-body Coulomb systems

Qicun Shi, Sabre Kais

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 211 KB

english, 2001

44

Electron propagator calculations with Kohn–Sham reference states

Y. Shigeta, A. M. Ferreira, V. G. Zakrzewski, J. V. Ortiz

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 144 KB

english, 2001

45

Molecular magnetism via resonating valence bonds for conjugated radicals and selected transition metal complexes

D. J. Klein, N. H. March

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 312 KB

english, 2001

46

List of participants

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 125 KB

english, 2001