Works matching IS 00207608 AND DT 2004 AND VI 100 AND IP 6

Results: 40

Computer simulations of voltage‐gated potassium channel KvAP.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1071, doi. 10.1002/qua.20319

By:

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

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 833, doi. 10.1002/qua.20318

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1179, doi. 10.1002/qua.20299

By:

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

Publication type:

Article

Determination of the absolute configuration of calliactine by quantum chemical calculations.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1104, doi. 10.1002/qua.20298

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1033, doi. 10.1002/qua.20297

By:

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

Publication type:

Article

Application of transfer Hamiltonian quantum mechanics to multi‐scale modeling.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1019, doi. 10.1002/qua.20296

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 907, doi. 10.1002/qua.20288

By:

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

Publication type:

Article

Quantum electronic transport in a configuration interaction basis.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1163, doi. 10.1002/qua.20287

By:

Delaney, P.;
Greer, J. C.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 887, doi. 10.1002/qua.20286

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1047, doi. 10.1002/qua.20259

By:

Toulouse, Julien;
Savin, Andreas;
Flad, Heinz‐Jürgen

Publication type:

Article

Spindle structure of the stress tensor of chemical bond.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 981, doi. 10.1002/qua.20258

By:

Tachibana, Akitomo

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1038, doi. 10.1002/qua.20257

By:

Wallace, Ron

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1114, doi. 10.1002/qua.20256

By:

King, James W.;
Molnar, Stephen P.

Publication type:

Article

Critical angle and energy of DCS surface for e‐argon scattering.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1079, doi. 10.1002/qua.20255

By:

Paikeday, Joseph M.;
Ashley, Brad T.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1170, doi. 10.1002/qua.20254

By:

Boudreaux, E. A.;
Baxter, E.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1153, doi. 10.1002/qua.20253

By:

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

Publication type:

Article

Attosecond localization of electrons in molecules.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 834, doi. 10.1002/qua.20252

By:

Bandrauk, André D.;
Chelkowski, Stephane;
Nguyen, Hong Shon

Publication type:

Article

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.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1065, doi. 10.1002/qua.20251

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1014, doi. 10.1002/qua.20250

By:

Ritchie, Burke;
Weatherford, Charles A.

Publication type:

Article

Electron interaction in weakly confining quantum dot potentials.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1122, doi. 10.1002/qua.20249

By:

Winkler, Peter

Publication type:

Article

Planck–Benzinger thermal work function in biological systems.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 994, doi. 10.1002/qua.20227

By:

Chun, Paul W.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1003, doi. 10.1002/qua.20208

By:

Martín, I.;
Mayor, E.;
Velasco, A. M.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 927, doi. 10.1002/qua.20207

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 918, doi. 10.1002/qua.20206

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1136, doi. 10.1002/qua.20205

By:

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

Publication type:

Article

Brueckner orbitals, Dyson orbitals, and correlation potentials.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1131, doi. 10.1002/qua.20204

By:

Ortiz, J. V.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1092, doi. 10.1002/qua.20171

By:

Squire, Richard H.;
March, Norman H.

Publication type:

Article

New methods for old Coulomb few‐body problems.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1086, doi. 10.1002/qua.20170

By:

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

Publication type:

Article

Applicability criterion for semiclassical Bohmian dynamics.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1057, doi. 10.1002/qua.20169

By:

Garashchuk, Sophya;
Rassolov, Vitaly A.

Publication type:

Article

Theoretical studies on many‐band effects in superconductivity and magnetismDedicated to Professor Kizashi Yamaguchi for his 60th birthday.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 867, doi. 10.1002/qua.20168

By:

Nagao, Hidemi

Publication type:

Article

Wave‐function‐based ab initio correlation treatment for the buckminsterfullerene C60.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 1026, doi. 10.1002/qua.20156

By:

Paulus, Beate

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 973, doi. 10.1002/qua.20155

By:

Porter, L. E.

Publication type:

Article

Conformational studies of benzyl alcohol and benzyl fluoride.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 964, doi. 10.1002/qua.20154

By:

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

Publication type:

Article

Isospectral orthogonal polynomials from the Darboux transforms.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 957, doi. 10.1002/qua.20153

By:

Peña, J. J.;
Morales, J.;
Zamora‐Gallardo, E.;
García‐Ravelo, J.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 943, doi. 10.1002/qua.20152

By:

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

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 937, doi. 10.1002/qua.20151

By:

Nesbet, R. K.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 877, doi. 10.1002/qua.20150

By:

March, N. H.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 858, doi. 10.1002/qua.20149

By:

Sahni, Viraht;
Slamet, Marlina

Publication type:

Article

Spectroscopic constants of H2 using Monte Carlo methods.

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 851, doi. 10.1002/qua.20148

By:

Alexander, S. A.;
Coldwell, R. L.

Publication type:

Article

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

Published in:

International Journal of Quantum Chemistry, 2004, v. 100, n. 6, p. 845, doi. 10.1002/qua.20147

By:

Boettger, Jonathan C.

Publication type:

Article