Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 15

Results: 40

Representation of the Dirac equation and the variational principle.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3129, doi. 10.1002/qua.21053

By:

Karwowski, J.;
Pestka, G.;
Stanke, M.;
Harris, F. E.

Publication type:

Article

Interplay of relativistic and nuclear effects in few-electron atoms and ions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3178, doi. 10.1002/qua.21066

By:

Sapirstein, J.

Publication type:

Article

Recurrence relations for fully correlated Gaussians with odd powers of interparticle coordinates.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3186, doi. 10.1002/qua.21073

By:

Harris, Frank E.;
Monkhorst, Hendrik J.

Publication type:

Article

Theoretical investigation of the chain length effects on the NMR chemical shifts of oligomers.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3113, doi. 10.1002/qua.21075

By:

d'Antuono, Philippe;
Botek, Edith;
Champagne, Benoît

Publication type:

Article

DFT study of bare and dye-sensitized TiO2 clusters and nanocrystals.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3214, doi. 10.1002/qua.21088

By:

Lundqvist, Maria J.;
Nilsing, Mattias;
Persson, Petter;
Lunell, Sten

Publication type:

Article

Changing an insulating state with Wigner-like correlations into a superconductor with applications to doped fullerides.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3343, doi. 10.1002/qua.21098

By:

Squire, Richard H.;
March, Norman H.

Publication type:

Article

Correct dissociation limit for the exchange-correlation energy and potential.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3167, doi. 10.1002/qua.21100

By:

Gritsenko, Oleg;
Baerends, Evert Jan

Publication type:

Article

The Planck–Benzinger thermal work function in the condensation of water vapor.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3018, doi. 10.1002/qua.21144

By:

Chun, Paul W.

Publication type:

Article

CCSD(T), W1, and other model chemistry predictions for gas-phase deprotonation reactions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3122, doi. 10.1002/qua.21105

By:

Pickard, Frank C.;
Griffith, Daniel R.;
Ferrara, Skylar J.;
Liptak, Matthew D.;
Kirschner, Karl N.;
Shields, George C.

Publication type:

Article

Quantum statistics of charged particles and fingerprints of wigner crystallization in D dimensions.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3032, doi. 10.1002/qua.21145

By:

March, N. H.

Publication type:

Article

Correlated Ab initio electron propagators in the study of molecular wires.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3387, doi. 10.1002/qua.21125

By:

Dolgounitcheva, O.;
Zakrzewski, V. G.;
Sterling, Mark R.;
Kletsov, A.;
Dahnovsky, Yu.;
Ortiz, J. V.

Publication type:

Article

Charge transfer in single- and double-strand DNAs: Theoretical analysis based on molecular orbital method.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3270, doi. 10.1002/qua.21126

By:

Dedachi, Kenichi;
Natsume, Takayuki;
Nakatsu, Taisuke;
Ishikawa, Yasuyuki;
Kurita, Noriyuki

Publication type:

Article

Correlated, relativistic, and basis set limit molecular polarizability calculations to evaluate an augmented effective core potential basis set.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3140, doi. 10.1002/qua.21129

By:

Labello, Nicholas P.;
Ferreira, Antonio M.;
Kurtz, Henry A.

Publication type:

Article

Conformational studies of 3-hexyne.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3364, doi. 10.1002/qua.21137

By:

Churchill, Geoffrey B.;
Wiberg, Kenneth B.;
Bohn, Robert K.;
Michels, H. Harvey

Publication type:

Article

Comparison of hybrid density functional, Hartree–Fock, and GW calculations on NiO.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3383, doi. 10.1002/qua.21136

By:

Patterson, C. H.

Publication type:

Article

Magnetic anisotropy energies of metal–benzene sandwiches.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3208, doi. 10.1002/qua.21139

By:

Mokrousov, Yuriy;
Atodiresei, Nicolae;
Bihlmayer, Gustav;
Blügel, Stefan

Publication type:

Article

Optimization of nonlinear wave function parameters.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3190, doi. 10.1002/qua.21140

By:

Shepard, Ron;
Minkoff, Michael

Publication type:

Article

Structures and G3X energies of C3H3N+ intermediates.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3043, doi. 10.1002/qua.21146

By:

Elkner, Kenneth;
Binning, R. C.;
Bacelo, Daniel E.

Publication type:

Article

Theoretical studies of the effect of pair scattering process on two-gap superconductivity in Eliashberg theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3048, doi. 10.1002/qua.21147

By:

Nagao, Hidemi;
Kawabe, Hiroyuki

Publication type:

Article

Docking stability and electronic structure of azurin–cytochrome c551 complex system.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3071, doi. 10.1002/qua.21148

By:

Sugiyama, Ayumu;
Takamatsu, Yuichiro;
Nishikawa, Keigo;
Nagao, Hidemi;
Nishikawa, Kiyoshi

Publication type:

Article

Theoretical study of the dissociation process by multiphoton absorption in the diatomic molecule.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3079, doi. 10.1002/qua.21149

By:

Sugimori, Kimikazu;
Ito, Tomoya;
Takata, Yusuke;
Ichitani, Kazuhiro;
Nagao, Hidemi;
Nishikawa, Kiyoshi

Publication type:

Article

Quantal density functional theory: Wave function arbitrariness of the noninteracting fermion model.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3087, doi. 10.1002/qua.21150

By:

Sahni, Viraht;
Slamet, Marlina

Publication type:

Article

CASSCF version of density functional theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3325, doi. 10.1002/qua.21151

By:

Nakata, K.;
Ukai, T.;
Yamanaka, S.;
Takada, T.;
Yamaguchi, K.

Publication type:

Article

Molecular dynamics simulations of polarizable DNA in crystal environment.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3260, doi. 10.1002/qua.21152

By:

Babin, Volodymyr;
Baucom, Jason;
Darden, Thomas A.;
Sagui, Celeste

Publication type:

Article

Lie algebraic method applied to a pulsed anharmonic oscillator.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3160, doi. 10.1002/qua.21153

By:

Récamier, J.;
Gorayeb, M.;
Mochán, W. L.;
Paz, J. L.

Publication type:

Article

Application of electronic structure and transition state theory: Reaction of hydrogen with silicon radicals.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3149, doi. 10.1002/qua.21154

By:

Crosby, Lonnie D.;
Kurtz, Henry A.

Publication type:

Article

Density matrix calculations of gaseous and adsorbate dynamics in electronically excited molecular systems.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3371, doi. 10.1002/qua.21162

By:

Micha, David A.

Publication type:

Article

Quantum defect as a powerful tool for studying Rydberg transition energies with density functional theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3235, doi. 10.1002/qua.21163

By:

Van Faassen, M.

Publication type:

Article

Multireference density functional theory with orbital-dependent correlation corrections.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3312, doi. 10.1002/qua.21164

By:

Yamanaka, Shusuke;
Nakata, Kazuto;
Ukai, Takeshi;
Takada, Toshikazu;
Yamaguchi, Kizashi

Publication type:

Article

DFT study of the electronic properties of DNA–DNA and PNA–DNA double strands.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3278, doi. 10.1002/qua.21168

By:

Natsume, Takayuki;
Ishikawa, Yasuyuki;
Dedachi, Kenichi;
Tsukamoto, Takayuki;
Kurita, Noriyuki

Publication type:

Article

Decoherence of a Greenberger–Horne–Zeilinger state in a five-qubit NMR quantum computer.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3108, doi. 10.1002/qua.21172

By:

Kawamura, Minaru;
Morimoto, Takuji;
Mori, Yoshiyuki;
Sawae, Ryuichi;
Takarabe, Kenichi;
Manmoto, Yoshinori

Publication type:

Article

Orbital-dependent representation of the correlation energy functional: Properties of second-order Kohn–Sham perturbation expansion.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3242, doi. 10.1002/qua.21174

By:

Engel, E.;
Jiang, H.

Publication type:

Article

Open system dynamics approach to polyatomic molecules: Excitons in chromophore complexes.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3056, doi. 10.1002/qua.21181

By:

May, Volkhard

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3001, doi. 10.1002/qua.21184

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3002, doi. 10.1002/qua.21185
Publication type:: Article

Density functional theory studies of quantum transport in molecular systems.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3334, doi. 10.1002/qua.21197

By:

Meunier, Vincent;
Lu, Wenchang;
Sumpter, Bobby G.;
Bernholc, Jerry

Publication type:

Article

New perspectives on unitary coupled-cluster theory.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3393, doi. 10.1002/qua.21198

By:

Taube, Andrew G.;
Bartlett, Rodney J.

Publication type:

Article

Theory of chemical bonds in metalloenzymes V: Hybrid-DFT studies of the inorganic [8Fe–7S] core.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3288, doi. 10.1002/qua.21201

By:

Shoji, M.;
Koizumi, K.;
Kitagawa, Y.;
Yamanaka, S.;
Okumura, M.;
Yamaguchi, K.;
Ohki, Y.;
Sunada, Y.;
Honda, M.;
Tatsumi, K.

Publication type:

Article

Resonating broken-symmetry approach to biradicals and polyradicals.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3303, doi. 10.1002/qua.21203

By:

Takeda, R.;
Yamanaka, S.;
Yamaguchi, K.

Publication type:

Article

Investigation of polyethylene helical conformations: Theoretical study by vibrational Raman optical activity.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 15, p. 3097, doi. 10.1002/qua.21054

By:

Liégeois, Vincent;
Quinet, Olivier;
Champagne, Benoît

Publication type:

Article