Works matching IS 00207608 AND DT 2005 AND VI 105 AND IP 6

Results: 44

Elongation method at restricted open-shell Hartree–Fock level of theory.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 875, doi. 10.1002/qua.20684

By:

Korchowiec, Jacek;
Gu, Feng Long;
Aoki, Yuriko

Publication type:

Article

Use of empirical correction terms in calculating ionization constants.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 866, doi. 10.1002/qua.20683

By:

Ulander, Johan;
Broo, Anders

Publication type:

Article

An efficient, renormalized self-energy for calculating the electron binding energies of closed-shell molecules and anions.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 803, doi. 10.1002/qua.20664

By:

Ortiz, J. V.

Publication type:

Article

Recurrence relations for matrix elements of few-body correlated wave functions.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 857, doi. 10.1002/qua.20682

By:

Harris, Frank E.

Publication type:

Article

Search for the ground states of Ising spin clusters by using the genetic algorithms.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 645, doi. 10.1002/qua.20665

By:

Oda, Akifumi;
Nagao, Hidemi;
Kitagawa, Yasutaka;
Shigeta, Yasuteru;
Shoji, Mitsuo;
Nitta, Hiroya;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Nonlinear response of a deformed oscillator.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 794, doi. 10.1002/qua.20663

By:

Récamier, J.;
Mochán, W. L.;
Maytorena, J.

Publication type:

Article

Application of the transfer Hamiltonian formalism to high-energy model systems.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 914, doi. 10.1002/qua.20685

By:

McClellan, Joshua J.;
Hughes, Thomas F.;
Bartlett, Rodney J.

Publication type:

Article

Comparison of density functional theory predictions of gas-phase deprotonation data<FNR></FNR><FN>This article contains supplementary material available via the Internet at <URL>http://www.interscience.wiley.com/jpages/0020-7608/suppmat.</URL> </FN>.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 580, doi. 10.1002/qua.20686

By:

Liptak, Matthew D.;
Shields, George C.

Publication type:

Article

Exactly solvable combined potentials and their isospectral partners from SUSY.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 731, doi. 10.1002/qua.20687

By:

Peña, J. J.;
Romero‐Romo, M. A.;
Morales, J.;
López‐Bonilla, J. L.

Publication type:

Article

Generalized expressions for resonant excitation transfer and retarded dispersion energy shifts obtained using multipolar quantum electrodynamics.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 762, doi. 10.1002/qua.20699

By:

Salam, A.

Publication type:

Article

Experimental investigation of decoherence in maximally entangled mixed states.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 750, doi. 10.1002/qua.20658

By:

Kawamura, Minaru;
Morimoto, Takuji;
Kumaya, Takashi;
Sawae, Ryuichi;
Takarabe, Kenichi;
Manmoto, Yoshinori

Publication type:

Article

In memory of Carl Moser.

Published in:

2005

By:

André, Jean‐Marie

Publication type:

Obituary

Relativistic density functional theory posed in terms of difference equations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 701, doi. 10.1002/qua.20655

By:

March, N. H.

Publication type:

Article

Comments on computational chemistry: From diatomic molecules to large biochemical systems.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 709, doi. 10.1002/qua.20656

By:

Clementi, Enrico;
Corongiu, Giorgina

Publication type:

Article

Convergence radii of five intermolecular perturbation theories applied to the interaction between two hydrogen atoms.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 781, doi. 10.1002/qua.20662

By:

Adams, William H.

Publication type:

Article

Relativistic LCGTO-FF calculations of quantum-size effects in plutonium films.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 564, doi. 10.1002/qua.20650

By:

Boettger, Jonathan C.;
Ray, Asok K.

Publication type:

Article

Quantum circuits for an effective pure state in NMR quantum computer.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 758, doi. 10.1002/qua.20659

By:

Mori, Yoshiyuki;
Sawae, Ryuichi;
Kawamura, Minaru;
Sakata, Toshio;
Takarabe, Kenichi

Publication type:

Article

Theoretical elastic properties of single-walled carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 767, doi. 10.1002/qua.20660

By:

Alford, J. T.;
Landis, B. A.;
Mintmire, J. W.

Publication type:

Article

Simulations of metal nanowires.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 772, doi. 10.1002/qua.20661

By:

Elizondo, S. L.;
Mintmire, J. W.

Publication type:

Article

Theoretical modeling of the peroxide stretch in H2O2, F2O2, and Fe2O4.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 740, doi. 10.1002/qua.20657

By:

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

Publication type:

Article

Theoretical studies on effective interactions in two-band system.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 571, doi. 10.1002/qua.20737

By:

Nagao, Hidemi;
Kawabe, Hiroyuki

Publication type:

Article

Quantum spin correction scheme for ab initio spin-unrestricted solutions: Multiple bonds case.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 605, doi. 10.1002/qua.20738

By:

Yamanaka, Shusuke;
Takeda, Ryo;
Shoji, Mitsuo;
Kitagawa, Yasutaka;
Honda, Hiroaki;
Yamaguchi, Kizashi

Publication type:

Article

Possibilities of molecule-based spintoronics of DNA wires, sheets, and related materials.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 655, doi. 10.1002/qua.20739

By:

Kawakami, Takashi;
Taniguchi, Takeshi;
Hamamoto, Tomohiro;
Kitagawa, Yasutaka;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Spin-density functional theory: Some open problems and application to inhomogeneous Heisenberg models.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 679, doi. 10.1002/qua.20740

By:

Capelle, K.;
Líbero, Valter L.

Publication type:

Article

Exploring protein energy landscapes with hierarchical clustering.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 826, doi. 10.1002/qua.20741

By:

Gront, Dominik;
Hansmann, Ulrich H. E.;
Kolinski, Andrzej

Publication type:

Article

Quantum phase transitions and superconductivity: Proposal for the phase diagram of alkali-doped fullerides and by universality HTSC including Wigner solids.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 883, doi. 10.1002/qua.20742

By:

Squire, Richard H.;
March, Norman H.

Publication type:

Article

Interaction-induced magnetic field asymmetry of nonlinear mesoscopic electrical transport.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 906, doi. 10.1002/qua.20743

By:

Büttiker, Markus;
Sánchez, David

Publication type:

Article

Alternative formulation of the matrix elements in MP2-R12 theory.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 929, doi. 10.1002/qua.20744

By:

Kedžuch, Stanislav;
Milko, Matúš;
Noga, Jozef

Publication type:

Article

Table-CI with macroconfiguration approach for describing electronic states of molecules in intense radiation fields.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 921, doi. 10.1002/qua.20769

By:

Khait, Yuriy G.;
Hoffmann, Mark R.

Publication type:

Article

NLO response of polymethineimine and polymethineimine/polyacetylene conformers: Assessment of electron correlation effects.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 553, doi. 10.1002/qua.20649

By:

Jacquemin, Denis;
Perpète, Eric A.;
André, Jean‐Marie

Publication type:

Article

Theoretical study of multiphoton processes in diatomic molecules.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 596, doi. 10.1002/qua.20781

By:

Sugimori, Kimikazu;
Ito, Tomoya;
Nagao, Hidemi;
Nishikawa, Kiyoshi

Publication type:

Article

Electronic structure of the active site with two configurations of azurin.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 588, doi. 10.1002/qua.20783

By:

Sugiyama, Ayumu;
Sugimori, Kimikazu;
Shuku, Tomofumi;
Nakamura, Taichi;
Saito, Hiroaki;
Nagao, Hidemi;
Kawabe, Hiroyuki;
Nishikawa, Kiyoshi

Publication type:

Article

Quantum study of the structure of the active site of methylamine dehydrogenase.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 937, doi. 10.1002/qua.20726

By:

Pierdominici‐Sottile, Gustavo;
Echave, Julián;
Palma, Juliana

Publication type:

Article

Chemical bonding, less screening, and Hund's rule revisited.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 687, doi. 10.1002/qua.20784

By:

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

Publication type:

Article

Structural connotations of bioactivity in a series of organophosphinates.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 809, doi. 10.1002/qua.20770

By:

King, James W.;
Molnar, Stephen P.

Publication type:

Article

Recursive generation of natural orbitals in a truncated orbital space.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 672, doi. 10.1002/qua.20654

By:

Li, Xiangzhu;
Paldus, Josef

Publication type:

Article

HF–HL method: Combination of Hartree–Fock and Heitler–London approximations.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 831, doi. 10.1002/qua.20782

By:

Corongiu, Giorgina

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 533, doi. 10.1002/qua.20799

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

List of participants.

Published in:: International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 535, doi. 10.1002/qua.20800
Publication type:: Article

Quantum dynamics in high-spin molecules, spin dendrimers, and spin lattices.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 615, doi. 10.1002/qua.20801

By:

Takahata, Masahiro;
Shoji, Mitsuo;
Nitta, Hiroya;
Takeda, Ryo;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Nakano, Masayoshi;
Yamaguchi, Kizashi

Publication type:

Article

Correlation and spin polarization in quantum dots: Local spin density functional theory revisited.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 817, doi. 10.1002/qua.20802

By:

Borgh, M.;
Toreblad, M.;
Koskinen, M.;
Manninen, M.;
Åberg, S.;
Reimann, S. M.

Publication type:

Article

Evaluation of electric field within pores of aluminophosphate sieves<FNR></FNR><FN>The contribution is dedicated to Dr. Enrico Clementi who pioneered high-level quantum mechanical calculations on large systems. </FN>.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 839, doi. 10.1002/qua.20803

By:

Larin, A. V.;
Hansenne, C.;
Trubnikov, D. N.;
Vercauteren, D. P.

Publication type:

Article

Theory of chemical bonds in metalloenzymes II: Hybrid-DFT studies in iron–sulfur clusters.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 628, doi. 10.1002/qua.20804

By:

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

Publication type:

Article

Pyridine adsorbed on H-Faujasite zeolite: Electrostatic effect of the infinite crystal lattice calculated from a point charge representation.

Published in:

International Journal of Quantum Chemistry, 2005, v. 105, n. 6, p. 898, doi. 10.1002/qua.20805

By:

Injan, Natcha;
Pannorad, Narong;
Probst, Michael;
Limtrakul, Jumras

Publication type:

Article