Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 15

Results: 30

Correlation studies in weakly confining quantum dot potentials.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2763, doi. 10.1002/qua.21827

By:

Kimani, Peter;
Jones, Preston;
Winkler, Peter

Publication type:

Article

Analysis of the pKas of aliphatic amines using quantum chemical descriptors.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2849, doi. 10.1002/qua.21809

By:

Seybold, Paul G.

Publication type:

Article

Ab initio modeling of noncontact atomic force microscopy imaging of benzene on Cu(110) surface.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2803, doi. 10.1002/qua.21793

By:

Atodiresei, N.;
Caciuc, V.;
Hölscher, H.;
Blügel, S.

Publication type:

Article

New perspectives on the fundamental theorem of density functional theory.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2756, doi. 10.1002/qua.21826

By:

Pan, Xiao‐Yin;
Sahni, Viraht

Publication type:

Article

Effect of phase-breaking events on electron transport in mesoscopic and nanodevices.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2896, doi. 10.1002/qua.21834

By:

Jayasekera, Thushari;
Pillalamarri, Pavan K.;
Mintmire, J. W.;
Meunier, V.

Publication type:

Article

Simulations of Xe@C60 collisions with graphitic films.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 3010, doi. 10.1002/qua.21836

By:

Albert, Victor V.;
Sabin, John R.;
Harris, Frank E.

Publication type:

Article

Synchronization patterns in spaghetti-like nanoclusters.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2870, doi. 10.1002/qua.21844

By:

Purqon, Acep;
Nagao, Hidemi;
Nishikawa, Kiyoshi

Publication type:

Article

A DFT study of infrared spectrum of sphingomyelin lipid molecule with calcium cation.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2935, doi. 10.1002/qua.21858

By:

Sugimori, K.;
Kawabe, H.;
Nagao, H.;
Nishikawa, K.

Publication type:

Article

Position-dependent mass Schrödinger equations allowing harmonic oscillator (HO) eigenvalues.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2906, doi. 10.1002/qua.21879

By:

Peña, J. J.;
Ovando, G.;
Morales, J.;
GarcÍa‐Ravelo, J.;
Pacheco‐García, C.

Publication type:

Article

First-principles simulations of chiral double-wall carbon nanotubes.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2943, doi. 10.1002/qua.21888

By:

Jayasekera, Thushari;
Landis, B. A.;
Mintmire, J. W.

Publication type:

Article

Simultaneous σ-hole and hydrogen bonding by sulfur- and selenium-containing heterocycles.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2770, doi. 10.1002/qua.21753

By:

Murray, Jane S.;
Lane, Pat;
Politzer, Peter

Publication type:

Article

Using the Rosetta algorithm and selected inter-residue distances to predict protein structure.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2793, doi. 10.1002/qua.21768

By:

Crecca, Christina;
Roitberg, Adrian E.

Publication type:

Article

Using distances between α-carbons to predict protein structure.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2782, doi. 10.1002/qua.21769

By:

Crecca, Christina R.;
Roitberg, Adrian E.

Publication type:

Article

The thermal set point of water vapor and life in the condensed state.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2746, doi. 10.1002/qua.21778

By:

Chun, Paul W.

Publication type:

Article

Preformed pair induced quantum phase transition in fulleride superconductivity.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2819, doi. 10.1002/qua.21799

By:

Squire, Richard H.;
March, Norman H.

Publication type:

Article

Electric quadrupole oscillator strengths of helium.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2813, doi. 10.1002/qua.21805

By:

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

Publication type:

Article

Carbon-donated hydrogen bonding: Electrostatics, frequency shifts, directionality, and bifurcation.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2914, doi. 10.1002/qua.21811

By:

Compaan, Katherine;
Vergenz, Robert;
Von Rague Schleyer, Paul;
Arreguin, Isis

Publication type:

Article

Virtual space reduction in quasi-particle electron propagator calculations: Applications to polycyclic aromatic hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2862, doi. 10.1002/qua.21821

By:

Dolgounitcheva, O.;
Flores‐Moreno, R.;
Zakrzewski, V. G.;
Ortiz, J. V.

Publication type:

Article

N-bands Hubbard models. IV. Comparisons of electron- or hole-doped quaternary oxypictides LaOMPn superconductors with cuprates.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 3016, doi. 10.1002/qua.21840

By:

Yamaguchi, K.;
Yamanaka, S.;
Isobe, H.;
Hagihara, M.;
Yamaki, D.;
Nishihara, M.;
Kitagawa, Y.;
Kawakami, T.;
Okumura, M.

Publication type:

Article

Characterization of optical spectra of interacting systems: Application to oxide-supported metal clusters.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2978, doi. 10.1002/qua.21853

By:

Huix‐Rotllant, Miquel;
Deka, Ajanta;
Matveev, Alexei V.;
Bosko, Sergey I.;
Moskaleva, Lyudmila V.;
Rösch, Notker

Publication type:

Article

A new expansion of the leaky aquifer function.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 3042, doi. 10.1002/qua.21835

By:

Pinchon, Didier;
Hoggan, Philip E.;
Harris, Frank E.

Publication type:

Article

DFT study for the heterojunction effect in the precious metal clusters.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2888, doi. 10.1002/qua.21841

By:

Okumura, Mitsutaka;
Kinoshita, Masahiro;
Yabushita, Hirotaka;
Kitagawa, Yasutaka;
Kawakami, Takashi;
Yamaguchi, Kizashi

Publication type:

Article

Some simple explicit examples of correlated one-electron theory and density matrix functionals.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2837, doi. 10.1002/qua.21842

By:

Weiner, B.

Publication type:

Article

Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2881, doi. 10.1002/qua.21843

By:

Kitagawa, Y.;
Shoji, M.;
Saito, T.;
Nakanishi, Y.;
Koizumi, K.;
Kawakami, T.;
Okumura, M.;
Yamaguchi, K.

Publication type:

Article

Decomposition mechanisms of dinitrotoluene.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2924, doi. 10.1002/qua.21849

By:

Tanaka, Genzo;
Weatherford, Charles

Publication type:

Article

Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron-oxo species.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2950, doi. 10.1002/qua.21868

By:

Shoji, Mitsuo;
Isobe, Hiroshi;
Saito, Toru;
Kitagawa, Yasutaka;
Yamanaka, Shusuke;
Kawakami, Takashi;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

The hybrid-DFT study on bandgap estimation for the perovskite-type titanium oxide of SrTiO3.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2856, doi. 10.1002/qua.21869

By:

Onishi, Taku

Publication type:

Article

Extended Hartree–Fock theory of chemical reactions. VIII. Hydroxylation reactions by P450.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2991, doi. 10.1002/qua.21874

By:

Isobe, Hiroshi;
Nishihara, Satomichi;
Shoji, Mitsuo;
Yamanaka, Shusuke;
Shimada, Jiro;
Hagiwara, Masayuki;
Yamaguchi, Kizashi

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2745, doi. 10.1002/qua.21889

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

Resonating broken symmetry CI approach for ion-radical systems: Comparison with UHF, hybrid-DFT, and CASSCF-DFT.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 15, p. 2966, doi. 10.1002/qua.21891

By:

Nishihara, S.;
Yamanaka, S.;
Ukai, T.;
Nakata, K.;
Kusakabe, K.;
Yonezawa, Y.;
Nakamura, H.;
Takada, T.;
Yamaguchi, K.

Publication type:

Article

Works matching IS 00207608 AND DT 2008 AND VI 108 AND IP 15

Correlation studies in weakly confining quantum dot potentials.

Analysis of the pK<sub>a</sub>s of aliphatic amines using quantum chemical descriptors.

Ab initio modeling of noncontact atomic force microscopy imaging of benzene on Cu(110) surface.

New perspectives on the fundamental theorem of density functional theory.

Effect of phase-breaking events on electron transport in mesoscopic and nanodevices.

Simulations of Xe@C<sub>60</sub> collisions with graphitic films.

Synchronization patterns in spaghetti-like nanoclusters.

A DFT study of infrared spectrum of sphingomyelin lipid molecule with calcium cation.

Position-dependent mass Schrödinger equations allowing harmonic oscillator (HO) eigenvalues.

First-principles simulations of chiral double-wall carbon nanotubes.

Simultaneous σ-hole and hydrogen bonding by sulfur- and selenium-containing heterocycles.

Using the Rosetta algorithm and selected inter-residue distances to predict protein structure.

Using distances between α-carbons to predict protein structure.

The thermal set point of water vapor and life in the condensed state.

Preformed pair induced quantum phase transition in fulleride superconductivity.

Electric quadrupole oscillator strengths of helium.

Carbon-donated hydrogen bonding: Electrostatics, frequency shifts, directionality, and bifurcation.

Virtual space reduction in quasi-particle electron propagator calculations: Applications to polycyclic aromatic hydrocarbons.

N-bands Hubbard models. IV. Comparisons of electron- or hole-doped quaternary oxypictides LaOMPn superconductors with cuprates.

Characterization of optical spectra of interacting systems: Application to oxide-supported metal clusters.

A new expansion of the leaky aquifer function.

DFT study for the heterojunction effect in the precious metal clusters.

Some simple explicit examples of correlated one-electron theory and density matrix functionals.

Theoretical studies on effects of hydrogen bonds attaching to cysteine ligands on 4Fe-4S clusters.

Decomposition mechanisms of dinitrotoluene.

Theory of chemical bonds in metalloenzymes XI: Full geometry optimization and vibration analysis of porphyrin iron-oxo species.

The hybrid-DFT study on bandgap estimation for the perovskite-type titanium oxide of SrTiO<sub>3</sub>.

Extended Hartree–Fock theory of chemical reactions. VIII. Hydroxylation reactions by P450.

Introduction.

Resonating broken symmetry CI approach for ion-radical systems: Comparison with UHF, hybrid-DFT, and CASSCF-DFT.