Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 15

Results: 32

Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3250, doi. 10.1002/qua.21469

By:

Shoji, Mitsuo;
Isobe, Hiroshi;
Takano, Yu;
Kitagawa, Yasutaka;
Yamanaka, Shusuke;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Solvation effect on the interaction between sodium and chloride ions in aqueous solution: An analysis based on the new resonance theory.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3132, doi. 10.1002/qua.21473

By:

Ikeda, Atsushi;
Yokogawa, Daisuke;
Sato, Hirofumi;
Sakaki, Shigeyoshi

Publication type:

Article

Simulated structure and energetics of endohedral complexes of noble gas atoms in buckminsterfullerene.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3061, doi. 10.1002/qua.21476

By:

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

Publication type:

Article

High-order harmonic generation of heteronuclear diatomic molecules in intense ultrashort laser fields: An all-electron TDDFT study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3159, doi. 10.1002/qua.21491

By:

Heslar, John;
Carrera, Juan;
Telnov, Dmitry;
Chu, Shih‐I

Publication type:

Article

Landau–Zener theory for avoided crossings applied to the gallium–silane reactions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3053, doi. 10.1002/qua.21487

By:

Pacheco‐Sánchez, J. H.;
Castillo, S.;
Luna‐García, H.;
Novaro, O.

Publication type:

Article

Two-dimensional wavepacket dynamics with quantum hydrodynamics.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3169, doi. 10.1002/qua.21470

By:

Matsumoto, D.;
Hayashi, K.;
Ida, T.;
Mizuno, M.;
Endo, K.;
Nishikawa, K.

Publication type:

Article

Hybrid density functional study of ligand coordination effects on the magnetic couplings and the dioxygen binding of the models of hemocyanin.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3103, doi. 10.1002/qua.21479

By:

Takano, Yu;
Yamaguchi, Kizashi

Publication type:

Article

Spin-optimized resonating Hartree-Fock configuration interaction.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3219, doi. 10.1002/qua.21495

By:

Takeda, Ryo;
Yamanaka, Shusuke;
Yamaguchi, Kizashi

Publication type:

Article

Truncation of the correlation consistent basis sets: Application to extended systems.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3077, doi. 10.1002/qua.21493

By:

Mintz, Benjamin;
Driskell, Sage;
Shah, Amy;
Wilson, Angela K.

Publication type:

Article

An improved 6-31G basis set for atoms Ga through Kr.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3028, doi. 10.1002/qua.21457

By:

Mitin, Alexander V.;
Merz, Kenneth M.

Publication type:

Article

Spin–orbit interaction with nonlinear wave functions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3191, doi. 10.1002/qua.21496

By:

Brozell, Scott R.;
Shepard, Ron;
Zhang, Zhiyong

Publication type:

Article

Correlated, ab initio electron propagators in the study of molecular wires: Application to a single molecular bridge placed between two model leads.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3228, doi. 10.1002/qua.21502

By:

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

Publication type:

Article

Geometry optimization method based on approximate spin projection and its application to F2, CH2, CH2OO, and active site of urease.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3094, doi. 10.1002/qua.21456

By:

Kitagawa, Yasutaka;
Saito, Toru;
Ito, Masahide;
Nakanishi, Yasuyuki;
Shoji, Mitsuo;
Koizumi, Kenichi;
Yamanaka, Shusuke;
Kawakami, Takashi;
Okumura, Mitsutaka;
Yamaguchi, Kizashi

Publication type:

Article

Linear response formalism for the Douglas–Kroll–Hess approach to the Dirac–Kohn–Sham problem: First- and second-order nuclear displacement derivatives of the energy.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3236, doi. 10.1002/qua.21501

By:

Matveev, Alexei V.;
Nasluzov, Vladimir A.;
Rösch, Notker

Publication type:

Article

An accurate total energy density functional.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 2995, doi. 10.1002/qua.21471

By:

Zhou, Baojing;
Wang, Yan Alexander

Publication type:

Article

Density functional study of manganese dimer.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3178, doi. 10.1002/qua.21441

By:

Yamanaka, Shusuke;
Ukai, Takeshi;
Nakata, Kazuto;
Takeda, Ryo;
Shoji, Mitsuo;
Kawakami, Takashi;
Takada, Toshikazu;
Yamaguchi, Kizashi

Publication type:

Article

Lattice vacancy effects on electron transport in multiterminal graphene nanodevices.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3071, doi. 10.1002/qua.21437

By:

Jayasekera, Thushari;
Mintmire, J. W.

Publication type:

Article

First-principles properties of organic polymer photovoltaic materials.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3120, doi. 10.1002/qua.21443

By:

Jayasekera, T.;
Monigold, M. S.;
Elizondo, S. L.;
Mintmire, J. W.

Publication type:

Article

The changes of magnetic properties of the perovskite-type titanium oxides by the structural distortions: In the case of LaTiO3 and YTiO3.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3089, doi. 10.1002/qua.21444

By:

Onishi, Taku

Publication type:

Article

Aspects of BCS to BEC “Crossover” as illustrated by fulleride superconductivity.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3013, doi. 10.1002/qua.21445

By:

Squire, Richard H.;
March, Norman H.

Publication type:

Article

The search for low energy conformational families of small peptides: Searching for active conformations of small peptides in the absence of a known receptor.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3001, doi. 10.1002/qua.21449

By:

Lexa, Katrina W.;
Alser, Katherine A.;
Salisburg, Amanda M.;
Ellens, Damien J.;
Hernandez, Lorena;
Bono, Sam J.;
Michael, Heather C.;
Derby, Jennifer R.;
Skiba, Jaime G.;
Feldgus, Steven;
Kirschner, Karl N.;
Shields, George C.

Publication type:

Article

Effective error correction method for quantum information processing.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3067, doi. 10.1002/qua.21450

By:

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

Publication type:

Article

First principles electronic structure and band gap pressure coefficient for cadmium-oxide.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 2988, doi. 10.1002/qua.21350

By:

Boettger, Jonathan C.

Publication type:

Article

The idempotent Dirac density matrix as a functional of the diagonal ground-state electron density obtained from diffraction experiments.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3266, doi. 10.1002/qua.21368

By:

March, N. H.

Publication type:

Article

σ-Hole bonding and hydrogen bonding: Competitive interactions.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3046, doi. 10.1002/qua.21419

By:

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

Publication type:

Article

Ab initio QM calculation of the electric field convergence versus atomic basis sets in periodic models of proton-substituted zeolites.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3137, doi. 10.1002/qua.21434

By:

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

Publication type:

Article

The Planck-Benzinger thermal work function: Determining the thermal set point in interacting biological systems.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3272, doi. 10.1002/qua.21436

By:

Chun, Paul W.

Publication type:

Article

Nonlinear wave function expansions: A progress report.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3203, doi. 10.1002/qua.21503

By:

Shepard, Ron;
Minkoff, Michael;
Brozell, Scott R.

Publication type:

Article

Chirped pulse control methods for imaging of biological structure and dynamics.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3151, doi. 10.1002/qua.21513

By:

Malinovskaya, Svetlana

Publication type:

Article

Photoactivated excited states of DNA repair photolyase: Dynamical and semiempircal identification.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3126, doi. 10.1002/qua.21516

By:

Zheng, Xuehe;
Ly, Ngan M.;
Stuchebrukhov, Alexei A.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 2987, doi. 10.1002/qua.21527

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

Exactly solvable Schrödinger equations with a position-dependent mass: Null potential.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 15, p. 3039, doi. 10.1002/qua.21526

By:

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

Publication type:

Article

Works matching IS 00207608 AND DT 2007 AND VI 107 AND IP 15

Theory of chemical bonds in metalloenzymes. IX. Theoretical study on the active site of the ribonucleotide reductase and the related species.

Solvation effect on the interaction between sodium and chloride ions in aqueous solution: An analysis based on the new resonance theory.

Simulated structure and energetics of endohedral complexes of noble gas atoms in buckminsterfullerene.

High-order harmonic generation of heteronuclear diatomic molecules in intense ultrashort laser fields: An all-electron TDDFT study.

Landau–Zener theory for avoided crossings applied to the gallium–silane reactions.

Two-dimensional wavepacket dynamics with quantum hydrodynamics.

Hybrid density functional study of ligand coordination effects on the magnetic couplings and the dioxygen binding of the models of hemocyanin.

Spin-optimized resonating Hartree-Fock configuration interaction.

Truncation of the correlation consistent basis sets: Application to extended systems.

An improved 6-31G basis set for atoms Ga through Kr.

Spin–orbit interaction with nonlinear wave functions.

Correlated, ab initio electron propagators in the study of molecular wires: Application to a single molecular bridge placed between two model leads.

Geometry optimization method based on approximate spin projection and its application to F<sub>2</sub>, CH<sub>2</sub>, CH<sub>2</sub>OO, and active site of urease.

Linear response formalism for the Douglas–Kroll–Hess approach to the Dirac–Kohn–Sham problem: First- and second-order nuclear displacement derivatives of the energy.

An accurate total energy density functional.

Density functional study of manganese dimer.

Lattice vacancy effects on electron transport in multiterminal graphene nanodevices.

First-principles properties of organic polymer photovoltaic materials.

The changes of magnetic properties of the perovskite-type titanium oxides by the structural distortions: In the case of LaTiO<sub>3</sub> and YTiO<sub>3</sub>.

Aspects of BCS to BEC “Crossover” as illustrated by fulleride superconductivity.

The search for low energy conformational families of small peptides: Searching for active conformations of small peptides in the absence of a known receptor.

Effective error correction method for quantum information processing.

First principles electronic structure and band gap pressure coefficient for cadmium-oxide.

The idempotent Dirac density matrix as a functional of the diagonal ground-state electron density obtained from diffraction experiments.

σ-Hole bonding and hydrogen bonding: Competitive interactions.

Ab initio QM calculation of the electric field convergence versus atomic basis sets in periodic models of proton-substituted zeolites.

The Planck-Benzinger thermal work function: Determining the thermal set point in interacting biological systems.

Nonlinear wave function expansions: A progress report.

Chirped pulse control methods for imaging of biological structure and dynamics.

Photoactivated excited states of DNA repair photolyase: Dynamical and semiempircal identification.

Introduction.

Exactly solvable Schrödinger equations with a position-dependent mass: Null potential.