Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 24

Results: 27

A material design on new sodium ion conductor for sodium-sulfur battery. I. NaAlO(CN)2 and NaxAl1-x/3(CN)3 perovskite.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3777, doi. 10.1002/qua.24217

By:

Onishi, Taku

Publication type:

Article

Constructing protein nano-fiber and estimation of the electronic state around metal ions.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3750, doi. 10.1002/qua.24206

By:

Komatsu, Yu;
Fukuda, Masaki;
Yamada, Hironao;
Kawamoto, Shuhei;
Miyakawa, Takeshi;
Morikawa, Ryota;
Takasu, Masako;
Yokojima, Satoshi;
Akanuma, Satoshi;
Yamagishi, Akihiko

Publication type:

Article

Theoretical calculation of the zero-temperature isotherm and phase stability of silver up to 2 Gbar using the linear combinations of gaussian type orbitals method.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3822, doi. 10.1002/qua.24239

By:

Boettger, Jonathan C.

Publication type:

Article

Realization of population inversion under nonadiabatic conditions induced by the coupling between vibrational modes via Raman fields.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3739, doi. 10.1002/qua.24198

By:

Patel, Vishesha;
Malinovskaya, Svetlana A.

Publication type:

Article

Laplacian-based models for the exchange energy.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3796, doi. 10.1002/qua.24230

By:

Cancio, A. C.;
Wagner, Chris E.;
Wood, Shaun A.

Publication type:

Article

Spin hamiltonian models for artificial and native water splitting systems revealed by hybrid DFT calculations. Oxygen activation by high-valent Mn and Ru ions.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3849, doi. 10.1002/qua.24270

By:

Yamaguchi, K.;
Yamanaka, S.;
Isobe, H.;
Tanaka, K.;
Ueyama, N.

Publication type:

Article

Optical properties of host material for phosphor computational modeling.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3889, doi. 10.1002/qua.24292

By:

Yao, Ge;
Berry, Mary T.;
May, P. Stanley;
Kilin, Dmitri S.

Publication type:

Article

Inside Cover, Volume 112, Issue 24.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. iii, doi. 10.1002/qua.24359
Publication type:: Article

Theoretical estimation of the acidities of alcohols and azoles in gas phase, DMSO, and water.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3769, doi. 10.1002/qua.24216

By:

Seybold, Paul G.;
Kreye, W. C.

Publication type:

Article

Unified treatment of exactly solvable quantum potentials with confluent hypergeometric eigenfunctions: Generalized potentials.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3815, doi. 10.1002/qua.24238

By:

Peña, J. J.;
Morales, J.;
García‐Martínez, J.;
García‐Ravelo, J.

Publication type:

Article

Density functional theory and ab initio study on the reaction mechanisms of the homogeneous, unimolecular elimination kinetics of selected 1-chloroalkenes in the gas phase.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3729, doi. 10.1002/qua.24175

By:

Mora, Jose R.;
Lezama, Jesus;
Berroteran, Neydher;
Cordova, Tania;
Chuchani, Gabriel

Publication type:

Article

Computational modeling of wet TiO2 (001) anatase surfaces functionalized by transition metal doping.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3867, doi. 10.1002/qua.24289

By:

Zhang, Yuchi;
Kilin, Dmitri S.

Publication type:

Article

Molecular dynamics approach to sodium-water reaction compensating macroscopic heat and mass flow dynamics for LMFBR safety.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3829, doi. 10.1002/qua.24240

By:

Fukushima, Kimichika;
Ugawa, Yukio;
Endo, Hiroshi;
Shindo, Yoshihisa;
Tatewaki, Isao;
Haga, Kazuo;
Inoue, Masaaki

Publication type:

Article

Computational simulation of the p-n doped silicon quantum dot.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3879, doi. 10.1002/qua.24291

By:

Chen, Jiangchao;
Schmitz, Andrew;
Kilin, Dmitri S.

Publication type:

Article

Computing redox potentials for dyes used in p-type dye-sensitized solar cells.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3763, doi. 10.1002/qua.24215

By:

Anne, Frédéric B.;
Galland, Nicolas;
Jacquemin, Denis

Publication type:

Article

Molecular determinants for ligand binding at serotonin 5-HT2A and 5-HT2C GPCRs: Experimental affinity results analyzed by molecular modeling and ligand docking studies.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3807, doi. 10.1002/qua.24237

By:

Córdova‐Sintjago, Tania;
Sakhuja, Rajeev;
Kondabolu, Krishnakanth;
Canal, Clinton E.;
Booth, Raymond G.

Publication type:

Article

Molecular dynamics study of gramicidin a in lipid bilayer: Structure and lateral pressure profile.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3834, doi. 10.1002/qua.24248

By:

Saito, Hiroaki;
Iwayama, Masashi;
Takagi, Hiroyuki;
Nishimura, Megumi;
Miyakawa, Takeshi;
Kawaguchi, Kazutomo;
Takasu, Masako;
Mizukami, Taku;
Nagao, Hidemi

Publication type:

Article

Algebra of physical space and the geometric spacetime solution of Dirac's equation.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3722, doi. 10.1002/qua.24156

By:

Ritchie, Burke;
Weatherford, Charles A.

Publication type:

Article

Anatase (100) thin film surface computational model for photoelectrochemical cell.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3874, doi. 10.1002/qua.24290

By:

Jensen, Stephanie;
Kilin, Dmitri

Publication type:

Article

Special Issue: 2012 Sanibel Symposium.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3721, doi. 10.1002/qua.24346

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

Geometric single-qubit gates for an electron spin in a quantum dot.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3744, doi. 10.1002/qua.24202

By:

Malinovsky, Vladimir S.;
Rudin, Sergey

Publication type:

Article

Electron detachment energies of aqueous and cluster halide anions from electron propagator calculations with the polarizable continuum model.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3840, doi. 10.1002/qua.24254

By:

Dolgounitcheva, Olga;
Zakrzewski, Viatcheslav G.;
Ortiz, Joseph Vincent

Publication type:

Article

Beyond the thermal set point: Significance of the compensatory temperatures of water vapor condensation in biological interactions.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3782, doi. 10.1002/qua.24218

By:

Chun, Paul W.

Publication type:

Article

Molecular dynamics analyses of the dissociation process of ADP from Hsp90.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3791, doi. 10.1002/qua.24229

By:

Kawaguchi, Kazutomo;
Takagi, Hiroyuki;
Iwayama, Masashi;
Nishimura, Megumi;
Miyakawa, Takeshi;
Saito, Hiroaki;
Takasu, Masako;
Nagao, Hidemi

Publication type:

Article

Sequential hydrogen dissociation from a charged Pt13H24 cluster modeled by ab initio molecular dynamics.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3896, doi. 10.1002/qua.24301

By:

Meng, Qingguo;
May, P. Stanley;
Berry, Mary T.;
Kilin, Dmitri

Publication type:

Article

Density functional studies of the structural variety of the Cu2S2 core of the CuA site.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. 3756, doi. 10.1002/qua.24214

By:

Takano, Yu;
Okuyama, Orio;
Shigeta, Yasuteru;
Nakamura, Haruki

Publication type:

Article

Cover Image, Volume 112, Issue 24.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 24, p. i, doi. 10.1002/qua.24349
Publication type:: Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 24

A material design on new sodium ion conductor for sodium-sulfur battery. I. NaAlO(CN)<sub>2</sub> and Na<sub>x</sub>Al<sub>1-x/3</sub>(CN)<sub>3</sub> perovskite.

Constructing protein nano-fiber and estimation of the electronic state around metal ions.

Theoretical calculation of the zero-temperature isotherm and phase stability of silver up to 2 Gbar using the linear combinations of gaussian type orbitals method.

Realization of population inversion under nonadiabatic conditions induced by the coupling between vibrational modes via Raman fields.

Laplacian-based models for the exchange energy.

Spin hamiltonian models for artificial and native water splitting systems revealed by hybrid DFT calculations. Oxygen activation by high-valent Mn and Ru ions.

Optical properties of host material for phosphor computational modeling.

Inside Cover, Volume 112, Issue 24.

Theoretical estimation of the acidities of alcohols and azoles in gas phase, DMSO, and water.

Unified treatment of exactly solvable quantum potentials with confluent hypergeometric eigenfunctions: Generalized potentials.

Density functional theory and ab initio study on the reaction mechanisms of the homogeneous, unimolecular elimination kinetics of selected 1-chloroalkenes in the gas phase.

Computational modeling of wet TiO<sub>2</sub> (001) anatase surfaces functionalized by transition metal doping.

Molecular dynamics approach to sodium-water reaction compensating macroscopic heat and mass flow dynamics for LMFBR safety.

Computational simulation of the p-n doped silicon quantum dot.

Computing redox potentials for dyes used in p-type dye-sensitized solar cells.

Molecular determinants for ligand binding at serotonin 5-HT<sub>2A</sub> and 5-HT<sub>2C</sub> GPCRs: Experimental affinity results analyzed by molecular modeling and ligand docking studies.

Molecular dynamics study of gramicidin a in lipid bilayer: Structure and lateral pressure profile.

Algebra of physical space and the geometric spacetime solution of Dirac's equation.

Anatase (100) thin film surface computational model for photoelectrochemical cell.

Special Issue: 2012 Sanibel Symposium.

Geometric single-qubit gates for an electron spin in a quantum dot.

Electron detachment energies of aqueous and cluster halide anions from electron propagator calculations with the polarizable continuum model.

Beyond the thermal set point: Significance of the compensatory temperatures of water vapor condensation in biological interactions.

Molecular dynamics analyses of the dissociation process of ADP from Hsp90.

Sequential hydrogen dissociation from a charged Pt<sub>13</sub>H<sub>24</sub> cluster modeled by ab initio molecular dynamics.

Density functional studies of the structural variety of the Cu<sub>2</sub>S<sub>2</sub> core of the Cu<sub>A</sub> site.

Cover Image, Volume 112, Issue 24.