Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 1

Results: 36

Theoretical studies of Au m and PtAu n clusters and their N2 and O2 adsorption complexes.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 65, doi. 10.1002/qua.23200

By:

Chen, Ya Kun;
Tian, Wei Quan;
Wang, Yan Alexander

Publication type:

Article

Solvation effect on the structural change of a globular protein: A molecular dynamics study.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 344, doi. 10.1002/qua.23251

By:

Mizukami, Taku;
Saito, Hiroaki;
Kawamoto, Shuhei;
Miyakawa, Takeshi;
Iwayama, Masashi;
Takasu, Masako;
Nagao, Hidemi

Publication type:

Article

Exactly solvable schrödinger equation for a class of multiparameter exponential-type potentials.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 195, doi. 10.1002/qua.23204

By:

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

Publication type:

Article

The classical-map hyper-netted-chain (CHNC) method and associated novel density-functional techniques for warm dense matter.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 53, doi. 10.1002/qua.23170

By:

Dharma‐Wardana, M. W. C.

Publication type:

Article

Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the OO bond formation of water splitting reaction.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 121, doi. 10.1002/qua.23255

By:

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

Publication type:

Article

Phase transitions driven by quasiparticle interactions. II.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 89, doi. 10.1002/qua.23152

By:

March, Norman H.;
Squire, Richard H.

Publication type:

Article

Ab initio path integral simulation of AgOH(H2O).

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 136, doi. 10.1002/qua.23174

By:

Koizumi, Akihito;
Suzuki, Kimichi;
Shiga, Motoyuki;
Tachikawa, Masanori

Publication type:

Article

DFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 78, doi. 10.1002/qua.23145

By:

Mora, Jose R.;
Marquez, David J.;
Marquez, Edgar;
Loroño, Marcos;
Cordova, Tania;
Chuchani, Gabriel

Publication type:

Article

List of Contributors.

Published in:: International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 2, doi. 10.1002/qua.23259
Publication type:: Article

Tunable coulomb blockade and giant coulomb blockade magnetoresistance in a double quantum dot system.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 28, doi. 10.1002/qua.23196

By:

Zhang, X.‐G.;
Xiang, T.

Publication type:

Article

General solution of the coulomb-dirac problem: calculation of a divergence-free lamb shift.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 5, doi. 10.1002/qua.23093

By:

Ritchie, Burke

Publication type:

Article

Structure and reactivity of the mixed-valence CaMn4O5(H2O)4 and CaMn4O4(OH)(H2O)4 clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 321, doi. 10.1002/qua.23261

By:

Yamanaka, S.;
Saito, T.;
Kanda, K.;
Isobe, H.;
Umena, Y.;
Kawakami, K.;
Shen, J.‐R.;
Kamiya, N.;
Okumura, M.;
Nakamura, H.;
Yamaguchi, K.

Publication type:

Article

A theoretical study on hydrogen transport mechanism in SrTio3 perovskite.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 201, doi. 10.1002/qua.23203

By:

Onishi, Taku;
Helgaker, Trygve

Publication type:

Article

Competition between ordering, twinning, and segregation in binary magnetic 3d-5d nanoparticles: A supercomputing perspective.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 277, doi. 10.1002/qua.23254

By:

Gruner, Markus E.;
Entel, Peter

Publication type:

Article

Electronic structures of the Cu2S2 core of the CuA site in cytochrome c oxidase and nitrous oxide reductase.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 208, doi. 10.1002/qua.23191

By:

Takano, Yu;
Shigeta, Yasuteru;
Koizumi, Kenichi;
Nakamura, Haruki

Publication type:

Article

Bonding and electronic properties of ice at high pressure.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 314, doi. 10.1002/qua.23247

By:

Militzer, B.

Publication type:

Article

Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn4O5 cluster of PSII refined to 1.9 Å X-ray resolution.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 253, doi. 10.1002/qua.23218

By:

Saito, T.;
Yamanaka, S.;
Kanda, K.;
Isobe, H.;
Takano, Y.;
Shigeta, Y.;
Umena, Y.;
Kawakami, K.;
Shen, J.‐R.;
Kamiya, N.;
Okumura, M.;
Shoji, M.;
Yoshioka, Y.;
Yamaguchi, K.

Publication type:

Article

An algebraic approach to the collinear collision N2 + N2 in the semiclassical approximation.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 16, doi. 10.1002/qua.23144

By:

Santiago, R. D.;
Álvarez‐Bajo, O.;
Arias, J. M.;
Gómez‐Camacho, J.;
Lemus, R.

Publication type:

Article

Introduction.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 1, doi. 10.1002/qua.23258

By:

Öhrn, N. Y.;
Sabin, J. R.

Publication type:

Article

Cell-penetrating peptide induces various deformations of lipid bilayer membrane: Inverted micelle, double bilayer, and transmembrane.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 178, doi. 10.1002/qua.23177

By:

Kawamoto, Shuhei;
Miyakawa, Takeshi;
Takasu, Masako;
Morikawa, Ryota;
Oda, Tatsuki;
Saito, Hiroaki;
Futaki, Shiroh;
Nagao, Hidemi

Publication type:

Article

Molecular conductance in relation to inverse transport theory and to chemical bond order.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 99, doi. 10.1002/qua.23159

By:

Klein, D. J.;
March, N. H.

Publication type:

Article

Surprises in nonlinear perturbations: Case of a multiple well potential problem.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 171, doi. 10.1002/qua.23199

By:

Dhatt, Sharmistha;
Bhattacharyya, Kamal

Publication type:

Article

Human serotonin 5-HT2C G protein-coupled receptor homology model from the β2 adrenoceptor structure: Ligand docking and mutagenesis studies.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 140, doi. 10.1002/qua.23231

By:

Córdova‐Sintjago, Tania;
Villa, Nancy;
Canal, Clinton;
Booth, Raymond

Publication type:

Article

Wave packet dynamics on multiply-valued potential surfaces: Report on work in progress.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 247, doi. 10.1002/qua.23190

By:

Hall, Benjamin;
Deumens, Erik;
Öhrn, Yngve;
Sabin, John R.

Publication type:

Article

Electronic structure and optical absorbance of doped amorphous silicon slabs.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 300, doi. 10.1002/qua.23228

By:

Ramirez, Jessica J.;
Kilin, Dmitri S.;
Micha, David A.

Publication type:

Article

Counter-ion effects of A- and B-type poly(dG)·Poly(dC) and poly(dA)·Poly(dT) DNA by elongation method.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 230, doi. 10.1002/qua.23230

By:

Xie, Peng;
Liu, Kai;
Gu, Fenglong;
Aoki, Yuriko

Publication type:

Article

Ab initio fragment molecular orbital calculations on specific interactions between aryl hydrocarbon receptor and dioxin.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 289, doi. 10.1002/qua.23212

By:

Miyagi, Satoshi;
Sawamura, Satoshi;
Yoshikawa, Eri;
Dedachi, Kenichi;
Itoh, Satoshi;
Ishihara‐Sugano, Mitsuko;
Kurita, Noriyuki

Publication type:

Article

Molecular dynamics studies of lipid bilayer with gramicidin A: Effects of gramicidin a on membrane structure and hydrophobic match.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 161, doi. 10.1002/qua.23252

By:

Saito, Hiroaki;
Mizukami, Taku;
Kawamoto, Shuhei;
Miyakawa, Takeshi;
Iwayama, Masashi;
Takasu, Masako;
Nagao, Hidemi

Publication type:

Article

Charge competition in halogenated hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 219, doi. 10.1002/qua.23223

By:

Gross, Kevin C.;
Hadad, Christopher M.;
Seybold, Paul G.

Publication type:

Article

Ab initio electron propagator calculations on electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanions.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 184, doi. 10.1002/qua.23216

By:

Dolgounitcheva, Olga;
Zakrzewski, V. G.;
Ortiz, J. V.

Publication type:

Article

Systematic assessment on aqueous p Ka and p Kb of an amino acid base on RISM-SCF-SEDD method: Toward first principles calculations.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 103, doi. 10.1002/qua.23193

By:

Kido, Kentaro;
Sato, Hirofumi;
Sakaki, Shigeyoshi

Publication type:

Article

The benchmark of Gutzwiller density functional theory in hydrogen systems.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 240, doi. 10.1002/qua.23238

By:

Yao, Y. X.;
Wang, C. Z.;
Ho, K. M.

Publication type:

Article

CaCuO2 antiferromagnetism using shallow well added solely to atomic potential for generating O2− basis set of periodic molecular orbitals with consideration of coulomb potential in solid in an LDA.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 44, doi. 10.1002/qua.23146

By:

Fukushima, Kimichika

Publication type:

Article

Outstanding questions in electron-ion energy relaxation, lattice stability, and dielectric function of warm dense matter.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 150, doi. 10.1002/qua.23197

By:

Ng, Andrew

Publication type:

Article

Structure-Dependence of the magnetic moment in small palladium clusters: Surprising results from the M06-L Meta-GGA functional.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 113, doi. 10.1002/qua.23168

By:

Koitz, Ralph;
Soini, Thomas M.;
Genest, Alexander;
Trickey, S. B.;
Rösch, Notker

Publication type:

Article

Development and application of enhanced sampling techniques to simulate the long-time scale dynamics of biomolecular systems.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 1, p. 33, doi. 10.1002/qua.23139

By:

Spiriti, Justin;
Kamberaj, Hiqmet;
Van Der Vaart, Arjan

Publication type:

Article

Works matching IS 00207608 AND DT 2012 AND VI 112 AND IP 1

Theoretical studies of Au<sub> m</sub> and PtAu<sub> n</sub> clusters and their N<sub>2</sub> and O<sub>2</sub> adsorption complexes.

Solvation effect on the structural change of a globular protein: A molecular dynamics study.

Exactly solvable schrödinger equation for a class of multiparameter exponential-type potentials.

The classical-map hyper-netted-chain (CHNC) method and associated novel density-functional techniques for warm dense matter.

Theory of chemical bonds in metalloenzymes. XVII. Symmetry breaking in manganese cluster structures and chameleonic mechanisms for the OO bond formation of water splitting reaction.

Phase transitions driven by quasiparticle interactions. II.

Ab initio path integral simulation of AgOH(H<sub>2</sub>O).

DFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride.

List of Contributors.

Tunable coulomb blockade and giant coulomb blockade magnetoresistance in a double quantum dot system.

General solution of the coulomb-dirac problem: calculation of a divergence-free lamb shift.

Structure and reactivity of the mixed-valence CaMn<sub>4</sub>O<sub>5</sub>(H<sub>2</sub>O)<sub>4</sub> and CaMn<sub>4</sub>O<sub>4</sub>(OH)(H<sub>2</sub>O)<sub>4</sub> clusters at oxygen evolution complex of photosystem II. Hybrid DFT (UB3LYP and UBHandHLYP) calculations

A theoretical study on hydrogen transport mechanism in SrTio<sub>3</sub> perovskite.

Competition between ordering, twinning, and segregation in binary magnetic 3d-5d nanoparticles: A supercomputing perspective.

Electronic structures of the Cu<sub>2</sub>S<sub>2</sub> core of the Cu<sub>A</sub> site in cytochrome c oxidase and nitrous oxide reductase.

Bonding and electronic properties of ice at high pressure.

Possible mechanisms of water splitting reaction based on proton and electron release pathways revealed for CaMn<sub>4</sub>O<sub>5</sub> cluster of PSII refined to 1.9 Å X-ray resolution.

An algebraic approach to the collinear collision N<sub>2</sub> + N<sub>2</sub> in the semiclassical approximation.

Introduction.

Cell-penetrating peptide induces various deformations of lipid bilayer membrane: Inverted micelle, double bilayer, and transmembrane.

Molecular conductance in relation to inverse transport theory and to chemical bond order.

Surprises in nonlinear perturbations: Case of a multiple well potential problem.

Human serotonin 5-HT<sub>2C</sub> G protein-coupled receptor homology model from the β<sub>2</sub> adrenoceptor structure: Ligand docking and mutagenesis studies.

Wave packet dynamics on multiply-valued potential surfaces: Report on work in progress.

Electronic structure and optical absorbance of doped amorphous silicon slabs.

Counter-ion effects of A- and B-type poly(dG)·Poly(dC) and poly(dA)·Poly(dT) DNA by elongation method.

Ab initio fragment molecular orbital calculations on specific interactions between aryl hydrocarbon receptor and dioxin.

Molecular dynamics studies of lipid bilayer with gramicidin A: Effects of gramicidin a on membrane structure and hydrophobic match.

Charge competition in halogenated hydrocarbons.

Ab initio electron propagator calculations on electron detachment energies of nickel phthalocyanine tetrasulfonate tetraanions.

Systematic assessment on aqueous p K<sub>a</sub> and p K<sub>b</sub> of an amino acid base on RISM-SCF-SEDD method: Toward first principles calculations.

The benchmark of Gutzwiller density functional theory in hydrogen systems.

CaCuO<sub>2</sub> antiferromagnetism using shallow well added solely to atomic potential for generating O<sup>2−</sup> basis set of periodic molecular orbitals with consideration of coulomb potential in solid in an LDA.

Outstanding questions in electron-ion energy relaxation, lattice stability, and dielectric function of warm dense matter.

Structure-Dependence of the magnetic moment in small palladium clusters: Surprising results from the M06-L Meta-GGA functional.

Development and application of enhanced sampling techniques to simulate the long-time scale dynamics of biomolecular systems.