Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 13

Results: 26

First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ABO2N (A = Ca, Sr, Ba; B = Ta, Nb).

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2260, doi. 10.1002/jcc.20895

By:

Wolff, Holger;
Dronskowski, Richard

Publication type:

Article

Unusual Sb–Sb bonding in high temperature thermoelectric materials.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2134, doi. 10.1002/jcc.20950

By:

Jianxiao Xu;
Kleinke, Holger

Publication type:

Article

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2113, doi. 10.1002/jcc.20975

By:

Pisani, Cesare;
Maschio, Lorenzo;
Casassa, Silvia;
Halo, Migen;
Schütz, Martin;
Usvyat, Denis

Publication type:

Article

Influence of intrinsic defects on the properties of zinc oxide.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2250, doi. 10.1002/jcc.20978

By:

Jug, Karl;
Tikhomirov, Viatcheslav A.

Publication type:

Article

Are Ba11Cd6Sb12 and Sr11Cd6Sb12 Zintl phases or not? A density-functional theory study.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2125, doi. 10.1002/jcc.20983

By:

Sheng-Qing Xia;
Bobev, Svilen

Publication type:

Article

Electron localizability for hexagonal element structures.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2161, doi. 10.1002/jcc.20985

By:

Baranov, A. I.;
Kohout, M.

Publication type:

Article

A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)2.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2220, doi. 10.1002/jcc.20987

By:

Tchougréeff, Anderi L.;
Dronskowski, Richard

Publication type:

Article

Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2144, doi. 10.1002/jcc.20989

By:

Alemany, Pere;
Llunell, Miquel;
Canadell, Enric

Publication type:

Article

Cohesive properties of CeN and LaN from first principles.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2107, doi. 10.1002/jcc.20991

By:

Voloshina, Elena;
Paulus, Beate

Publication type:

Article

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2268, doi. 10.1002/jcc.20993

By:

Zicovich-Wilson, C. M.;
Torres, F. J.;
Pascale, F.;
Valenzano, L.;
Orlando, R.;
Dovesi, R.

Publication type:

Article

Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2295, doi. 10.1002/jcc.20997

By:

Janetzko, Florian;
Bredow, Thomas;
Geudtner, Gerald;
Köster, Andreas M.

Publication type:

Article

Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2187, doi. 10.1002/jcc.21011

By:

Dai, Dadi;
Xiang, Hongjun;
Whangbo, Myung-Hwan

Publication type:

Article

Transition metal dimers as potential molecular magnets: A challenge to computational chemistry.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2210, doi. 10.1002/jcc.21012

By:

Fritsch, Daniel;
Koepernik, Klaus;
Richter, Manuel;
Eschrig, Helmut

Publication type:

Article

Analysis of electronic structures and chemical bonding of metal-rich compounds. I. Density functional study of Pt metal, LiPt2, LiPt, and Li2Pt.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2154, doi. 10.1002/jcc.21020

By:

Changhoon Lee;
Myung-Hwan Whangbo;
Köhler, Jürgen

Publication type:

Article

A first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2079, doi. 10.1002/jcc.21023

By:

Evarestov, R. A.;
Bandura, A. V.;
Losev, M. V.;
Kotomin, E. A.;
Zhukovskii, Yu. F.;
Bocharov, D.

Publication type:

Article

DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2279, doi. 10.1002/jcc.21028

By:

Cuny, Jerome;
Messaoudi, Sabri;
Alonzo, Veronique;
Furet, Eric;
Halet, Jean-François;
Le Fur, Eric;
Ashbrook, Sharon E.;
Pickard, Chris J.;
Gautier, Regis;
Le Polles, Laurent

Publication type:

Article

High-precision calculation of Hartree-Fock energy of crystals.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2098, doi. 10.1002/jcc.21033

By:

Gillan, M. J.;
Alfé, D.;
de Gironcoli, S.;
Manby, F. R.

Publication type:

Article

Dispersion in the Mott insulator UO2: A comparison of photoemission spectroscopy and screened hybrid density functional theory.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2288, doi. 10.1002/jcc.21036

By:

Roy, Lindsay E.;
Durakiewicz, Tomasz;
Martin, Richard L.;
Peralta, Juan E.;
Scuseria, Gustavo E.;
Olson, Cliff G.;
Joyce, John J.;
Guziewicz, Ela

Publication type:

Article

First-principles lattice dynamics calculations of the phase boundary between β-Si3N4 and γ-Si3N4 at elevated temperatures and pressures.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2255, doi. 10.1002/jcc.21038

By:

Togo, Atsushi;
Kroll, Peter

Publication type:

Article

Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2302, doi. 10.1002/jcc.21043

By:

Hegemann, Ilka;
Schwaebe, Andreas;
Fink, Karin

Publication type:

Article

Relation between chemical bonding and exchange coupling approaches to the description of ordering in itinerant magnets.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2177, doi. 10.1002/jcc.21045

By:

Samolyuk, German D.;
Miller, Gordon J.

Publication type:

Article

Nature of Stoner condition for metallic ferromagnetism.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2172, doi. 10.1002/jcc.21046

By:

Seo, Dong-Kyun;
Sang-Hwan Kim

Publication type:

Article

Zinc oxide: A case study in contemporary computational solid state chemistry.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2234, doi. 10.1002/jcc.21051

By:

Catlow, C. Richard A.;
French, Samuel A.;
Sokol, Alexey A.;
Al-Sunaidi, Abdullah A.;
Woodley, Scott M.

Publication type:

Article

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2044, doi. 10.1002/jcc.21057

By:

Hafner, Jürgen

Publication type:

Article

Foreword.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2039, doi. 10.1002/jcc.21067

By:

Dronskowski, Richard;
Frenking, Gernot

Publication type:

Article

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory.

Published in:

Journal of Computational Chemistry, 2008, v. 29, n. 13, p. 2088, doi. 10.1002/jcc.21069

By:

Kerber, Torsten;
Sierka, Marek;
Sauer, Joachim

Publication type:

Article

Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 13

First-principles and molecular-dynamics study of structure and bonding in perovskite-type oxynitrides ABO<sub>2</sub>N (A = Ca, Sr, Ba; B = Ta, Nb).

Unusual Sb–Sb bonding in high temperature thermoelectric materials.

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications.

Influence of intrinsic defects on the properties of zinc oxide.

Are Ba<sub>11</sub>Cd<sub>6</sub>Sb<sub>12</sub> and Sr<sub>11</sub>Cd<sub>6</sub>Sb<sub>12</sub> Zintl phases or not? A density-functional theory study.

Electron localizability for hexagonal element structures.

A computational study of the crystal and electronic structure of the room temperature organometallic ferromagnet V(TCNE)<sub>2</sub>.

Roles of cations, electronegativity difference, and anionic interlayer interactions in the metallic versus nonmetallic character of Zintl phases related to arsenic.

Cohesive properties of CeN and LaN from first principles.

Ab initio simulation of the IR spectra of pyrope, grossular, and andradite.

Boron-doped diamond: Investigation of the stability of surface-doping versus bulk-doping using cyclic cluster model calculations.

Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems.

Transition metal dimers as potential molecular magnets: A challenge to computational chemistry.

Analysis of electronic structures and chemical bonding of metal-rich compounds. I. Density functional study of Pt metal, LiPt<sub>2</sub>, LiPt, and Li<sub>2</sub>Pt.

A first-principles DFT study of UN bulk and (001) surface: Comparative LCAO and PW calculations.

DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry.

High-precision calculation of Hartree-Fock energy of crystals.

Dispersion in the Mott insulator UO<sub>2</sub>: A comparison of photoemission spectroscopy and screened hybrid density functional theory.

First-principles lattice dynamics calculations of the phase boundary between β-Si<sub>3</sub>N<sub>4</sub> and γ-Si<sub>3</sub>N<sub>4</sub> at elevated temperatures and pressures.

Adsorption of single Cu atoms at differently stabilized polar ZnO surfaces: An ab initio study.

Relation between chemical bonding and exchange coupling approaches to the description of ordering in itinerant magnets.

Nature of Stoner condition for metallic ferromagnetism.

Zinc oxide: A case study in contemporary computational solid state chemistry.

Ab-initio simulations of materials using VASP: Density-functional theory and beyond.

Foreword.

Application of semiempirical long-range dispersion corrections to periodic systems in density functional theory.