Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 6

Results: 21

Magnetic, kinetic, and optical properties of new high-pressure phases in the system Cr-GaSb: Ab initio density functional theory study.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 820, doi. 10.1002/qua.24097

By:

Kulatov, Erkin;
Magnitskaya, Maria;
UspENskii, Yurii;
Popova, Svetlana;
Brazhkin, Vadim;
Maksimov, EvgENii

Publication type:

Article

An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 753, doi. 10.1002/qua.24068

By:

Ndambuki, Sylvester;
Ziegler, Tom

Publication type:

Article

First-principles study of vanadium adsorption and diffusion on the AlN(0001) surface.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 797, doi. 10.1002/qua.24079

By:

Rivera ‐ Julio, Jagger;
López ‐ Pérez, William;
González ‐ Hernández, Rafael;
Escorcia ‐ Salas, GENe E.;
Sierra ‐ Ortega, José

Publication type:

Article

Comparative assessment of QSTR models based on density functional, hartree-fock, AM1, and PM3 methods for acute toxicity of aliphatic compounds toward Vibrio fischeri.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 830, doi. 10.1002/qua.24133

By:

Pandith, Altaf Hussain;
Islam, Nasarul

Publication type:

Article

Separation of energies of the direct (through- space) and indirect (through- bridge) interactions in SCF LCAO MO theory*.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 766, doi. 10.1002/qua.24070

By:

Nalewajski, Roman F.

Publication type:

Article

Optoelectronic properties of KDP by first principle calculations.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 865, doi. 10.1002/qua.24258

By:

Aliabad, Hossein Asghar Rahnamaye;
Fathabadi, Marjan;
Ahmad, Iftikhar

Publication type:

Article

Effect of the molecular structure in the prediction of thermodynamic properties for 1-butyl-3-methylimidazolium chloride ionic liquid.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 852, doi. 10.1002/qua.24177

By:

del Olmo, Lourdes;
López, Rafael;
García de la Vega, José M.

Publication type:

Article

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 808, doi. 10.1002/qua.24085

By:

Doemer, Manuel;
Guglielmi, Matteo;
Athri, Prashanth;
Nagornova, Natalia S.;
Rizzo, Thomas R.;
Boyarkin, Oleg V.;
Tavernelli, Ivano;
Rothlisberger, Ursula

Publication type:

Article

Density functional theory study on magnetic interactions in the V3+ dimer complexes.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 745, doi. 10.1002/qua.24067

By:

Suzuki, HidENori;
Satoko, Chikatoshi

Publication type:

Article

Vacancy spatial distribution causes different magnetism in graphene.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 792, doi. 10.1002/qua.24078

By:

Antonov, Vladislav;
Borisova, Dobrina;
Proykova, Ana

Publication type:

Article

Inside Cover, Volume 113, Issue 6.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. iii, doi. 10.1002/qua.24404
Publication type:: Article

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 802, doi. 10.1002/qua.24080

By:

Ramanantoanina, Harry;
GrudEN ‐ Pavlovic, Maja;
Zlatar, Matija;
Daul, Claude

Publication type:

Article

First-principles investigation of magnetic property and defect formation energy in Ni-Mn-Ga ferromagnetic shape memory alloy.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 847, doi. 10.1002/qua.24158

By:

Bai, Jing;
Xu, Nan;
Raulot, Jean ‐ Marc;
Esling, Claude;
Zhao, Xiang;
Zuo, Liang

Publication type:

Article

Hydrogen sulfide adsorption on a defective graphene.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 786, doi. 10.1002/qua.24077

By:

Borisova, Dobrina;
Antonov, Vladislav;
Proykova, Ana

Publication type:

Article

Cover Image, Volume 113, Issue 6.

Published in:: International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. i, doi. 10.1002/qua.24403
Publication type:: Article

The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 859, doi. 10.1002/qua.24245

By:

Andjelković, Ljubica;
GrudEN ‐ Pavlović, Maja;
Daul, Claude;
Zlatar, Matija

Publication type:

Article

Lead adsorption on the pseudo-10-fold surface of the Al13Co4 complex metallic alloy: A first principle study.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 840, doi. 10.1002/qua.24142

By:

Villaseca, S. Alarcón;
Dubois, J. ‐ M.;
Gaudry, É.

Publication type:

Article

Polarized-unpolarized ground state of small polycyclic aromatic hydrocarbons.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 815, doi. 10.1002/qua.24090

By:

San ‐ Fabiín, E.;
Moscardó, F.

Publication type:

Article

Correlation measures as benchmarks in reduced density matrix functional theory.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 762, doi. 10.1002/qua.24069

By:

Lathiotakis, N. N.

Publication type:

Article

Exchange, correlation, and the effective mass m* of electrons in two-dimensional layers calculated via a DFT-based classical map.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 873, doi. 10.1002/qua.24273

By:

Dharma ‐ wardana, M. W. C.

Publication type:

Article

Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 6, p. 771, doi. 10.1002/qua.24075

By:

Dziedzic, Jacek;
Fox, StephEN J.;
Fox, Thomas;
Tautermann, Christofer S.;
Skylaris, Chris ‐ Kriton

Publication type:

Article

Works matching IS 00207608 AND DT 2013 AND VI 113 AND IP 6

Magnetic, kinetic, and optical properties of new high-pressure phases in the system Cr-GaSb: Ab initio density functional theory study.

An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method.

First-principles study of vanadium adsorption and diffusion on the AlN(0001) surface.

Comparative assessment of QSTR models based on density functional, hartree-fock, AM1, and PM3 methods for acute toxicity of aliphatic compounds toward Vibrio fischeri.

Separation of energies of the direct (through- space) and indirect (through- bridge) interactions in SCF LCAO MO theory*.

Optoelectronic properties of KDP by first principle calculations.

Effect of the molecular structure in the prediction of thermodynamic properties for 1-butyl-3-methylimidazolium chloride ionic liquid.

Assessing the performance of computational methods for the prediction of the ground state structure of a cyclic decapeptide.

Density functional theory study on magnetic interactions in the V<sup>3+</sup> dimer complexes.

Vacancy spatial distribution causes different magnetism in graphene.

Inside Cover, Volume 113, Issue 6.

Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion.

First-principles investigation of magnetic property and defect formation energy in Ni-Mn-Ga ferromagnetic shape memory alloy.

Hydrogen sulfide adsorption on a defective graphene.

Cover Image, Volume 113, Issue 6.

The choice of the exchange-correlation functional for the determination of the jahn-teller parameters by the density functional theory.

Lead adsorption on the pseudo-10-fold surface of the Al<sub>13</sub>Co<sub>4</sub> complex metallic alloy: A first principle study.

Polarized-unpolarized ground state of small polycyclic aromatic hydrocarbons.

Correlation measures as benchmarks in reduced density matrix functional theory.

Exchange, correlation, and the effective mass m* of electrons in two-dimensional layers calculated via a DFT-based classical map.

Large-scale DFT calculations in implicit solvent-A case study on the T4 lysozyme L99A/M102Q protein.