Works matching IS 00207608 AND DT 2014 AND VI 114 AND IP 1

Results: 9

Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 1, p. 14, doi. 10.1002/qua.24521

By:

Himmetoglu, Burak;
Floris, Andrea;
Gironcoli, Stefano;
Cococcioni, Matteo

Publication type:

Article

Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 1, p. 57, doi. 10.1002/qua.24503

By:

Beret, Elizabeth C.;
Wijk, Merel M.;
Ghiringhelli, Luca M.

Publication type:

Article

Cover Image, Volume 114, Issue 1.

Published in:: International Journal of Quantum Chemistry, 2014, v. 114, n. 1, p. i, doi. 10.1002/qua.24583
Publication type:: Article

Thermodynamic and kinetic study of ibuprofen with hydroxyl radical: A density functional theory approach.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 1, p. 74, doi. 10.1002/qua.24518

By:

Xiao, Ruiyang;
Noerpel, Matthew;
Ling Luk, Hoi;
Wei, Zongsu;
Spinney, Richard

Publication type:

Article

Opening the Pandora's jar of molecule-to-material conversion in chemical vapor deposition: Insights from theory.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 1, p. 1, doi. 10.1002/qua.24505

By:

Tabacchi, Gloria;
Fois, Ettore;
Barreca, Davide;
Gasparotto, Alberto

Publication type:

Article

LOWDIN: The any particle molecular orbital code.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 1, p. 50, doi. 10.1002/qua.24500

By:

Flores ‐ Moreno, Roberto;
Posada, Edwin;
Moncada, Félix;
Romero, Jonathan;
Charry, Jorge;
Díaz ‐ Tinoco, Manuel;
González, Sergio A.;
Aguirre, Néstor F.;
Reyes, Andrés

Publication type:

Article

Inside Cover, Volume 114, Issue 1.

Published in:: International Journal of Quantum Chemistry, 2014, v. 114, n. 1, p. iii, doi. 10.1002/qua.24584
Publication type:: Article

Geometries, vibrational frequencies, and excitation energies of a series of fluorine-substituted carbenes, FCX (X = H, F, Cl, Br, and I): A high-level multireference configuration interaction study.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 1, p. 66, doi. 10.1002/qua.24537

By:

Sun, Erping;
Zhang, Junfeng;
Li, Rui;
Sun, Qixiang;
Wei, Changli;
Xu, Haifeng;
Yan, Bing

Publication type:

Article

Challenges in the use of density functional theory to examine catalysis by M-doped ceria surfaces.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 1, p. 8, doi. 10.1002/qua.24548

By:

Krcha, Matthew D.;
Janik, Michael J.

Publication type:

Article