Works matching IS 17590876 AND DT 2012 AND VI 2 AND IP 4

Results: 11

Car-Parrinello molecular dynamics.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 604, doi. 10.1002/wcms.90

By:

Hutter, Jürg

Publication type:

Article

Accurate variational calculations for line lists to model the vibration-rotation spectra of hot astrophysical atmospheres.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 698, doi. 10.1002/wcms.94

By:

Tennyson, Jonathan

Publication type:

Article

deMon2k.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 548, doi. 10.1002/wcms.98

By:

Geudtner, Gerald;
Calaminici, Patrizia;
Carmona-Espíndola, Javier;
del Campo, Jorge Martín;
Domínguez-Soria, Víctor Daniel;
Moreno, Robert Flores;
Gamboa, Gabriel Ulises;
Goursot, Annick;
Köster, Andreas M.;
Reveles, José Ulises;
Mineva, Tzonka;
Vásquez-Pérez, José Manuel;
Vela, Alberto;
Zúñinga-Gutierrez, Bernardo;
Salahub, Dennis R.

Publication type:

Article

Psi4: an open-source ab initio electronic structure program.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 556, doi. 10.1002/wcms.93

By:

Turney, Justin M.;
Simmonett, Andrew C.;
Parrish, Robert M.;
Hohenstein, Edward G.;
Evangelista, Francesco A.;
Fermann, Justin T.;
Mintz, Benjamin J.;
Burns, Lori A.;
Wilke, Jeremiah J.;
Abrams, Micah L.;
Russ, Nicholas J.;
Leininger, Matthew L.;
Janssen, Curtis L.;
Seidl, Edward T.;
Allen, Wesley D.;
Schaefer, Henry F.;
King, Rollin A.;
Valeev, Edward F.;
Sherrill, C. David;
Crawford, T. Daniel

Publication type:

Article

Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 585, doi. 10.1002/wcms.97

By:

Roca-Sanjuán, Daniel;
Aquilante, Francesco;
Lindh, Roland

Publication type:

Article

Recent trends in conformational analysis.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 613, doi. 10.1002/wcms.96

By:

Mazzanti, Andrea;
Casarini, Daniele

Publication type:

Article

Carbohydrate force fields.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 652, doi. 10.1002/wcms.89

By:

Foley, B. Lachele;
Tessier, Matthew B.;
Woods, Robert J.

Publication type:

Article

Next challenges in protein-protein docking: from proteome to interactome and beyond.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 642, doi. 10.1002/wcms.91

By:

Melquiond, Adrien S.J.;
Karaca, Ezgi;
Kastritis, Panagiotis L.;
Bonvin, Alexandre M.J.J.

Publication type:

Article

π-Conjugation.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 513, doi. 10.1002/wcms.95

By:

Milián-Medina, Begoña;
Gierschner, Johannes

Publication type:

Article

Polyarene anions: interplay between theory and experiment.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 525, doi. 10.1002/wcms.88

By:

Eisenberg, David;
Shenhar, Roy

Publication type:

Article

Excited state coupled cluster methods.

Published in:

WIREs: Computational Molecular Science, 2012, v. 2, n. 4, p. 566, doi. 10.1002/wcms.99

By:

Sneskov, Kristian;
Christiansen, Ove

Publication type:

Article