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