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

Results: 11

    • 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

    • 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

    • 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

    • 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