SurfKin: An ab initio kinetic code for modeling surface reactions.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 26, p. 1890, doi. 10.1002/jcc.23704
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 26
Results: 9
1
2
Cover Image, Volume 35, Issue 26.
- Published in:
- 2014
- Publication type:
- Other
3
Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 26, p. 1900, doi. 10.1002/jcc.23703
- By:
- Publication type:
- Article
4
Applicability of density functional theory in reproducing accurate vibrational spectra of surface bound species.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 26, p. 1921, doi. 10.1002/jcc.23707
- By:
- Publication type:
- Article
5
An updated version of the computational package SIMPRE that uses the standard conventions for Stevens crystal field parameters.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 26, p. 1930, doi. 10.1002/jcc.23699
- By:
- Publication type:
- Article
6
Cover Image, Volume 35, Issue 26.
- Published in:
- 2014
- Publication type:
- Other
7
Hydrogen-hydrogen interaction in planar biphenyl: A theoretical study based on the interacting quantum atoms and Hirshfeld atomic energy partitioning methods.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 26, p. 1883, doi. 10.1002/jcc.23698
- By:
- Publication type:
- Article
8
Molecular sensing using armchair graphene nanoribbon.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 26, p. 1916, doi. 10.1002/jcc.23705
- By:
- Publication type:
- Article
9
Software package SIMPRE-Revisited.
- Published in:
- Journal of Computational Chemistry, 2014, v. 35, n. 26, p. 1935, doi. 10.1002/jcc.23700
- By:
- Publication type:
- Article