Found: 10
Select item for more details and to access through your institution.
Assessing the performances of some recently proposed density functionals for the description of organometallic structures.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1401-5
- By:
- Publication type:
- Article
The two-component quantum theory of atoms in molecules (TC-QTAIM): the unified theory of localization/delocalization of electrons, nuclei, and exotic elementary particles.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1410-4
- By:
- Publication type:
- Article
Modeling continuous changes in substituent electronegativity and chemical hardness using fictitious nuclear potentials.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1402-4
- By:
- Publication type:
- Article
All electron ab initio calculations on the ScTi molecule: a really hard nut to crack.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1408-y
- By:
- Publication type:
- Article
Adsorption and surface diffusion of silicon growth species in silicon carbide chemical vapour deposition processes studied by quantum-chemical computations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1403-3
- By:
- Publication type:
- Article
Ionization of ammonium dinitramide: decomposition pathways and ionization products.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1412-2
- By:
- Publication type:
- Article
Computational investigation of surface reactivity of functionalized silicon surfaces in deposition processes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1404-2
- By:
- Publication type:
- Article
Multipole moments from the partition–expansion method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1406-0
- By:
- Publication type:
- Article
MULTIMODE calculations of the infrared spectra of H<sub>7</sub><sup>+</sup> and D<sub>7</sub><sup>+</sup> using ab initio potential energy and dipole moment surfaces.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1413-1
- By:
- Publication type:
- Article
Insights into the hydrolytic chemistry of molybdocene dichloride based on a theoretical mechanistic study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 12, p. 1, doi. 10.1007/s00214-013-1409-x
- By:
- Publication type:
- Article