Works matching IS 1432881X AND DT 2007 AND VI 117 AND IP 3
Results: 13
Relativistic electronic structure theory. Part 2. Applications, edited by P. Schwedtfeger (Elsevier: Amsterdam 2004).
- Published in:
- 2007
- By:
- Publication type:
- Book Review
On convergence of the normalized elimination of the small component (NESC) method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 333, doi. 10.1007/s00214-006-0161-x
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- Publication type:
- Article
Graphs to chemical structures 5. Combinatorial enumeration of centroidal and bicentroidal three-dimensional trees as stereochemical models of alkanes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 339, doi. 10.1007/s00214-006-0163-8
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- Publication type:
- Article
Graphs to chemical structures. 4: Combinatorial enumeration of planted three-dimensional trees as stereochemical models of monosubstituted alkanes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 353, doi. 10.1007/s00214-006-0162-9
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- Publication type:
- Article
Electronic structures of 4d transition metal monoxides by density functional theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 407, doi. 10.1007/s00214-006-0168-3
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- Publication type:
- Article
Atomic radical—molecule reactions F + CH<sub>3</sub>C≡CH: mechanistic study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 417, doi. 10.1007/s00214-006-0169-2
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- Publication type:
- Article
Computing the Fukui function from ab initio quantum chemistry: approaches based on the extended Koopmans’ theorem.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 371, doi. 10.1007/s00214-006-0165-6
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- Publication type:
- Article
Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of trifluoromethane by the hydroxyl radical.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 383, doi. 10.1007/s00214-006-0166-5
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- Publication type:
- Article
A graphical symmetric group approach for a spin adapted full configuration interaction: partitioning of a configuration graph into sets of closed-shell and open-shell graphs.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 397, doi. 10.1007/s00214-006-0171-8
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- Publication type:
- Article
Hybrid Monte Carlo simulations of vertical electronic transitions in acetone in aqueous solution.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 441, doi. 10.1007/s00214-006-0172-7
- By:
- Publication type:
- Article
Multipole electrostatic model for MNDO-like techniques with minimal valence spd-basis sets.
- Published in:
- 2007
- By:
- Publication type:
- Correction Notice
Theoretical study on the structure and conformational features of distally dibromo-dipropoxythiacalix[4]arene derivatives and their Zn<sup>2+</sup> complexes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 431, doi. 10.1007/s00214-006-0173-6
- By:
- Publication type:
- Article
A density functional study of the SERS spectra of pyridine adsorbed on silver clusters.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 451, doi. 10.1007/s00214-006-0176-3
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- Publication type:
- Article