First-principles investigation of structure and stability of Al<sub>n</sub>N<sub>m</sub> clusters.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 291, doi. 10.1002/qua.20489
- By:
- Publication type:
- Article
Works matching IS 00207608 AND DT 2005 AND VI 103 AND IP 3
Results: 13
1
2
Many-body interactions of carbon monoxide cyclic oligomers: A computational study.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 314, doi. 10.1002/qua.20474
- By:
- Publication type:
- Article
3
Theoretical investigation of the proton affinities of benzazoles in the gas phase and in solution.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 332, doi. 10.1002/qua.20482
- By:
- Publication type:
- Article
4
Full quantum mechanical study of binding of HIV-1 protease drugs.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 246, doi. 10.1002/qua.20488
- By:
- Publication type:
- Article
5
Density functional studies on hydrogen-bonded clusters of hydrogen halides and the interaction on halide anions.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 322, doi. 10.1002/qua.20490
- By:
- Publication type:
- Article
6
Enzymatic and catalytic reduction of dinitrogen to ammonia: Density functional theory characterization of alternative molybdenum active sites.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 344, doi. 10.1002/qua.20492
- By:
- Publication type:
- Article
7
Photodetachment dynamics from closed-shell anions in the presence of a bichromatic field.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 258, doi. 10.1002/qua.20493
- By:
- Publication type:
- Article
8
Review of multistep methods for the numerical solution of the radial Schrödinger equation.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 278, doi. 10.1002/qua.20495
- By:
- Publication type:
- Article
9
Different models for phosphate anion shielding in DNA duplexes: An elaboration with ab initio and molecular mechanics calculations.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 308, doi. 10.1002/qua.20504
- By:
- Publication type:
- Article
10
Atomic softness-based QSAR study of testosterone.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 237, doi. 10.1002/qua.20506
- By:
- Publication type:
- Article
11
Long-range π-type hydrogen bond in the dimers CH<sub>2</sub>O&bond;HF, CH<sub>2</sub>O&bond;H<sub>2</sub>O, and CH<sub>2</sub>O&bond;NH<sub>3</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 299, doi. 10.1002/qua.20507
- By:
- Publication type:
- Article
12
Accurate energy eigenvalues and eigenfunctions for the two-dimensional confined hydrogen atom.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 267, doi. 10.1002/qua.20508
- By:
- Publication type:
- Article
13
Erratum: Titanium oxides and silicates as high-κ dielectrics: A first-principles investigation by G.-M. Rignanese, X. Rocquefelte, X. Gonze, Alfredo Pasquarello.
- Published in:
- 2005
- By:
- Publication type:
- Erratum