In memory of Jaap G. Snijders (1951–2003).
- Published in:
- 2006
- By:
- Publication type:
- Obituary
Works matching IS 00207608 AND DT 2006 AND VI 106 AND IP 12
Results: 16
1
2
Structure and hydrolysis of the heavy alkaline earth cations: Relativistic studies.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2422, doi. 10.1002/qua.21038
- By:
- Publication type:
- Article
3
Orbital interactions and charge redistribution in weak hydrogen bonds: Watson–Crick GC mimic involving C&bond;H proton donor and F proton acceptor groups.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2428, doi. 10.1002/qua.21039
- By:
- Publication type:
- Article
4
Hopping matrix elements from first-principles studies of overlapping fragments: Double exchange parameters in manganites.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2444, doi. 10.1002/qua.21040
- By:
- Publication type:
- Article
5
Theoretical analysis of low-lying charge transfer states in [Ru(X) (Me)(CO)<sub>2</sub>(Me-DAB)] (X&dbond;Cl, I; DAB&dbond;1,4-diaza-1,3-butadiene) complexes by TDDFT and CASSCF/CASPT2 methods.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2458, doi. 10.1002/qua.21041
- By:
- Publication type:
- Article
6
Assessing the zero-field splitting in magnetic molecules by wave function-based methods.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2470, doi. 10.1002/qua.21042
- By:
- Publication type:
- Article
7
Circular dichroism spectrum of [Co(en)<sub>3</sub>]<sup>3+</sup> in water: A discrete solvent reaction field study.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2479, doi. 10.1002/qua.21043
- By:
- Publication type:
- Article
8
Investigation of Herzberg–Teller Franck–Condon approaches and classical simulations to include effects due to vibronic coupling in circular dichroism spectra: The case of dimethyloxirane continued.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2489, doi. 10.1002/qua.21044
- By:
- Publication type:
- Article
9
Alternative graphical representation of determinantal many-electron states.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2511, doi. 10.1002/qua.21045
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- Publication type:
- Article
10
Improving upon the ZORA Hamiltonian.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2518, doi. 10.1002/qua.21046
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- Publication type:
- Article
11
Note on the calculation of analytical Hessians in the zeroth-order regular approximation (ZORA).
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2525, doi. 10.1002/qua.21047
- By:
- Publication type:
- Article
12
First hyperpolarizabilities of vinylogue organometallic sesquifulvalene chromophores: A DFT study.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2529, doi. 10.1002/qua.21048
- By:
- Publication type:
- Article
13
Optimization of strong and weak coordinates.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2536, doi. 10.1002/qua.21049
- By:
- Publication type:
- Article
14
Use of noncollinear exchange-correlation potentials in multiplet resolutions by time-dependent density functional theory.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2545, doi. 10.1002/qua.21050
- By:
- Publication type:
- Article
15
Preface.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2409, doi. 10.1002/qua.21091
- By:
- Publication type:
- Article
16
Bibliography of Jaap G. Snijders 1977–2005: List of publications.
- Published in:
- International Journal of Quantum Chemistry, 2006, v. 106, n. 12, p. 2412, doi. 10.1002/qua.21092
- Publication type:
- Article