Björn Olof Roos (1937-2010).
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3260, doi. 10.1002/qua.23115
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2011 AND VI 111 AND IP 13
Results: 27
1
2
A perspective on the CASPT2 method.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3273, doi. 10.1002/qua.23052
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- Article
3
Applications of CASSCF.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3424, doi. 10.1002/qua.23016
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- Article
4
Comparison of the deactivation mechanism of 5-fluorouracil with that of its parent system, Uracil: The need of the use of the MS-CASPT2 method.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3405, doi. 10.1002/qua.23027
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- Article
5
Unique QM/MM potential energy surface exploration using microiterations.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3339, doi. 10.1002/qua.23067
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- Article
6
In remembrance of Dr. Luis Serrano-Andrés.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3261, doi. 10.1002/qua.23114
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- Article
7
The CASSCF method: A perspective and commentary.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3267, doi. 10.1002/qua.23107
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- Publication type:
- Article
8
Two- and three-state conical intersections in the electron capture dissociation of disulfides: The importance of multireference calculations.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3316, doi. 10.1002/qua.23015
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- Article
9
The role of πσ<sup>*</sup> states in the photochemistry of the chiral fluoroethylene derivative (4-methylcyclohexylidene)fluoromethane.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3394, doi. 10.1002/qua.23026
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- Article
10
State- and property-specific quantum chemistry: Basic characteristics, and sample applications to atomic, molecular, and metallic ground and excited states of Beryllium.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3347, doi. 10.1002/qua.23106
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- Publication type:
- Article
11
Behavior of the hartree-fock energy at short internuclear distances.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3324, doi. 10.1002/qua.23043
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- Publication type:
- Article
12
Full-configuration-interaction study of the metal-insulator transition in a model system: H<sub> n</sub> linear chains n=4, 6,..., 16.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3416, doi. 10.1002/qua.23047
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- Article
13
Alkali metal borides MeB (Me = Li, Na, K, Rb, Cs, Fr): CASPT2 calculations.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3438, doi. 10.1002/qua.23018
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- Article
14
Transition metals compounds: Outstanding challenges for multiconfigurational methods.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3291, doi. 10.1002/qua.23029
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- Article
15
The study of actinide chemistry with multiconfigurational quantum chemical methods.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3302, doi. 10.1002/qua.22992
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- Publication type:
- Article
16
Electronic structure of the ground and low-lying electronic states of MoB and MoB<sup>+</sup>.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3362, doi. 10.1002/qua.22963
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- Article
17
Foreword.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3255, doi. 10.1002/qua.23105
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- Publication type:
- Article
18
Potential energy curves and interpretation of electronic spectrum of the yttrium nitride.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3378, doi. 10.1002/qua.23002
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- Publication type:
- Article
19
Organic spectroscopy under Björn O. Roos.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3284, doi. 10.1002/qua.23116
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- Publication type:
- Article
20
Influence of the active space on CASSCF nonadiabatic dynamics simulations.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3307, doi. 10.1002/qua.22978
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- Publication type:
- Article
21
Perspective: Björn roos and direct configuration interaction.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3263, doi. 10.1002/qua.22949
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- Publication type:
- Article
22
Perspective on 'The restricted active space self-consistent-field method, implemented with a split-graph unitary group approach'.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3280, doi. 10.1002/qua.23017
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- Article
23
How to select active space for multiconfigurational quantum chemistry?
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3329, doi. 10.1002/qua.23068
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- Article
24
On the role of the triplet state in the cis/ trans isomerization of rhodopsin: A CASPT2//CASSCF study of a model chromophore.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3431, doi. 10.1002/qua.23079
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- Publication type:
- Article
25
On the role of the metal-to-ligand charge transfer states in the light-induced spin crossover in Fe<sup>II</sup> (bpy)<sub>3</sub>.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3385, doi. 10.1002/qua.22991
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- Publication type:
- Article
26
Björn O. Roos: 1937-2010 mentor, colleague, innovator.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3256, doi. 10.1002/qua.23104
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- Article
27
Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence.
- Published in:
- International Journal of Quantum Chemistry, 2011, v. 111, n. 13, p. 3371, doi. 10.1002/qua.22966
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- Article