Theoretical study of unimolecular rearrangements of vinylidenes to acetylenes.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 189, doi. 10.1002/qua.20382
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- Publication type:
- Article
Works matching IS 00207608 AND DT 2005 AND VI 102 AND IP 2
Results: 13
1
2
Magnetic exchange interactions in cyano‐bridged MoIII binuclear complexes: Broken‐symmetry and density functional theory calculations.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 165, doi. 10.1002/qua.20381
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- Publication type:
- Article
3
Calculation of spin‐orbit coupling within the LFDFT: Applications to [NiX4]2− (X=F−, Cl−, Br−, I−).
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 119, doi. 10.1002/qua.20376
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- Publication type:
- Article
4
Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 209, doi. 10.1002/qua.20373
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- Publication type:
- Article
5
Pair density related to one‐electron information for the ground state of spin‐compensated two‐electron systems.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 132, doi. 10.1002/qua.20369
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- Publication type:
- Article
6
Dirac equation with a Coulomb plus scalar potential in D + 1 dimensions.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 147, doi. 10.1002/qua.20367
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- Publication type:
- Article
7
Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 139, doi. 10.1002/qua.20364
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- Publication type:
- Article
8
Ab initio and DFT investigation of the structures and properties of chloromethyl and chlorofluoromethyl peroxyl radicals.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 178, doi. 10.1002/qua.20363
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- Publication type:
- Article
9
Periodic DFT approach to benzotrifuroxan crystal.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 224, doi. 10.1002/qua.20362
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- Publication type:
- Article
10
DFT and direct ab initio MD calculations of the gas hydrate: Hydrogen molecule trapped in water cluster (H2O)12.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 230, doi. 10.1002/qua.20361
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- Publication type:
- Article
11
How important is the dispersion interaction for cyclobis(paraquat‐p‐phenylene)‐based molecular “shuttles”? A theoretical study.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 200, doi. 10.1002/qua.20360
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- Publication type:
- Article
12
Density functional theory study of contribution of many‐body energies to binding energy for alanine‐(water)4 complex.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 174, doi. 10.1002/qua.20358
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- Publication type:
- Article
13
Energy levels of two interacting particles in an anharmonic potential.
- Published in:
- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 158, doi. 10.1002/qua.20278
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- Publication type:
- Article