CCCC > Archive > Keywords > Ab initio
- ISSN 0010-0765 printed
- ISSN 1212-6950 electronic
Ab initio
- Vladimir Kellö* and Andrzej J. Sadlej
The Nuclear Quadrupole Moment of 14N from Accurate Electric Field Gradient Calculations and Microwave Spectra of NP Molecule
2007, Vol. 72, Issue 1, pp. 64–82
[Abstract]
- Stanislav Kozmon and Igor Tvaroška*
DFT Study on 3-Substituted Tetrahydropyran-2-yl Radicals
2006, Vol. 71, Issue 10, pp. 1453–1469
[Abstract]
- B. Andes Hess, Jr.
On the Concerted Ring Opening of Protonated Squalene Oxide and A-Ring Formation in the Biosynthesis of Lanosterol
2003, Vol. 68, Issue 1, pp. 202–210
[Abstract]
- Stanislav Záliš*, Antonín Vlček, Jr. and Chantal Daniel
The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)4L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)5L] (L = pyridine, 4-cyanopyridine)
2003, Vol. 68, Issue 1, pp. 89–104
[Abstract]
