CCCC > Archive > Keywords > Density functional calculations
- ISSN 0010-0765 printed
- ISSN 1212-6950 electronic
Density functional calculations
- Ricardo Ugarte, Guillermo Salgado* and Luis Basáez
A theoretical study of the nitration of eugenol with the nitronium ion
2011, Vol. 76, Issue 12, pp. 1529–1548
[Abstract]
- Götz Bucher
Intramolecular addition of oxyradicals to benzene rings: A DFT study
2011, Vol. 76, Issue 8, pp. 947–956
[Abstract]
- Shigeyoshi Sakaki*, Daisuke Kawai and Shinya Tsukamoto
Theoretical study of metallasilatranes; Bonding nature and prediction of new metallasilatrane
2011, Vol. 76, Issue 5, pp. 619–629
[Abstract]
- Xiaoguang Bao, David A. Hrovat and Weston Thatcher Borden*
Cooperative effects in the annelation of benzene by multiple etheno groups
2011, Vol. 76, Issue 5, pp. 481–501
[Abstract]
- Akin Azizoglu*, Zuleyha Özer and Turgut Kiliç
An experimental and theoretical study on siderol isolated from Sideritis species
2011, Vol. 76, Issue 2, pp. 95–114
[Abstract]
- Štěpán Pick
Tailoring the Surface Reactivity: Comparison of Pd/Nb(110) and Rh/Nb(110)
2008, Vol. 73, Issue 6-7, pp. 745–754
[Abstract]
- Larissa A. Leites*, Elena G. Kononova and Sergey S. Bukalov
Electronic Nature of B-H-B Bridges and Their Manifestation in Vibrational Spectra of 11-Vertex nido-Carbaboranes
2007, Vol. 72, Issue 12, pp. 1659–1675
[Abstract]
- Wojciech Grochala
Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability
2006, Vol. 71, Issue 11-12, pp. 1525–1531
[Abstract]
- Pawel Rempala and Josef Michl*
A Proposed Mechanism of [closo-CB11H12]- Formation by Dichlorocarbene Insertion Into [nido-B11H14]-. A Computational Study by Density Functional Theory
2003, Vol. 68, Issue 3, pp. 644–662
[Abstract]
