CCCC > Archive > Keywords > Density functional theory
- ISSN 0010-0765 printed
- ISSN 1212-6950 electronic
Density functional theory
- Jakub Kaminský, Hana Dvořáková, Jan Štursa and Jitka Moravcová*
Problems with a conformation assignment of aryl-substituted resorc[4]arenes
2011, Vol. 76, Issue 10, pp. 1199–1222
[Abstract]
- Tomáš Boublík
Distribution functions of the hard heteronuclear dumbbells and of their mixtures with hard spheres near a hard wall
2010, Vol. 75, Issue 3, pp. 289–302
[Abstract]
- Małgorzata Borówko, Andrzej Patrykiejew, Stefan Sokołowski* and Tomasz Staszewski
Influence of a small amount of tethered chains on wetting transitions: A density functional approach
2010, Vol. 75, Issue 2, pp. 221–241
[Abstract]
- Xinliang Yu*, Wenhao Yu, Bing Yi and Xueye Wang
Prediction of monomer reactivity ratios in radical copolymerization of vinyl monomers
2009, Vol. 74, Issue 9, pp. 1279–1294
[Abstract]
- Jan Řezáč and Pavel Hobza*
Correlation Between the Thermodynamic Stability of DNA Duplexes and the Interaction and Solvation Energies of DNA Building Blocks
2008, Vol. 73, Issue 2, pp. 161–174
[Abstract]
- Peter Politzer*, Jane S. Murray, Monica C. Concha and Ping Jin
An Operational Definition of Relative Hardness
2007, Vol. 72, Issue 1, pp. 51–63
[Abstract]
- Jaromír Vinklárek*, Hana Paláčková and Jan Honzíček
Experimental and Theoretical Study of the First Vanadocene(IV) Complexes of α-Amino Acids Prepared from Vanadocene Dichloride
2004, Vol. 69, Issue 4, pp. 811–821
[Abstract]
- Petr Kulhánek, Milan Potáček and Jaroslav Koča*
Quantum-Chemical Insight Into Mechanism of Combined Intra-Intermolecular Cycloaddition
2004, Vol. 69, Issue 1, pp. 231–241
[Abstract]
- Zdeněk Havlas and Hans Bock
Bare Molecular Anions of Unsaturated Hydrocarbons: Density Functional Charge and Spin Distributions Based on Their Single Crystal Structures
1998, Vol. 63, Issue 8, pp. 1245–1263
[Abstract]
- Cordula Rauwolf, Achim Mehlhorn and Jürgen Fabian
Binding Energies of Organic Charge-Transfer Complexes Calculated by First-Principles Methods
1998, Vol. 63, Issue 8, pp. 1223–1244
[Abstract]
