| Topic |
Author |
Year |
Download |
| Electrical and mechanical effects in single-molecule junctions |
J.S. Seldenthuis |
2011 |
pdf |
| Activating Bonds - Theoretical studies of chemical bonds
and their catalytic activation by palladium |
Willem-Jan van Zeist |
2011 |
pdf,
supp. info |
| Implementation, Calculation and Interpretation of Vibrational Circular Dichroism Spectra |
V. Paul Nicu |
2009 |
pdf |
| Nucleophilic Substitution Reactions |
Patrícia Bento |
2008 |
pdf |
| Hypervalence and Aromaticity |
Simon Pierrefixe |
2008 |
pdf |
| Computational Modeling of Oxidation Catalysis |
Manuel Louwerse |
2008 |
pdf |
| Frozen-Density Embedding |
Christoph Jacob |
2007 |
pdf |
| Theoretical Studies on Catalytic Bond Activation |
Theodoor de Jong |
2007 |
pdf |
| Computational Studies in Actinide Chemistry |
Ivan Infante |
2006 |
pdf |
| Time-dependent current DFT for molecules |
Meta van Faassen |
2005 |
pdf |
| Optical Properties of Nanostructures |
Lasse Jensen |
2004 |
pdf |
| Improved XC functionals |
Myrta Grüning |
2003 |
pdf |
| DFT applied to copper proteins |
Marcel Swart |
2002 |
pdf |
| DNA, parallelization and linearization of ADF |
Célia Fonseca Guerra |
2000 |
pdf |
| Correlation in DFT (theory) |
Pieter Schipper |
1999 |
MSWord |
| Time-Dependent DFT |
Stan van Gisbergen |
1998 |
pdf |
| QM/MM |
Tom K. Woo |
1998 |
MSWord |
| NMR/ESR |
Georg Schreckenbach |
1996 |
MSWord |
| ZORA |
Erik van Lenthe |
1996 |
pdf |
| Intrinsic Reaction Coordinate |
Liqun Deng |
1996 |
RTF |
| Second Energy Derivatives |
Heiko Jacobsen |
1995 |
RTF |
| Coupled Perturbed Kohn-Sham |
Attila Bérces |
1995 |
RTF |
| Kohn-Sham potentials in DFT |
Robert van Leeuwen |
1994 |
pdf |
| Base-induced elimination reactions |
F. Matthias Bickelhaupt |
1993 |
pdf |
| Nonlocal Energy Gradients and Vibrational Spectra |
Fan Liangyou |
1992 |
RTF |
| Relativistic Effects in Atoms and Molecules |
Egbert van Wezenbeek |
1992 |
pdf |
| Energy Gradients |
Louis Versluis |
1990 |
RTF |
