Publications

The ADF modeling suite  is used in many different areas in chemistry and materials science. A few remarkable research papers have been highlighted. You can also browse all papers citing the main ADF reference.

PhD students in the academic development groups in Amsterdam, Calgary, Groningen, and more recently, Delft have been very productive and we are grateful for their contributions to ADF and BAND. If you want to know more about the technical and implementation details, download the theses listed below. For some of these we may still have paper copies available, so let us know if you would like one.

PhD Theses related to ADF

Topic Author Year
Theoretical description of photoabsorption spectra: TDDFT development and applications Oscar Baseggio 2016
Chemical Bonding and Catalysis Lando Wolters 2016
Electrical and mechanical effects in single-molecule junctions J.S. Seldenthuis 2011
Activating Bonds – Theoretical studies of chemical bonds and their catalytic activation by palladium Willem-Jan van Zeist 2011
Implementation, Calculation and Interpretation of Vibrational Circular Dichroism Spectra V. Paul Nicu 2009
Nucleophilic Substitution Reactions Patrícia Bento 2008
Hypervalence and Aromaticity Simon Pierrefixe 2008
Computational Modeling of Oxidation Catalysis Manuel Louwerse 2008
Frozen-Density Embedding Christoph Jacob 2007
Theoretical Studies on Catalytic Bond Activation Theodoor de Jong 2007
Computational Studies in Actinide Chemistry Ivan Infante 2006
Time-dependent current DFT for molecules Meta van Faassen 2005
Optical Properties of Nanostructures Lasse Jensen 2004
Improved XC functionals Myrta Grüning 2003
DFT applied to copper proteins Marcel Swart 2002
DNA, parallelization and linearization of ADF Célia Fonseca Guerra 2000
Correlation in DFT (theory) Pieter Schipper 1999
Time-Dependent DFT Stan van Gisbergen 1998
QM/MM Tom K. Woo 1998
NMR/ESR Georg Schreckenbach 1996
ZORA Erik van Lenthe 1996
Intrinsic Reaction Coordinate Liqun Deng 1996
Second Energy Derivatives Heiko Jacobsen 1995
Coupled Perturbed Kohn-Sham Attila Bérces 1995
Kohn-Sham potentials in DFT Robert van Leeuwen 1994
Base-induced elimination reactions F. Matthias Bickelhaupt 1993
Nonlocal Energy Gradients and Vibrational Spectra Fan Liangyou 1992
Relativistic Effects in Atoms and Molecules Egbert van Wezenbeek 1992
Energy Gradients Louis Versluis 1990

 PhD Theses related to BAND

Topic Author Year
On Conductance and Interface Effects in Molecular Devices Christopher Verzijl 2012
Time-dependent current-density-functional theory for metals Pina Romaniello 2006
Current-density functionals in extended systems Arjan Berger 2006
Time-dependent density functional theory for periodic systems Freddie Kootstra 2001
Solids and surfaces Pier Philipsen 2001
Potential Energy Surfaces and Dynamics for Hydrogen on Pd(111) Roar Olsen 1998
Band Bert te Velde 1990