Publications

The Amsterdam Modeling Suite is used in many different areas in chemistry and materials science. A few remarkable research papers have been highlighted.

The main reference for ADF and by extension the Amsterdam Modeling Suite is still the 2001 ‘Chemistry with ADF’ paper, for which you can find citations here for each calendar year:

Yearly citations Chemistry with ADF

2001 (13) |  2002 (71)2003 (134) |  2004 (183) |  2005 (203) | 2006 (282)
2007 (265) |  2008 (316) | 2009 (351) | 2010 (343)2011 (349) |  2012 (395)
2013 (445)2014 (415) |  2015 (491)2016 (488) |  2017 (481) |  2018 (484)
2019 (487) | 2020 (135 as of April)

You can also scroll through all papers citing the main ADF reference.

Method development by PhD students

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, BAND, and DFTB. In the context of our collaborations, we also have had many other PhD students and post-docs work on new features and improvements in AMS, for which we are very grateful!

PhD theses

TopicAuthorYear
Numerical methods in quantum chemistry to accelerate SCF convergence and calculate partial atomic chargesMiguel Garcia Chavez2018
Approximations in Density Functional Based Excited State CalculationsRobert Rüger2018
Theoretical description of photoabsorption spectra: TDDFT development and applicationsOscar Baseggio2016
Chemical Bonding and CatalysisLando Wolters2016
On Conductance and Interface Effects in Molecular DevicesChristopher Verzijl2012
Electrical and mechanical effects in single-molecule junctionsJ.S. Seldenthuis2011
Activating Bonds – Theoretical studies of chemical bonds and their catalytic activation by palladiumWillem-Jan van Zeist2011
Implementation, Calculation and Interpretation of Vibrational Circular Dichroism SpectraV. Paul Nicu2009
Nucleophilic Substitution ReactionsPatrícia Bento2008
Hypervalence and AromaticitySimon Pierrefixe2008
Computational Modeling of Oxidation CatalysisManuel Louwerse2008
Frozen-Density EmbeddingChristoph Jacob2007
Theoretical Studies on Catalytic Bond ActivationTheodoor de Jong2007
Computational Studies in Actinide ChemistryIvan Infante2006
Time-dependent current-density-functional theory for metalsPina Romaniello2006
Current-density functionals in extended systemsArjan Berger2006
Time-dependent current DFT for moleculesMeta van Faassen2005
Optical Properties of NanostructuresLasse Jensen2004
Improved XC functionalsMyrta Grüning2003
DFT applied to copper proteinsMarcel Swart2002
Time-dependent density functional theory for periodic systemsFreddie Kootstra2001
Solids and surfacesPier Philipsen2001
DNA, parallelization and linearization of ADFCélia Fonseca Guerra2000
Correlation in DFT (theory)Pieter Schipper1999
Time-Dependent DFTStan van Gisbergen1998
QM/MMTom K. Woo1998
Potential Energy Surfaces and Dynamics for Hydrogen on Pd(111)Roar Olsen1998
NMR/ESRGeorg Schreckenbach1996
ZORAErik van Lenthe1996
Intrinsic Reaction CoordinateLiqun Deng1996
Second Energy DerivativesHeiko Jacobsen1995
Coupled Perturbed Kohn-ShamAttila Bérces1995
Kohn-Sham potentials in DFTRobert van Leeuwen1994
Base-induced elimination reactionsF. Matthias Bickelhaupt1993
Nonlocal Energy Gradients and Vibrational SpectraFan Liangyou1992
Relativistic Effects in Atoms and MoleculesEgbert van Wezenbeek1992
Energy GradientsLouis Versluis1990
BandBert te Velde1990