Chemistry and materials with the ADF Modeling Suite - a hands-on workshop
08 Jul 2016 - 08 Jul 2016

Date: 8 July 2016, Friday
Time: 9.30 am - 5 pm
Venue: Level 17, Charles Babbage Room, 1 Fusionopolis Way, Connexis South, Singapore 138632

Abstract:
The foundations for ADF (Amsterdam Density Functional) were laid in the 1970s, when Prof. Baerends pursued his Ph.D. at the VU University in Amsterdam. Prof. Ziegler joined the development efforts from early on as a post-doc, as well as the Snijders group in Groningen. These theoretical chemists actively advocated the use of DFT methods to get insight in chemistry and materials, while this was still not accepted at all in the chemical community. 

Their PhD students and post-docs as well as many other academic groups continue to contribute to the development of ADF as well as the its periodic companion, BAND. More recently a tight-binding (DFTB) module has been added, to deal with (both molecular and periodic) systems of 1000s of atoms. In collaboration with the van Duin group ReaxFF, employing reactive atomistic potentials, has been implemented and optimized enabling the study of larger, more complex systems at longer time-scales. The post-QM method COSMO-RS for thermodynamic properties of fluids and solutions has been implemented with academic groups in collaboration with industry.

From its inception in the 1970s, ADF and BAND have been targeting chemical bonding analysis and spectroscopic properties. In particular for inorganic systems where the fragment-based approach, Slater orbitals and efficient relativistic treatment (ZORA) are particularly suitable. In an overview talk, we will briefly discuss the technicalities of ADF, BAND and the other modules and show applications by recent research papers from the literature. A short demo will be given of the integrated graphical interface for the ADF Modeling Suite, after which attendees get started with hands-on examples and exercises.

Participants should bring their own laptop and pre-install ADF. Besides from the standard tutorials and introductory examples, everyone is encouraged to get started with studying their own system of interest.

About the Speaker: 
Dr. Fedor Goumans has a broad background applying computational chemistry in many different fields. After obtaining his masters in organic photochemistry, where he first combined theory with experiment, Fedor undertook his PhD research in computational chemistry at the VU University in Amsterdam within the experimental group of Prof. Koop Lammertsma. During his PhD he studied many different topics: scrutinizing the factors influencing ring strain with high-level calculations and conceptual quantum chemistry, QM/MM calculations on transition metal catalyzed metathesis to understand chiral induction, understanding photochemical dissocation from quantum dynamics on a TDDFT-generated PES, rationally designing catalytic polymerization of phospha-alkynes, and the electronic properties of organic polymers.

He received his PhD in 2005 and went on to post-doc at University College London to computationally study astrochemical reactions on surfaces in the experimental group of Dr. Wendy Brown. He developed and tested transition state search methods within DL-FIND / ChemShell for studying reaction mechanisms on surfaces within the embedded cluster formalism (QM/MM). He also studied electron attachment processes and cluster nucleation rates in the interstellar medium. 

In London, Fedor also started working on quantum tunneling, with the instanton formalism, to get more accurate reaction rates involving hydrogen atoms at 10-20K in dense molecular clouds. During a 3-year independent fellowship at Leiden University (2008-2011) he further developed and applied these methodologies. Fedor joined SCM in 2012 as business developer, talking to scientists interested in developing and/or applying computational chemistry.

Please click here for the presentation slides.

No of Participants: 25

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