The SCM team

The entire SCM staff is passionate about empowering your research with our computational chemistry tools. Our senior software developers and technical business staff all have a PhD in theoretical chemistry. With decades of experience in developing and using our Amsterdam Modeling Suite, the SCM team offers excellent technical support to beginning and experienced users alike. We are keen on making computational chemistry work for you, so we love to discuss how:

the Amsterdam Modeling Suite can tackle your modeling needs
we may collaborate in an EU project
we can assist you with implementing new functionality

Prof. Evert Jan Baerends – Founder and Scientific Adviser As one of the original authors of ADF, Prof. Baerends has overseen many improvements in ADF and BAND by his students and post-docs. With a strong grasp of theory and applications, he has been widely recognized by experimentalists and theoreticians alike (H-index 90) for his visionary work to use computational methods to gain insight in chemistry and materials. As one of SCM’s partners, Evert Jan still acts as a scientific adviser.

Dr. Stan van Gisbergen – CEO Under supervision of Prof. Baerends and the late Prof. Snijders, Stan implemented TDDFT in ADF, winning the 1998 DSM award for best Ph.D. Chemistry and Chemical Technology thesis in The Netherlands. Stan worked for two more years as a post-doc speeding up ADF before joining SCM, where he has been the CEO since 2001. Stan oversees the development and marketing of the Amsterdam Modeling Suite by initiating, stimulating, and facilitating academic and business collaborations.

Sorana Burcusel – Customer Support Officer After Sorana finished her Chemistry studies she has worked for over 2 decades as (sales) manager and technical sales representative for various scientific companies in Romania. She joined SCM in 2021 to support all our users and partners with their price quotes, invoices, and license files.

Mrs. Kitty Kleinlein – Office Manager Kitty had been our office manager from 2003-2006. She rejoined SCM in 2013 to help out with various office-related matters such as financial administration.

Dr. Fedor Goumans – Chief Customer Officer Fedor has been applying computational chemistry to various areas during his M.Sc., Ph.D. (2005), and post-doc, mostly in experimental groups (photochemistry, organometallics, astrochemistry). He also appreciates the difficulty of software development after his VENI project in the theoretical chemistry group in Leiden. Fedor joined SCM in 2012, where he works with users, developers, and partners. He loves to discuss your research problems and learn which improvements you would like to see in our next AMS release.

Dr. Sergio López López – Scientific Partner Manager Sergio obtained his Ph.D. summa cum laude (2007), studying computationally the photodissociation of van der Waals complexes. Subsequently, he worked on development of the quantum dynamics MCTDH code for three years (Potsdam & TU München). Sergio then moved to London, where he worked as researcher and lecturer at the UCL and as senior scientist for Quantemol. He joined SCM in 2014 as scientific partner manager, to streamline collaborations including EU projects. Sergio also facilitates improving development processes for the Amsterdam Modeling Suite.

Dr. Ole Carstensen – Support Scientist Ole modeled the dynamics of photoswitchable molecules, receiving a Ph.D. in 2014 with Prof. Hartke in Kiel. He then joined SCM as a support scientist. Ole has been working on improving usability (graphical interface, scripting) and implementing new functionality in ReaxFF. His role is currently more focused on helping existing and potential customers to be successful with their advanced scientific applications. Ole also works on the marketing materials and represents SCM at conferences and workshops.

Dr. Thomas Soini – Support Scientist

Thomas obtained his Ph.D. in the group of Prof. Rösch at the TU München. He was studying transition metal clusters with DFT methods with reduced self-interaction and working as main developer of the program ParaGauss before joining SCM in 2015. Thomas has been working on improving our electronic structure engine and geometry optimizer. He helps our users with setting up scripts and works on advanced case studies. You can also find Thomas at conferences and teaching workshops across the globe.

Dr. Olivier Visser – Software Developer Olivier obtained his Ph.D. in 1992 in relativistic quantum chemistry with Prof. Nieuwpoort in Groningen. His interests moved from traditional research work to software development, leading to postdoc positions in Groningen and Amsterdam. At the VU he started working on the ADF parallelization project, joining SCM in 1995. The last decade Olivier primarily develops and supports the integrated graphical interface (GUI) for the Amsterdam Modeling Suite.

Dr. Erik van Lenthe – Software Developer Erik developed the efficient and accurate ZORA method for dealing with relativistic effects, resulting in his Ph.D. in 1996. In subsequent post-docs with Prof. van der Avoird (Nijmegen) and Prof. Baerends, he implemented relativistic methods for EPR, NMR and TDDFT. Since joining SCM in 2003 he has also become involved in basis sets and density fitting, hybrid functionals and other detailed algorithms inside ADF, as well as the post-ADF fluid thermodynamics module COSMO-RS.

Dr. Alexei Yakovlev – Software Developer Alexei extensively worked on modeling zeolite catalysis (Ph.D. 1999 with Zhidomirov, Novosibirsk, post-doc with Prof. van Santen, TU Eindhoven) before joining SCM as a scientific software developer. Alexei optimizes and implements algorithms in ADF, DFTB, and ReaxFF. He is also our primary expert on many technical aspects of the Amsterdam Modeling Suite: optimizing hardware performance, debugging, porting, linking & packaging, merging code from external developers and much more.

Dr. Pier Philipsen – Software Developer Pier’s thesis work (“Solids and Surfaces”, 2006 with Prof. Baerends) significantly improved our periodic DFT code BAND. After a few years in other software companies, Pier returned to SCM to continue development in BAND. He works on all aspects of the code, including speed-ups, the graphical interface, technical details and new features. Pier is also involved in DFTB, in particular periodic calculation and DFTB parametrization against BAND data.

M.Sc. Mirko Franchini – Software Architect Mirko worked on Green’s functions for electronic transport in mesoscopic systems, receiving his M.Sc. in theoretical physics in 2011. Mirko has implemented many important technical improvements in ADF and BAND. Besides working on technical aspects in ADF and BAND he is involved in improving the documentation, refactoring the SCM code, and the product development roadmaps.

M.Sc. Hans van Schoot – Software Developer Hans studied metadynamics during his Bachelor and implemented GPU acceleration in ADF during his Masters, obtaining a M.Sc. in theoretical chemistry at the Vrije Universiteit in 2012. He joined SCM just after that as a software developer. Hans works on various technical projects (porting, debugging, continuous integration and testing, python scripting) within the Amsterdam Modeling Suite.

M.Sc. Laurens Groot – Software Developer Laurens received his M.Sc. in theoretical chemistry in 2015, improving MO level diagram visualization with ADFGUI. At SCM he continues to work on implementing new features and improving the usability of our graphical user interface.

Dr. Robert Rüger – Software Architect Robert studied theoretical physics at the University of Frankfurt, working mostly with Monte Carlo methods in statistical and solid state physics for his B.Sc. and M.Sc. degrees. At SCM he developed and implemented fast approximate exited state methods during his Ph.D., which he successfully defended in 2018. Besides working on DFTB, Robert has worked out and developed the AMS driver concept, which can be used with any computational engine. He also oversees the software architecture in AMS.

Dr. Nick Austin – Software Developer Nick completed his PhD with Prof. Sahinidis at Carnegie Mellon University, working on Methodologies for computer-aided molecular and mixture design. At SCM, he is extending the COSMO-RS and COSMO-SAC capabilities in the Amsterdam Modeling Suite to deal with much larger systems such as polymers. Nick also implemented fast property prediction and sigma profile estimation methods and solvent mixture optimization tools.

Dr. Tomáš Trnka – Software Developer Tomáš obtained his PhD in biomolecular chemistry with Prof. Koča at the Masaryk University in Brno where he worked extensively on QM/MM and ReaxFF methods. At SCM, he is accelerating molecular dynamics, so that much longer timescales are accessible. Tomáš is also adding more useful MD functionality to our AMS driver for usage with other codes as well as with ReaxFF.

Dr. Matti Hellström – Product Developer Matti received his PhD from Uppsala University in 2015, and was a postdoc at the Ruhr-University Bochum and the University of Göttingen. His research has benefited from DFT, DFTB, ReaxFF, and machine learning potential calculations. Matti joined SCM in 2018 as a Marie Curie fellow (MALeR) to integrate machine learning methods into the Amsterdam Modeling Suite. Currently he works on improving the usability of the Amsterdam Modeling Suite.

Dr. Nestor Aguirre – Software Developer After his undergraduate studies in Colombia, Nestor obtained his PhD at the National Research Council in Spain and has held postdoctoral positions at the Autonomous University of Madrid and Los Alamos National Laboratory, before joining SCM in 2020. Nestor has developed and applied computational chemistry methods in many different fields. In Amsterdam he is integrating atomistic, mesoscale, and continuum scale methods for the multi-scale chemical reactor simulation platform developed by the ReaxPro consortium.

Dr. Rosa Bulo – Software Developer Rosa obtained her PhD combining experiments with computational chemistry at the VU University in Amsterdam. She got more interested in developing new methods for advanced applications, in particular QM/MM. After postdocs at the ETH and BASF she obtained a VENI fellowship at the VU, did another postdoc in Lyon, and worked as assistant professor at Utrecht University. At SCM she currently works on unifying and improving the various multi-layer methods in the Amsterdam Modeling Suite, also as part of S4CE.

Dr. Bas Rustenburg – DevOps Engineer Bas received his M.Sc. cum laude in drug discovery (2013, VU Amsterdam) and his PhD in Physiology, Biophysics, and Systems Biology (Weill Cornell Medicine, 2019). At SCM he is improving the testing and deployment of the Amsterdam Modeling Suite.

Dr. Franco Egidi – Software Developer Franco earned his PhD in Chemistry at the Scuola Normale Superiore (SNS), Pisa, Italy, modeling of electric properties and Raman spectra of molecules in solution. He later worked as a post-doc at the University of Washington (USA) on two-component relativistic effects before returning to SNS as a researcher where he was involved in the implementation the QM/FQ polarizable force field model in the Amsterdam Modeling Suite. He joined SCM in 2021.

M.Sc. Felix Schmalz – EU Fellow Felix studied energy engineering at the RWTH Aachen University, where he came across combustion chemistry in the group of Prof Leonhard. In 2018, he received his M.Sc. for improving reaction rate predictions using molecular dynamics. He is co-developer of the ChemTraYzer tool. Felix works at SCM as a PhD student in the AutoCheMo EU project to simplify complex reaction mechanisms.

M.Sc. Leo Komissarov – EU Fellow Leo pursued his B.Sc. with the Sauer group at the HU Berlin on step edges of ceria surfaces, and his M.Sc. at the TU Berlin on MD studies of liquid crystals. Leo works at SCM as a PhD student in the AutoCheMo EU project on application-driven automated ReaxFF force field parametrization.

M.Sc. Michael Freitas Gustavo – EU Fellow Michael is a chemical engineering graduate from the University of the Witwatersrand, and obtained his M.Sc. from the Budapest University of Technology and Economics in the determination of rate constants in complex reaction networks. He is now extending his work to the reparameterization of ReaxFF and other parameterized models. He works at SCM as a PhD student in the AutoCheMo EU project.

M.Sc. Gabriel Rath – EU Fellow Gabriel obtained his M.Sc. in Chemistry with Nanotechnology from Heriot-Watt University studying methods to improve the computational handling of asymmetric proton-coupled electron transfer reactions in charged oxalic acid oligomers. At SCM, he is a PhD student in the AutoChemMo EU project where he is working on CIMCI, a new, black-boxable method for handling molecular anharmonicity with Monte Carlo integration.