News Archive


New PyFrag by Xiaobo Sun and Thomas Soini

Xiaobo Sun and Thomas Soini have developed and released a completely new, rewritten version of PyFrag. The PyFrag 2017 program is a wrapper for the Amsterdam Density Functional (ADF) package which facilitates routine explorations and analyses (in terms of user-defined fragments) of one- or multidimensional potential energy surfaces with the ADF program. PyFrag enables in particular a user-friendly analysis of reaction paths in terms of the extended Activation Strain model of chemical reactivity. For more details, click here [16 October 2017].

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Dr. Renato Pereira Orenha

> Today, Renato Pereira Orenha has successfully defended his thesis “Computational Study of Ruthenium–Nitrosyl Compounds”. After the defense, there were drinks at The Basket. [5 October 2017]

Dr. Renato Pereira Orenha and his PhD Committee


Dr. Juan Pablo Martínez López

> Today, Juan Pablo Martínez has successfully defended his thesis “Reactivity of Fullerenes, Endohedral Metallofullerenes, and Nanotubes, and their Possible Application in Solar Energy Conversion”. After the defense, there were drinks at The Basket. [17 May 2017]

Juan Pablo Martinex after defense 17 May 2017


Matthias Bickelhaupt Member ARC CBBC

> Matthias Bickelhaupt has been selected member of the Advanced Research Center Chemical Building Blocks Consortium (ARC CBBC). This national top research institute was founded in 2016 and brings together the academic and industrial strengths of the Netherlands in the field of molecular sciences, and thus connects the various interdisciplinary experts of Dutch knowledge institutions with each other and with industry. Academic researchers from different areas, including Theoretical Chemistry, will collaborate closely with industry to develop sustainable solutions in the medium and long term, such as, new chemical processes and building blocks for functional materials, coatings and energy carriers.  [Dec 2016]


Dick Stufkens Prize 2016 for Lando Wolters

The Dick Stufkens Prize 2016 for the best PhD thesis of the Holland Research School of Molecular Chemistry (HRSMC) has been awarded to Dr. Lando P. Wolters; see news items on websites of HRSMCVrije Universiteit Amsterdam, and Faculty of Sciences. [17 Nov 2016]

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Lecture Ken Houk

On Wednesday 26 October 201616.00Professor Ken Houk of (Chemistry, UCLA) will present the AIMMS / HRSMC / ACMM keynote lecture in the Auditorium of the new O|2 building on the VU campus. The title of the lecture is "Dynamics and Mechanisms of Organic Reactions. Drinks afterwards. For more details, click here. [15 Oct 2016]

Ken-Houk


Prof. Dr. Jan Kubelka, Visiting Professor

Prof. Dr. Jan Kubelka is visiting professor in our group since 1 May 2016. He will be working among others on SN2@element reactions and extended-structure problems. [May 2016]

Zakaria Boughlala in ACS Video Pitch

Zakaria Boughlala speaking about his work on alkali metal cation affinities (AMCAs) in a video of the ACS Scientific Video Lab. [March 2016]


Dr. Lando Wolters

> Today, Lando Wolters has successfully defended his thesis “Chemical Bonding and Catalysis: Molecular Orbital Perspectives on Catalyst Design and Halogen Bonds”. [22 March 2016]

ADF Workshop at USP-Ribeirão Preto

> The ADF Computational Chemistry Workshop was held successfully from 17 - 20 November 2015 at the University of São Paulo in Ribeirão Preto, Brazil.  [November 2015]



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