Home Page of Matthias Bickelhaupt

In my group, we develop chemical theories and methods for rationally designing molecules, nano-structures and materials as well as chemical processes toward these compounds, based on quantum mechanics and computer simulations. An essential part of these efforts is theory-driven experimentation, the application of our theories and models in cooperation with experimental groups. 

My scientific activities comprize four main directions of research that are intimately connected and reinforce each other: 1) Structure and Chemical Bonding in Kohn-Sham Density Functional Theory (DFT), 2) Molecular Recognition and Theoretical Biochemistry, 3) Elementary Chemical Reactions [see: Activation Strain modelPyfrag], and 4) Fragment-oriented Design of Catalysts. For a publication analysis, go to my ResearcherID and click on Citation Metrics. For selected publications, click here, or visit the cover gallery.


News and Information   [see also News Archive]

> Ayush Narsaria has successfully defended his thesis “Capturing Lost Photons: Chemical Design Principles to Model Near-Infrared Absorbing Organic Dyes" in an online zoom session organized by the Beadles’s Office of Vrije Universiteit Amsterdam. Congratulations to the new Doctor! After the defense, there were “virtual drinks" & congratulations in a separate Zoom After Party. Dr. Narsaria (upper right corner in the zoom window) has meanwhile joined the prestigious Shell Research Lab in Bangalore, India. [18 June 2018]


CBOND2020 has been postponed to 2022 and will take place as CBOND2022 from 20 till 23 September 2022 in Amsterdam, The Netherlands. We aim at keeping both time schedule and venue unchanged and in the same week of September but, at this point, we have to renegotiate with our campus organization. More information is published as soon as the new reservation has been completed.

The primary objective of CBOND2022 is the exchange of the latest developments and ideas in the field of chemical bonding. On Monday, the day before the main conference begins, CBOND2022 will have a school for PhD students on Kohn-Sham molecular orbital (MO) theory and the associated canonical energy decomposition analysis (EDA), as implemented in the ADF program. This school will have lectures in the morning and a hands-on computer lab in the afternoon. 


> The completely new PyFrag 2019 program by Sun et al. has been released (see article in J. Comput. Chem.). It automates and reduces the time-consuming and laborious task of setting up, running, analyzing, and visualizing computational data from reaction mechanism studies to a single job (see documentation and code repository).

PyFrag 2019 resolves three main challenges associated with the automatized computational exploration of reaction mechanisms: 1) the management of multiple parallel calculations to automatically find a reaction path; 2) the monitoring of the entire computational process along with the extraction and plotting of relevant information from large amounts of data; and 3) the analysis and presentation of these data in a clear and informative way. Note that PyFrag 2019 is compatible not only with ADF but also with GaussianTurbomole and ORCA. [5 June 2019]


> The Theoretical Chemistry group has been rated excellent and awarded the maximum score by an international Chemistry Review Committee, which has assessed chemistry research at universities across the Netherlands. The Committee describes the Theoretical Chemistry group at Vrije Universiteit Amsterdam as: "A top leading research group both nationally and worldwide, with an outstanding reputation for its innovative and exceptionally high quality research". [2011]


© Bickelhaupt 1997-1999, 1999-2003, 2003-2014, 2014-2020