Newsletter May 2016
Contents summary
- Conferences, seminars and workshops
- First Tom Ziegler Award
- ADF2016.103 subrelease
- Research highlights
Conferences, seminars and workshops
There are plenty of events coming up. We would love to talk to you in person about the capabilities of the ADF Modeling Suite as well as collaboration options at one of these opportunities.
The 2-day hands-on ReaxFF workshop in London will feature world-leading expert Adri van Duin and other external experts. The workshop will focus on trajectory analysis and reparameterization. There are limited spots for industrial participants at a nominal fee.
Upcoming events
| 5-9 June | 99th Canadian Chemistry Conference (Tom Ziegler award; invited talks by Stan van Gisbergen & Evert Jan Baerends) |
| 1 July | 1-day hands on ADF workshop, NCHC, Hsinchu, Taiwan (Fedor Goumans, register) |
| 4-6 July | Expo: Australian symposium on Computationally Enhanced Materials Design (ACEMD), Sydney (Fedor) |
| 8 July | 1-day hands on ADF workshop, A* CRC, Singapore (Fedor, register) |
| 19 August | Informal seminar at Penn State (Ole Carstensen & Fedor) |
| 21-23 August | Expo: ACS Fall meeting Philadelphia (Ole & Fedor) |
| 26 August | Informal seminar at Caltech (Ole & Fedor) |
| 28 August – 2 September | Expo + talks: Theory and Applications of Computational Chemistry (TACC), Seattle (Fedor & Thomas Soini) |
| 5 – 7 September | Expo + talk: International Conference on Advanced Materials Modelling (ICAMM), Rennes (Ole) |
| 5 – 7 September | Talk + demo: Multiscale Simulation: from Materials through to Industrial Usage, Dublin (Thomas) |
| 27-28 September | 2-day hands on ReaxFF workshop, Imperial College London (Ole & Fedor, with Adri van Duin and others) |
| 13-16 November | Expo: American Institute of Chemical Engineers annual meeting, San Francisco (Ole & Fedor) |
First Tom Ziegler Award
To keep remembering Tom Ziegler’s enormous contributions to DFT methods and applications in chemistry, the Tom Ziegler Award will be awarded every year to a scientist residing in Canada who has made a distinguished contribution to computational or theoretical chemistry while working in Canada.
Befittingly, the first award will be handed to his former PhD student Tom Woo at the 99th Canadian Chemistry Conference, where a special session Celebrating the Life and Science of Tom Ziegler will be held, with invited talks by ADF founding father Evert Jan Baerends and others. Our CEO Stan van Gisbergen will give invited talks in the Advances in Computational Modeling of Structure and Reactivity session.
ADF 2016.103 Subrelease
Since our 2016 release in March a few bugs have been fixed and the default Linux IntelMPI binary has been made compatible with the Cray XC series. We encourage users to download our latest stable subrelease, ADF2016.103 to get the best user’s experience. As always, we encourage any feed-back, in particular about any problems you may encounter.
Research highlights
A small selection of recently published papers using ADF. Contact us if you have a recent paper which would be worthwhile highlighting on our website.
Efficiency of Ru dyes in DSSCs
Key concepts: bonding analysis,DSSCs, TDDFT
Analyzing substituent effects
Key concepts: bonding analysis
Hydrogen embrittlement of steels
Key concepts: GCMC, materials science, oil & gas, ReaxFF
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