Forthcoming Events

21.05.2018 - 25.05.2018, CECAM-ES, Madrid, Spain
26.05.2018 - 26.05.2018, Universität Zürich Zentrum , KOH -B-10 Rämistrasse bei 71, Zürich

News

Ursula Keller: Nomination for European Inventor Award 2018Ursula Keller is nominated for the Lifetime Achievement Award for Ultrafast pulsed Lasers
New scientific highlights- by MUST PIs Ursula Keller, Thomas Feuer, Majed Chergui, Hans Jakob Wörner, Jean-Pierre Wolf and Ursula Röthlisberger
ERC Advanced Grants for Ursula Keller and Ruth Signorell- a major success for women scientists in the NCCR MUST
ETH WPF General Assembly - 28 March 2018Video-conferencing in Zürich and Lausanne
Thomas Feuer: Vortrag über THz Strahlung (in German)- in der Physikalischen Gesellschaft Zürich (PGZ)
Ursula Keller awarded the IEEE Photonics Award 2018 -for her work as a pioneer in the field of ultrafast lasers
Jean-Pierre Wolf to Receive ZEISS Research Award - for his groundbreaking application of laser pulses in researching the earth’s atmosphere
Majed Chergui elected to the Royal Academy of Sciences of Spain - as successor to Ahmed Zewail (1999 Chemistry Nobel Laureate)
GAP-Biophotonics with Jean-Pierre Wolf-visited by the Grand Conseil of Geneva
Special Issue of Structural Dynamics on the NCCR MUST- with 10 reviews and 2 perspectives
First time resolved Pilot Experiment by SwissFEL (30.11.2017)Semiconductor to metal transition in Ti3O5 nanocrystals
The world's shortest laser pulse- pulse duration of 43 attoseconds (Hans Jakob Wörner)
Sicherer durchs Gewitter fliegen- flying safely through lightning (Jean Pierre Wolf)

Fitting wizard published

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Florent Hédin, Krystel El Hage, and Markus Meuwly have developed a comprehensive computing environment (Fitting Wizard) for optimizing nonbonded interactions for atomistic force fields of different qualities. The Fitting Wizard supports fitting of standard PC-based force fields and more physically motivated multipolar (MTP) force fields. A broader study including 20 molecules ranging from N-methylacetamide and benzene to halogenated benzenes, phenols, anilines, and pyridines yields a root mean squared deviation for hydration free energies of 0.36 kcal/mol over a range of 8 kcal/mol. It is furthermore shown that PC-based force fields are not necessarily inferior compared to MTP parametrizations depending on the molecule considered.

The Fitting Wizard was supported by the IPP-program of the NCCR MUST (link below).

Hédin, F., K. El Hage and M. Meuwly (2016). A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations. J. Chem. Inf. Model. 56: 1479-1489. (10.1021/acs.jcim.6b00280)


Download Meuwly-2016 (1.95 MB)
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