Open Positions: Motivated and molecular simulations inclined Ph.D. and M.Sc. students always welcome!

group


We shall not cease from exploration
And the end of all our exploring
Will be to arrive where we started
And know the place for the first time.

[ T. S. Eliot ]

News



August 13, 2020

JCP just published our review article where we provide a practical guide how to effectively account for electronic polarization in molecular simulations via charge scaling. Bottom line - the future of charge scaling is bright but there is a lot of work still in front of us!

science

Duboue-Dijon E., Javanainen M., Delcroix P., Jungwirth P., Martinez-Seara H.:
A practical guide to biologically-relevant molecular simulations with charge scaling for electronic polarization.
Journal of Chemical Physics 153: 050901, 2020.


June 5, 2020

How is a metal formed? With colleagues from the Fritz-Haber Institute, the Berlin synchrotron BESSY II, USC Los Angeles, and Charles University in Prague we used liquid microjet photoelectron spectroscopy and ab initio molecular dynamics to map at the molecular level the electrolyte-to-metal transition in alkali metal–liquid ammonia solutions. In other words we followed in detail how the excess electrons liberated from the alkali metal change from blue localized solvated electrons to delocalized species rendering the solution a bronze-gold metallic sheen. Watching these spectacular solutions one gratefully realizes that science cane be not only exciting but also beautiful.

science

Buttersack T., Mason P.E., McMullen R.S., Schewe C., Martínek T., Březina K., Crhan M., Gomez A., Hein D., Wartner G., Seidel R., Ali H., Thurmer S., Maršálek O., Winter B., Bradforth S.E., Jungwirth P.:
Photoelectron spectra of alkali metal–ammonia microjets: From blue electrolyte to bronze metal.
Science 368 (6495): 1086-1091, 2020.


April 21, 2020

pavel


April 12, 2020

Review of Scientific Instruments has published an Editorial Highlight (which they call Scilight) about our article therein. This paper summarizes our development of a refrigerated liquid ammonia microjet apparatus which we then used with our Berlin and USC colleagues to measure at the BESSY II synchrotron photoelectron spectra of alkali metal - liquid ammonia solutions (to be published - stay tuned). This is what happens if you give a theoretical group a bit of lab space...

experiment


December 12, 2019

Congratulations to the winners of the 2019 Martina Roeselova Memorial Fellowship!

With the help of all the private donors and IOCB Tech we are happy to support four bright young scientists/parents and their families - Lenka Ťupová from the Charles University, Faculty of Pharmacy in Hradec Králové, Jaroslava Nováková from the Charles University, Faculty of Mathematics and Physics in Prague, Aneta Ledererová from the Masaryk University, Faculty of Medicine in Brno, and Miroslav Dvorský (first ever father to be awarded!) from the Institute of Botany of the Academy in Třeboň. Big thanks to all who contributed with their money, time, and advice!

cluster


December 5, 2019

There are no free lunches...well, maybe except when including electronic polarization effects into nominally non-polarizable force field molecular dynamics simulations via charge scaling. Feel free to taste this free lunch and have a look at our Charge Scaling Manifesto, where we outline with Brian Kirby from Cornell University the basic physics behind charge scaling and point to recent successes and pitfalls. And of course feel free to join the ever growing crowd of charge scaling simulators!

cluster


December 3, 2019

Congratulations to the winners of the Dream Chemistry Award 2019!

This year's TOP 5 Dream Chemistry Awards go to Yujia Qing (Oxford U) - who is the absolute winner of the competition organized jointly by IOCB Prague and IPC Warsaw, as well as to Hannes Mikula (TU Wien), Jeffrey Martell (U Wisconsin), Yoeri van de Burgt (TU Eindhoven), and Emiliano Cortes (LMU Munich). Congrats to all and big thanks to Bara and her team for organization, to Robert and all jury members for evaluation work, and to IOCB and IOCB Tech managment for support!

cluster

cluster



April 9, 2019

Our group is inspecting the newly installed computer cluster - the biggest in IOCB so far with over 240 nodes - all fresh from the owen. Thank you very much European Union for grant support of 2 M € from the Structural Funds!

cluster


March 9, 2019

Thanks to everybody for making our annual group seminar/teambuilding at the top of the highest Czech mountain Sněžka a success - meaning we did not loose anybody despite the hurricane up there :). When we passed the group with Tibetian flags commemorating the 60th anniversary of the failed uprising against Chinese rule it really felt like we were in the Himalayas!

Snežka