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Solvation effects have a decisive influence on mechanisms and rates of chemical reactions in solution. Therefore, their accurate modeling is of central importance in computational quantum mechanical investigations of chemical reactions, especially for catalytic reactions in solution like hydrogen production, CO2 conversion, biomass conversion, electrocatalysis, and processes in fuel cells.

The goal of the project is to develop and apply a novel accurate, yet efficient computational model of solvent effects which reflects the atomistic structure of the solvent. This challenging problem will be tackled with an interdisciplinary approach, combining expertise from quantum chemistry, computa­tional materials science, and computer science of the project partners TU München (Scientific Computing, Catalysis Research Center) and Northwestern University (Chemistry Department). A hybrid approach will be implemented that combines a quantum-mechanical description of the solute with a direct statistical microscopic description of a molecular solvent. The structure of the solvent will be determined via the Born-Green-Yvon (BGY) hierarchy of integral equations for solvent (pair) distribution densities. Structural properties of the solute, essential for modeling reactions in solution in the ground and excited states, will be determined in this way. The high-performance computing demands of the method will be tackled by efficient numerical and scalable parallel algorithms.

This new model of solvation will supersede state-of-the-art continuum sol­vation models and will be more cost effective than models that rely on dynamic simulations with quantum mechanical forces. The capabilities of this novel computa­tional strategy will be showcased for catalytic processes at metal nano­particles in solution, including photocatalytic production of hydrogen from water and electrochemistry, as well as on actinide com­plexation chemistry in solutions of finite ionic strength.

01-01-1970
14.02.17

Registration now open: IGSSE Forum 2017

29-31 May 2017, TUM Science and Study Center Raitenhaslach, Burghausen

25.04.17

EuroTech postdoc workshop: Success in academia?

20-22 September 2017, Technical University of Denmark, Lynby Campus

18.04.17

Project team ROLITOS in a German documentary

10 May 2017, 11.30 pm Suedwestrundfunk (TV)

30 May 2017, 10.30 pm Bayerischer Rundfunk (TV)

11.04.17

Apply now: McKinsey 'Forschergeist' symposium

9-11 June 2017, Berlin

For doctoral researchers and postdocs!

10.04.17

Register now: ICMSB 2017

26-28 July 2017, TUM Study and Science Center, Raitenhaslach

14.02.17

Registration now open: IGSSE Forum 2017

29-31 May 2017, TUM Science and Study Center Raitenhaslach, Burghausen

05.06.16

10th IGSSE Forum

Smart cooperation - science and technology in, with and for society

15.12.15

The Science of Cooking

Doctoral Candidates explore the Secrets of a great Dinner

26.11.15

ATUMS@IGSSE

Having heard of a great Canadian Kick-Off Meeting, everyone at IGSSE was thrilled to welcome the...

20.11.15

Breakfast at IGSSE´s

Meet the IGSSE team every other month! All the things IGSSE members wanted to asked but never dared...

13.10.15

Save the Date: Canadian ATUMS Speaker on "Global Science- Global Career"

26. November 2015, 6-8 pm, IAS Faculty Club, Garching Campus

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Monday, 03. April 2017
1st ExaHyPE Colloquium
3 April 2017, 1pm-5pm, Leibniz Supercomputing Centre, Garching Campus