Theoretical and Computational Chemistry Research Group
Welcome to the webpage of our team at Heidelberg University.
We are a newly established junior research group at the
Interdisciplinary Center for Scientific Computing (IWR) and
associated with the Dreuw Group.
Publications
Discover our latest research contributions to theoretical and computational chemistry.
Our Research
Our research spans key areas in theoretical and computational chemistry, including multiscale modeling, molecular thermodynamics, chemical reactivity, and the associated software development. The following spotlights provide a brief overview of the topics that drive our work.
Multiscale Modeling
We develop heirarchical workflows that combine quantum mechanics, force-fields, and machine learning potentials to study complex molecules.
Computation-Aided Analytics
Through efficient spectroscopic simulations, we are working towards enhancing experimental chemical analysis with predictive computational techniques.
Software Development
Our group develops academic open-source tools like CREST to make advanced computational chemistry methods accessible and automated for researchers.
Molecular Thermodynamics
We research techniques to describe free energy landscapes and the thermodynamic stability of molecular systems. A key quantity here is the absolute molecular entropy.
Chemical Space Exploration
The methods developed in our group enable efficient and automated exploration of chemical space; from molecular conformations, to protonation sites and tautomerism, up to chemical reactivity.
Get in touch
As a newly established group, we are located at the Interdisciplinary Center for Scientific Computing (IWR)
at Heidelberg University.
We have several interesting undergraduate and thesis projects available.
If you are interested in our work, please feel free to reach out!
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Address
Interdisciplinary Center for Scientific Computing (IWR)
Ruprecht-Karls University Heidelberg
Im Neuenheimer Feld 205
69120 Heidelberg
Germany -
Email
research@philipp-pracht.de
philipp.pracht@iwr.uni-heidelberg.de
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Social
University Links
Funding
We gratefully acknowledge the support of our research by our funders:
