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Profile
| Academic position | Full Professor |
|---|---|
| Research fields | Theoretical Chemistry: Electron Structure, Dynamics, Simulation,Physical Chemistry of Molecules, Liquids and Interfaces, Biophysical Chemistry |
| Keywords | coupled cluster, catalysis, excited states, semiempirical MO theory |
Current contact address
| Country | Germany |
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| City | Bayreuth |
| Institution | Universität Bayreuth |
| Institute | Bayerisches Zentrum für Batterietechnik |
Host during sponsorship
| Prof. Dr. Rodney J. Bartlett | Quantum Theory Project, University of Florida, Gainesville |
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| Start of initial sponsorship | 01/03/2016 |
Programme(s)
| 2015 | Feodor Lynen Research Fellowship Programme for Postdocs |
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Publications (partial selection)
| 2017 | JT Margraf, DS Ranasinghe, RJ Bartlett: Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets. In: Phys. Chem. Chem. Phys., 2017, 9798 |
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| 2017 | DS Ranasinghe, JT Margraf, Y Jin, RJ Bartlett: Does the ionization potential condition employed in QTP functionals mitigate the self-interaction error?. In: Journal of Chemical Physics, 2017, 034102 |
| 2016 | Johannes T Margraf, Daniel Claudino, Rodney J Bartlett: Determination of Consistent Semiempirical One-Center Integrals based on Coupled-Cluster Theory. In: Molecular Physics, 2016, |
| 2016 | Johannes T Margraf, Prakash Verma, Rodney J Bartlett: Ionization Potential Optimized Double-Hybrid Density Functional Approximations. In: Journal of Chemical Physics, 2016, 104106 |
| Johannes T Margraf, Ajith Perera, Jesse J Lutz, Rodney J Bartlett Single Reference Coupled Cluster Theory for Multi-Reference Problems . In: Journal of Chemical Physics, , |