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Daniel Rohr, Ph.D.
Theoretical Chemist

Rice University
Department of Chemistry
PO Box 1892 MS 60
77251-1892 Houston, TX

Phone: +1 713 348 2678


Scientific Career

Dr. Daniel Rohr is an interdisciplinary scientist. He has been trained in Chemistry and Mathematics and is currently working in the field of theoretical Physics and Chemistry. He develops theories and methods to be used by Computational Chemists to simulate matter at a molecular level.


Since November 2011, Dr. Daniel Rohr is a fellow of the German National Academy of Sciences - Leopoldina. He works as a post-doc in the group of Prof. Gustavo Scuseria at the Rice University in Houston, TX, USA. His main research interest is the development of methods that go beyond the recently developed Projected Quasiparticle Theory (PQT).

From July 2011 to October 2011, Dr. Daniel Rohr was employed as a post-doc at the Fritz-Haber Institute of the Max-Planck-Society in Berlin, Germany. He implemented Density Matrix Functional Theory (DMFT) in the FHI-aims code. He also collaborated on a project comparing RPA with GW.

From April 2011 to June 2011, Dr. Daniel Rohr was employed as a post-doc at the Max-Planck-Institute for Micro Structure Physics in Halle (Saale), Germany. He implemented the Optimized Effective Potential (OEP) method for the Random Phase Approximation (RPA). This allowed for the first time to investigate the RPA potential of molecules.

In March 2011, Dr. Daniel Rohr was employed as a senior researcher in the group of Dr. Christoph Jacob at the Karlsruhe Institute of Technology. The research focuses on the unambiguous determination of the optimized effective potential for orbital dependent functionals.

From April 2009 until February 2011 Daniel Rohr was a fellow of the German Research Foundation (DFG). He worked as a post-doc in the group of Prof. Katarzyna Pernal at the Institute of Physics of the Technical University in Łódź, Poland. His focused on the development of accurate and efficient Density-Matrix Functionals for the description of bond breaking and bond forming processes.

In a collaboration with Prof. Andreas Savin from the University Pierre et Marie Curie (Paris 6) Dr. Daniel Rohr has continued his work on Optimized Effective Potentials (OEP).

In addition, his interest in calculating frequencies from QM/MM methods has been resurrected. He collaborated with a group in Łódź that combines experiments with computational methods to investigate isotope effects.

Dr. Daniel Rohr co-supervised the PhD student Ewa Pastorczak. She developed new DFT functionals for weak interactions (van-der-Waals and dispersion).


From 2004 - 2008 Dr. Daniel Rohr worked on his PhD thesis in the group of Prof. Evert-Jan Baerends in Amsterdam, The Netherlands. He investigated orbital dependent functionals (ODF), which represent the latest generation of Density Functionals. Closely related to ODF is the optimized effective potential (OEP) method, which is a technique to obtain the local potential for a given ODF. The results were published in international journals.

During his time as a PhD student, Dr. Daniel Rohr got interested in Density Matrix Functional Theory (DMFT). He developed an automatic version of the most successful DMFT functional. The new functional is capable of describing electron correlation, resulting in an accurate dissociation curve of a few test molecules.

In a collaboration with Dr. Rosa Bulo a new version of the Bias-exchange meta-dynamics (BEMD) method was implemented. The new implementation allows the propagation of a system that is purely described with quantum mechanics. This project was the Bachelor Thesis of Hans van Schoot.


Chemistry Studies

From 2001 - 2003 Dr. Daniel Rohr finished his Chemistry studies in Marburg, Germany. His work on “Methodological Investigations on Quantum Mechanical Coupling Schemes” was supervised by Prof. Gernot Frenking and Prof. Max Holthausen. He developed a program that couples various quantum chemical programs in an add/remove QM/MM fashion.

From 1998 - 2003 Dr. Daniel Rohr studied Chemistry at the Humboldt University in Berlin, Germany. Already in his second year he became a teaching assistant for Physical Chemistry. Soon his focus turned towards Theoretical Chemistry. He successfully completed a computational project in an Organic Chemistry group and extra-curricular lectures in Theoretical Chemistry.


Math Studies

Parallel to his Chemistry studies Dr. Daniel Rohr attended various lectures in the Mathematics Department. Starting in Marburg with Calculus I+II and Linear Algebra I, he continued his Math studies at the long-distance University in Hagen, Germany with Linear Algebra II as well as in Amsterdam with Functional Analysis. In the transition period between handing in the PhD thesis and the defense of the PhD thesis he successfully attended lectures in Differential Geometry, Algebra and Calculus III in Cologne, Germany.


High School

In 1994 -1995 Dr. Daniel Rohr was an exchange student at the Central Cambria High School in Ebensburg, Pa., USA. Subsequently, he graduated from Gymnasium am Krebsberg in Neunkirchen/Saar, Germany.


Dr. Daniel Rohr is a native German speaker. During his time as an exchange student in the USA he learned to speak English fluently. In many years in science he has developed into a proficient user of English in reading, writing and speaking.

During his time in Amsterdam he developed his Dutch skills to be fluent. His reading skills are very good. His writing skills are good.

The French skills of Dr. Daniel Rohr are advanced in speaking and reading. He is able to write basic texts in French.

In Poland Dr. Daniel Rohr learned Polish. He can hold Polish conversations and understand the meaning of Polish texts.