Computational and Theoretical Chemistry Group (CATCO)

The Computational And Theoretical Chemistry Group (CATCO) focuses on:

• Carrying out research in computational chemistry
• Educating and training graduate and undergraduate students
• Disseminating and explaining results of our research to the broader public
• Programming computers for the calculation of molecules and molecular aggregates

CATCO was originally formed at the University of Cologne, Germany, by Dieter Cremer (1944-2017) in the 1980s, where also the major tool of the group, the quantum chemical program package COLOGNE, was started. In 1990, CATCO moved to Sweden, in 2005 to California, and since 2009, CATCO has been located at the Chemistry Department of SMU. Elfi Kraka has served as the head of CATCO since 2017.

So far, more than 75 graduate students and research associates have participated in the CATCO group. Alumni can be found all around the world, working a as assistant, associate, or full professors at well-known universities. Group members have published over 480 peer-reviewed articles in internationally recognized journals, 172 of them have been published since relocating to SMU. Since 2012, CATCO has organized the international Austin Symposium on Molecular Structure and Dynamics at Dallas (ASMD@D), which will meet again for a 28th time in February 2023.

Current CATCO research topics include:

1. Quantum chemical study of the reaction mechanism and reaction dynamics with CATCO’s Unified Reaction Valley Approach(URVA) software disclosing all chemical events happening during a reaction in a detail never obtained before. So far circa 1000 reactions have been investigated ranging from organic reactions in gas phase and solution, homogenous catalytic reactions to enzyme catalysis.
2. Decoding chemical information embedded in modern vibrational spectroscopy data with CATCO’s Local Vibrational Mode Theory including the assessment of bond strength in molecules, van der Waals complexes and solids, and the decomposition of delocalized normal modes into local mode contribution, a novel way to analyze vibrational spectra.
3. Design of the next generation of molecular mechanics force fields based on local mode information and machine learning with a focus on metal-ligand bonding.
4. Combination of CATCO’s Automated Protein Structure Analysis (APSA) software with deep learning algorithms for the characterization and prediction of protein properties and their interactions with small molecules.
5. Development of an AI supported computer assisted drug design platform - from macro to microscale covering the drug design process from screening libraries of potential candidates to the quantum chemical optimization of most potential candidates.
6. The development of relativistic model chemistries based on CATCO’s all-electron 4-component NESC computer programs for the description of lanthanide and actinide complexes including the design of concepts for recycling of uranium and other radioactive waste, e.g., from fracking processes.
7. Quantum chemical calculation of the properties of extraterrestrial compounds including extraplanetary ices and simulation of their chemical reactions at extreme temperature and pressure.

Leaders of the CATCO Group

Dr. Dieter Cremer (1944-2017):1975 Assistant Professor at the Institute of Theoretical Chemistry, University of Cologne, 1979-1984 Associate Professor for Theoretical Chemistry at the University of Cologne; 1984-1989 Heisenberg-Professor at the University of Cologne, 1986 Appointment as lecturer in "Computer Science" at the University of Cologne, 1990 - 2005 Full Professor of Theoretical Chemistry at Gothenburg University, Director of the Department of Theoretical Chemistry 1992 – 2005; 2005-2008: Professor of Chemistry and Professor of Physics at UOP, Stockton, California; 2006-2009 Director of Nanotechnology, UOP; 2009-2017: Professor of Chemistry at SMU.

Research: Development and application of quantum chemical methods (MBPT, CC, DFT, relativistic) for the calculation of thermodynamic, spectroscopic, and reactive properties of molecules; study of reaction mechanism; conformational analysis; nanotechnology: investigation of carbonnanotubes and quantum dots.

Dr. Elfi Kraka:1990 Assistant Professor of Theoretical Chemistry, Gothenburg University, Sweden, 1993 Associate Professor of Theoretical Chemistry, Gothenburg University, Sweden, 1997 Full Professor Theoretical Chemistry, Gothenburg University, Sweden, 2005-2009, Professor of Chemistry at the University of the Pacific, Stockton, CA, 2009- Professor of Chemistry at SMU; Administrative representative of Theoretical Chemistry, Gothenburg, Department Chair of Chemistry at the University of the Pacific, Department Chair of Chemistry at SMU.

Research: Computer Assisted Drug Design of nontoxic antitumor drugs based on natural enediynes; molecular modeling; development of DFT methods; study of reaction mechanism and reaction dynamics; calculation of thermodynamic, spectroscopic, and reactive properties of molecules, modeling of homogenous and enzyme catalysis.