Computational and Theoretical Chemistry Group (CATCO)

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

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.

Today, former members of CATCO are working in 8 different countries around the world. 20 of them are working as assistant, associate or full professors at well-known universities. So far, more than 75 graduate students and research associates have participated in the CATCO group.

New opening: Theoretical Chemistry Position Open Rank!

New Ph.D. Degree Program in Theoretical and Computational Chemistry, Applications are now accepted!

Job opportunities in TCC are currently the best of all chemistry disciplines (ACS: ChemCensus; U.S. Bureau of Labor Statistics). However, a broad and systematic education in TCC is still missing.

SMU is the first university offering a TCC degree which is based on:
66 units (including core classes, electives, research), workshops, individual mentoring and supervision; working in a team of scientists with different backgrounds. This is a direct (fast-track) bachelors-to-Ph.D. program.

Further information is available on our Graduate Program page or the SMU Graduate school page.

We congratulate Elfi Kraka for receiving the Dean's Research Council Grant 2018 for her proposal entitled: "A new quantum chemical toolbox for structural biology – applied to the building blocks of DNA"

Elfi Kraka Dean's Research Council Grant 2018

We congratulate Elfi Kraka for being named a 2018 Ford Research Fellow (established in 2002 by trustee Gerald J. Ford to retain and reward outstanding scholars)

Elfi Kraka 2018 Ford Research Fellow

We congratulate Dieter Cremer for being named a 2014 Ford Research Fellow (established in 2002 by trustee Gerald J. Ford to retain and reward outstanding scholars)

The Southern Methodist University named four new Ford Research Fellows at the meeting of the SMU Board of Trustees on Thursday, May 8, 2014 (left to right): President Gerhard Turner, Dieter Cremer, and Board of Trustees Chair Caren H. Prothro. Photo: Hillsman S. Jackson

Dieter Cremer, Director of SMU's Computational and Theoretical Chemistry Group (CATCO) and Professor of Chemistry at the Dedman College, is an internationally recognized leader in the field of Quantum Chemistry. His research ranges from the development of state-of-the-art relativistic methods and computer programs, and their application to chemical problems. His recent work focuses on computer design of new catalysts, the description of H-bonds in proteins, as well as chelating organic molecules that can precipitate toxic metals such as lead, cadmium and mercury from industrial wastewater. He has published more than 360 peer-reviewed research articles in high-ranking journals, more than 50 of which he published since joining the Southern Methodist University four years ago. Professor Dr. Dieter Cremer has presented his research at nearly 200 international conferences, and 18 of the 60 graduate and postgraduate students he has supervised to date have become professors at universities in seven different countries around the world.

Gerald J. Ford

Gerald J. Ford is one of the nation’s most prominent and accomplished financial services executives. Over the past 35 years, Ford has acquired, managed and sold numerous banking and financial services companies, such as the First United Bank Group Inc., First Gibraltar Bank, FSB, Golden State Bancorp and Pacific Capital Bancorp.

Ford is an Alumni of the Southern Methodist University. He earned a B.A. Degree in Economics from the Dedman College in 1966, and a J.D. Degree from the Dedman School of Law in 1969. He was honored with SMU’s Distinguished Alumni Award in 1995 and the Mustang Award in 1997, recognizing significant philanthropic contributions to the University. For more information, please visit this link.

CATCO Workshop 2015 (December 14 – December 18)

(Organized by D. Cremer and E. Kraka)

The following methods were trained:

CASSCF, CASPT2, RASPT2, MRCI+Q, NEVPT2, MR-AQCC, DMRG, CCSD(T), DLPNO-CCSD(T), QM/MM for geometry optimization and IRC calculations, QM/EFP calculations of pKa values, 1c-NESC, 2c-NESC for relativistic properties.

The following programs were used:

MOLPRO, CFOUR, BLOCK DMRG, ORCA, NAMD, Amber, G09, Gamess, deMon2K, COLOGNE2015.

Part of the time was devoted to the URVA analysis emphasizing the calculation of curvature coupling coefficients, Coriolis coefficients, and curvature components, the use of the local vibrational modes and their properties, mode decomposition in form of bar diagrams and the analysis of adiabatic connection schemes, Born-Oppenheimer dynamics, spin-spin coupling calculations, etc.

Also trained were the carrying out of BSSE corrections, the use of difference density plots for analysis, the calculation of response densities, the NBO analysis, the thermochemistry, the making of reaction movies and snapshots of the reaction complex

CATCO Workshop 2014 (March 5 – March 7)

(Organized by Marek Freindorf, Elfi Kraka, and Dieter Cremer, CATCO, Department of Chemistry, SMU, Dallas, Texas, USA)

Topic of the workshop: Investigation of homogenous catalysis reactions utilizing the Unified Reaction Valley Approach (URVA).

Session 1, Wednesday: Introduction into the Unified Reaction Valley Approach (URVA) for the analysis of reaction mechanism (D. Cremer, SMU); Use of local vibrational modes in connection with URVA (E. Kraka, SMU).
Session 2, Wednesday: Basic training for using the URVA computer program (M. Freindorf, SMU); Adiabatic analysis and curvature decomposition (M. Freindorf, SMU).
Session 3, Thursday: Mechanism of reactions without barriers (D. Cremer, SMU): The mechanism of Rhodium-catalyzed reactions (M. Freindorf, SMU); The mechanism of 1,3-dipolar cycloadditions (T. Sexton, SMU).
Session 4, Thursday: Advanced training for URVA (M. Freindorf and E. Kraka, SMU); Application of URVA to chemical reactions (M. Freindorf and E. Kraka, SMU).
Session 5, Friday: Mechanistic Exploration of the Homogeneous Gold Catalysis (O. Nieto Faza, University of Vigo, Spain); Peculiarities of Au-bonding (O. Nieto Faza, University of Vigo, Spain).
Session 6, Friday: Organic Reaction Mechanisms at the Frontiers of the Woodward-Hoffmann Rules (C. Lopez, University of Vigo, Spain); Panel discussion (chairman: D. Cremer, SMU).

The CATCO group have published, as of May 2018, almost 400 peer-refereed research papers. In the last 5 years their research has been supported by $1.2 million.

Research topics of CATCO group members reach from the development and programming of quantum chemical methods, application of these methods to superheavy atoms, reaction systems, and large biomolecules, computer assisted drug design of antitumor drugs, simulation of vibrational spectra, the analysis of NMR parameters, the investigation of electron density and spin density distributions, the description of special bonding situations, modeling of molecular aggregates, work with the unified reaction valley approach to understand the mechanism of chemical reactions, the development of an automated spectra analysis procedure to the design of new techniques in virtual screening. The following gives an overview over research highlights within the CATCO group.

Research Highlights: Method Development

Development of the Unified Reaction Valley Approach for the analysis of the mechanism of chemical reactions.
Development of the Cal-X methods for the improvement of chemical experiments with the help of calculations: NMR-Cal-X and Vib-Cal-X.
Development of matrix-based, gauche-invariant relativistic methods utilizing the regular approximation.
Development of novel high-accuracy relativistic methods based on the Normalized Elimination of the Small Component (NESC).
Development of sixth order Møller-Plesset Perturbation Theory (MP6 = MBPT6).
Describing the strength of chemical bonds with the help of stretching force constants.
Development of the adiabatic vibrational mode analysis.
Development of analytical energy gradients for MPn, QCI, and CC methods.
Accounting for dynamic and non dynamic electron correlation in DFT.
Development of Ring puckering and ring deformation coordinates for the description of ring pseudorotation.
Development of size-extensive Quadratic Configuration Interaction (QCI) methods with T and Q excitations.
Analysis and development of Coupled Cluster methods with T and Q excitations
Investigation of the convergence behavior of the MPn series; development of higher orders of Feenberg scaling.
Development and programming of the first DFT-based method for the calculation of indirect NMR spin-spin coupling constants.
Development of CAS-DFT and the avoidance of double-counting of electron correlation.
Development of an automated analysis method for the vibrational spectra of isotopomers.
Investigation and remedy of the Self-interaction error of DFT.

Research Highlights: Application of Quantum Chemical Methods

Computer assisted drug design of an anticancer drug based on the enediyne principle.
Determining the conformational features of pseudorotating ring molecules using NMR spin-spin coupling constants.
Investigation of the ozonolyses of alkenes and alkines.
Investigation of ring strain in small organic molecules.
Determination of CBS-limit geometries with MPN and Coupled Cluster.
Description of van der Waals complexes utilizing difference densities and the exchange repulsion envlope.
Design and verification of a ree silylium cation in solution.
Investigation of the Bergman reaction of enediynes
Elucidation of the electronic structure of unusual molecules: carbonyl oxides, dioxiranes, FOOF.
Discovery of a 50 kcal/mol error in the bond dissociation energy of H_gO; determination of reliable HgX bond dissociation energies with NESC.
Investigation of van der Waals complexes including mercury.
Discovery of a source of OH radicals in the atmosphere.
Description of π-delocalization and aromaticity in bridged [10]annulenes.
Comparison of the mechanism of symmetry-allowed and symmetry-forbidden reactions utilizing the URVA analysis.
Change of the structure of D-A complexes under the influence of the environment.
Description of Bond Pseudorotation in Jahn-Teller unstable ring molecules.
Investigation of high-energy compounds made out of nitrogen.
Description of protein structure and protein similarity.

The 27th Austin Symposium on Molecular Structure and Dynamics at Dallas (March 3-5, 2018) was dedicated in memoriam of Dieter Cremer (1944 - 2017), who served as Chairman of the 2012, 2014, and 2016 meetings, vitalizing the symposia with many new refreshing ideas and inspiring scientific discussions.

2018 ASMD Cover Page

Leaders of the CATCO Group

Dr. Dieter Cremer (1944-2017):1975 Assistant Professor at the Institute of Theoretical Chemistry, University of Köln, 1979-1984 Associate Professor for Theoretical Chemistry at the University of Köln; 1984-1989 Heisenberg-Professor at the University of Köln, 1986 Appointment as lecturer in "Computer Science" at the University of Köln, 1990 - 2005 Full Professor of Theoretical Chemistry at Göteborg 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, Göteborg University, Sweden, 1993 Associate Professor of Theoretical Chemistry, Göteborg University, Sweden, 1997 Full Professor Theoretical Chemistry, Göteborg 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, Göteborg, 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.