Elfi Kraka, Department Chair, Professor
  • Dieter Cremer
  • Department of Chemistry
  • Southern Methodist University
  • Dallas, Texas 75275, USA
  • Email: dcremer [at] smu.edu
Personal Data
Born:Bonn-Bad Godesberg, Germany
Marital Status:Married, Three children
1968Undergraduate work: "Synthesis of bridged annulenes", supervisor: Prof. E. Vogel
1969Diploma work: "NMR-spectroscopic investigation of unsaturated ring compounds", summa cum laude; supervisor: Prof. H. Günther, University of Köln.
1970-1972Thesis work: "Semiempirical MO studies on cyclic hydrocarbons", summa cum laude; Thesis supervisor: Prof. H. Günther, University of Köln.
1972-1974Postdoctoral research with Nobel Laureate Prof. J. A. Pople, Carnegie-Mellon University, Pittsburgh, USA: "Development of ab initio methods; ab initio studies on conformational phenomena;internal coordinates for puckered rings".
Academic Career
1984-1989Heisenberg-Professor at the University of Köln.
1990-2005Professor of Theoretical Chemistry at Göteborg University Director of the Department of Theoretical Chemistry 1992 - 2005.
2005-2009Professor of Chemistry and Professor of Physics at the University of the Pacific.
2007-2009Director of Pacific’s nanotechnology program.
2009-PresentProfessor of Chemistry at Southern Methodist University (SMU).
1965-1971Scholarship of the "Studienstiftung des Deutschen Volkes" for outstanding achievements.
1972Award for best thesis, University of Köln.
1979Venia legendi in Theoretical Chemistry.
1984-1989Heisenberg-professorship for outstanding research accomplishments.
1984Academy of Science Award in Chemistry, Göttingen.
1998Mulliken lecturer, University of Georgia at Athens.
2005UOP research professorship.
  • Development of exact quasirelativistic methods such as NESC (Normalized Elimination of the Small Component) for the investigation of environmental contaminants such as mercury and for the URVA investigation of catalytic reactions; development of relativistic methods based on the regular approximation: IORAmm/MPn, IORAmm/CCSD(T), IORAmm/DFT; methods for calculating relativistic geometries, electric properties, NMR chemical shifts and NMR spin-spin coupling constants, ESR hyperfine coupling constants.
  • Investigation of chemical reactions with URVA (Unified Reaction Valley Approach) according to which a reaction can be partitioned into reaction phases representing specific structural changes of the reaction complex during the reaction; URVA is used for reaction, analysis, reaction design, and reaction control and the basis for a completely new mechanistic concept in reaction chemistry.
  • Investigation and description of chemical bonding with the help of vibrational spectroscopy and the local (adiabatic) vibrational mode concept develop in our group; proof that the adiabatic modes are the only local counterpart of the measured normal vibrational modes; investigation of weak bonding situations such as H-bonding, dihydrogen bonding, agostic and anagostic bonding, etc. with the help of adiabatic mode stretching force constants.
  • Development of density functional methods for multireference systems: BS-UDFT, ROSS- and CAS-DFT; investigation of the self-interaction error of DFT; description of the exchange-correlation hole; investigation of exchange functionals and their coverage of long-range correlation.
  • Development of correlation corrected ab initio methods for high-accuracy calculations of molecular properties: Many body perturbation theory: MP5 and MP6; effects of connected quadruple excitations, GVB-MP; Coupled Cluster methods with T excitations, size-extensive QCI: QCISDT and QCISDTQ; correct sixth-order methods; CBS limit studies; exact equilibrium geometries; exact energy differences.
  • Calculation and analysis of NMR parameters: development of methods for calculating NMR chemical shifts and spin-spin coupling constants (SSCCs) in gas phase and solution; NMR-ab initio-chemical shift/SSCC methods for determining molecular geometries in solution; decoding the spin-spin coupling mechanism; SSCCs as hypersensitive antennae for electronic structure features. Through-space versus through-bond coupling; long-range coupling; multipath coupling.
  • Calculation and analysis of vibrational spectra: revealing the physical meaning of compliance constants with the help of the adiabatic vibrational modes; automated correlation of isotopomer spectra, automated correlation of vibrational spectra in general; developing an automate analysis program for vibrational spectra to be used in industry.
  • Computer assisted drug design (together with E. Kraka): design of non-toxic enediyne antitumor drugs, description of triggering and docking of natural enediynes, investigation of artemisinin (anti-malarial drug), dopamin, ricin; the chemical behavior of acrylamide in food; toxicity of sarin and soman.
  • Description of unusual dynamic phenomena such as bond pseudorotation on Jahn-Teller surfaces or ring pseudorotation in puckered rings: development of puckering and deformation coordinates; new ways of describing ring molecules and substituent effects in ring molecules; development of parameters describing the global shape of biomolecules; development of coordinates describing large amplitude processes in macromolecules; conformational analysis based on SSCC: DORCOR method; conformational description of puckered rings; analysis of ring shapes.
  • Investigation and description of protein structure with theoretical means utilizing Frenet coordinates and coarse graining; characterizing protein structure in terms of torsion and curvature of the protein backbone; calculating protein similarity; description of protein folding; connecting primary structure and tertiary structure of proteins.
  • Analysis of the electron density distribution; description of the chemical bond; determining atomic charges and other atomic properties using virial partitioning.
  • Improvement of heuristic chemical models and concepts such as strain, electron delocalization, aromaticity, etc.; improving the theory of the chemical bond.

More than 300 peer refereed papers and 16 contributions to scientific books.

More than 70 Invited presentations at international conferences (more than 180 invitations in total).

Referee for NSF (USA), DFG (Germany), NSC (Sweden), and the Science Foundations in Austria, Netherlands, Italian, Spain, Greece, United Kingdom, and Israel; refereeing for about 15 international journals.

Chairman of a number of evaluation committees (among others for various national centers for high performance computing).