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Professor Dieter Cremer
Education:
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Ph.D. University of Köln, 1972
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Postdoctoral research,
Carnegie-Mellon University,
1972-1974
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Heisenberg-Professor, University of
Köln, 1984-1989
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Professor of Theoretical Chemistry,
Göteborg University, 1990 -2005
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Director of the Department of
Theoretical Chemistry, Göteborg University, 1992 - 2005
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Professor of Chemistry and Physics,
University of the Pacific, 2005-2009
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Director of nanotechnology program,
University of the Pacific, 2007-2009
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Professor of
Chemistry, Southern Methodist University, 2009-
Research Interests:
- Molecular nanotechnology: Investigation of carbon
nanotubes, calculation of current-voltage characteristics of functionalized
SWCNT; investigation of quantum dots (group IIb chalcogenides) with quantum
chemical methods.
- Development of density functional methods for
multireference systems: BS-UDFT, ROSS- and REKS-DFT, 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 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.
- Development of correlation
corrected ab initio and DFT 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:
development of the adiabatic mode analysis; adiabatic force constants as
molecular descriptors; automated correlation of isotopomer spectra,
automated correlation of vibrational spectra in general.
- Elucidation of reaction mechanism by theoretical
means: Reaction Valley approach; reaction path hamiltonian, differentiation
of the reaction mechanisms for symmetry-allowed and symmetry-forbidden
reaction; hidden intermediates; role of van der Waals complexes; unified
reaction mechanism; new classification of reactions.
- Computer assisted drug design: 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.
- Conformational analysis: pseudorotating rings,
conformational analysis based on SSCC: DORCOR method; conformational
description of puckered rings; analysis of ring shapes; development of
parameters describing the global shape of biomolecules.
- Analysis of the electron density distribution;
description of the chemical bond; atomic charges.
- Improvement of heuristic chemical models and concepts
such as strain, electron delocalization, aromaticity, etc. Theory of the
chemical bond
Selected Publications:
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Unusual
Long-Range Spin-Spin coupling in Fluorinated Polyenes - A Mechanistic Analysis
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J. Gräfenstein and D. Cremer,
J. Chem. Phys., 127, 174704, 2007.
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Avoiding
Singularity Problems Associated with meta-GGA XC Functionals Containing the
Kinetic Energy Density
. J. Gräfenstein, D. Izotov, and D. Cremer
, J. Chem.
Phys., 127, 214103, 2007.
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Design
of a New Warhead for the Natural Enediyne Dynemicin A - An Increase of
Biological Activity.
E. Kraka, T. Tuttle, and D. Cremer,
J. Phys. Chem. B,
112, 2661-2670 (2008).
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Environmental Effects on Molecular Conformation: Bicalutamide Analogs
. H. Joo,
E. Kraka, and D. Cremer,
J. Mol. Struct., THEOCHEM, 862, 66 – 73 (2008).
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Mercury-Alkali Molecules: Orbital-driven van der Waals Complexes.
E. Kraka and
D. Cremer,
Int. J. Mol. Sci., 9, 926 – 942 (2008).
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Bonding
in mercury molecules described by the normalized elimination of the small
component and coupled cluster theory.
D. Cremer , E. Kraka, and M. Filatov
,
Chem. Phys. Chem., 9, 2510-21 (2008).
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Structure determination of chiral sulfoxide in diastereomeric bicalutamide
derivatives.
W. Li, D. J. Hwang, D. Cremer, H. Joo, E. Kraka, J. Kim, C. R.
Ross II, V. Q. Nguyen, J. T. Dalton, and D. D. Miller
, Chirality, 21, 578 – 83
(2009).
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Comparison of Gold Bonding with Mercury Bonding.
E. Kraka, M. Filatov, and D.
Cremer
, Croatica Chim. Acta, 82, 233 - 243 (2009); in honor of Prof. Z. Maksic.
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Characterization of CF bonds with multiple-bond character: bond lengths,
stretching force constants, and bond dissociation energies.
E. Kraka and D.
Cremer, Chem. Phys. Chem. 10, 686-98 (2009).
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The
self-interaction error and the description of non-dynamic electron correlation
in density functional theory.
J. Grafenstein and D. Cremer
, Theor. Chem. Acc.,
123, 171-82 (2009).
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Description and recognition of regular and distorted secondary structures in
proteins using the automated structure analysis method
. S. Ranganathan, D.
Izotov, E. Kraka, and D. Cremer
, Proteins, 76, 418-38 (2009).
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An
efficient algorithm for the density-functional theory treatment of dispersion
interaction.
J. Grafenstein and D. Cremer,
J. Chem. Phys. 130, 124105 (2009).
Courses Taught:
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