纪念:迪特·克雷默

纪念:迪特·克雷默

• 1972-1974年，美国卡内基梅隆大学博士后研究
• 海森堡教授，Köln大学，1984-1989年
• Professor of Theoretical Chemistry, Göteborg University, 1990-2005
• Director of the Department of Theoretical Chemistry, Göteborg University, 1992-2005
• Professor of Chemistry and Physics, University of the Pacific, 2005-2009
• Director of nanotechnology program, University of the Pacific, 2007-2009
• 南威尼斯人娱乐城化学教授，2009年至今

研究兴趣

• 狄拉克的发展确切的 relativistic 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 two-component relativistic methods to describe spin-orbit coupling; development of relativistic methods for calculating first and second order response properties with NESC; calculation of relativistically corrected geometries, 电气特性, 核磁共振化学位移和核磁共振自旋-自旋耦合常数, ESR hyperfine coupling constants; determination of anomalies in the shape of nuclear isotopes
• 化学反应的研究, 尤其是催化反应, 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, 分析, 反应设计, and reaction control and the basis for a completely new mechanistic concept in reaction chemistry. 哈蒙德-莱弗勒假设的量化. 建立超过200种反应的反应库.
• Investigation and description of chemical bonding with the help of vibrational spectroscopy and the local (adiabatic) vibrational mode concept develop in our CATCO 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, 结合二氢, 卤素, 团簇, Agostic和anagostic结合, 等. 借助局部模态拉伸力常数
• Derivation of the relationship between normal and local modes in terms of Adiabatic 连接ion Schemes, which reveal the coupling mechanisms between local modes; 分析 of Raman and infrared intensities which reflect the charge distribution in molecules; determination of the intrinsic bond strength from measured normal mode frequencies via their associated local modes frequencies; characterization of materials
• Development of density functional methods for multireference systems: BS-UDFT, 罗斯和瑞克斯- 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 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; 确切的 equilibrium geometries; 确切的 energy differences.
• Calculation and 分析 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 分析 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 分析 program for vibrational spectra to be used in industry.
• Description of unusual dynamic phenomena such as bond pseudorotation on Jahn-Teller surfaces or ring pseudorotation in puckered rings: development of curvilinear 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 分析 based on SSCC: DORCOR method; conformational description of puckered rings; 分析 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, 电子离域, 芳香性, 等.; improving the theory of the chemical bond

课程

• 化学键理论
• 化学中的模型和概念
• 从头计算导论:Hartree-Fock理论
• 纳米技术与材料科学导论
• 纳米技术-基础和应用