Research of the Computational And Theoretical Chemistry Group

  1. General Description of Research at CATCO

  2. Challenges in Chemistry

  3. Short Description of current and past research at CATCO

    1. Method development
    2. Molecular Properties
    3. Chemical substance classes
    4. Drug Design and Biochemically Relevant Topics
    5. Heuristic Models
    6. Chemical disciplines

  4. Current and Past Research Projects at CATCO

    1. Method Development

      1. Correlation Corrected Ab Initio Methods
        1. Development of Sixth Order Perturbation Theory
        2. Derivation of a Size-Extensive QCI Methods and QCI Methods correct to Sixth Order
        3. Investigation of the Convergence of the Møller-Plesser (MP) Perturbation Series
        4. Development of Spin-Projected Coupled Cluster Methods
      2. Density Functional Theory
        1. SIC-DFT: Kohn Sham DFT with a Self-interaction Correction
        2. CASDFT - The simultaneous treatment of non-dynamical and dynamical correlation effects
      3. Relativistic Theory
      4. Calculation of Magnetic Properties
        1. Calculation of NMR Chemical Shifts with DFT
        2. Development of methods for calculating SSCC
        3. Analysis methods for NMR Spin-Spin Coupling Constants
      5. Calculation and Analysis of Vibrational Spectra
      6. Conformational and Structural Analysis
        1. Ring Puckering Coordinates
        2. Development of Coordinates for special internal processes: Bond-pseudorotation
      7. Analysis of the Potential Energy Surface
        1. Finding the Transition State of Quasi-barrierless Reactions by a Growing String Method for Newton Trajectories

    2. Nanotechnology Related Research

      1. Development of Software for Calculating Nano-structures
        1. 1.1
          Design of XC functionals for Use in Computational Nanotechnology
        2. 1.2
          Development of a SCC-TB-DFT Program for Computational Nanotechnology
      2. Investigation of Carbonnanotubes
        1. 2.1
          Systematic Generation of Junctions within a SWCNT
        2. 2.2
          Design of Nano-Devices
        3. 2.3
          Determination the Magnetic Properties of CNT.
      3. Determination of the NMR parameters of Spherical Fullerenes
      4. Investigation of the Formation and Structure of Colloidal Quantum Dots

    3. Reaction Mechanism and Reaction Dynamics

      1. Development and Application of URVA: Unified Reaction Valley Approach
        1. The Unified Reaction Valley Approach for Studying Reaction Mechanism and Reaction Dynamics
        2. Diabatic Mode Ordering (DMO)
        3. Description of Vibrational Spectra in terms of Adiabatic Internal Modes (see Vibrational Spectroscopy)
        4. Do barrier-less Reactions possess a Mechanism?
        5. Search for Hidden Intermediates
        6. Mechanism of the Bergman reaction
        7. The Reaction Mechanism of Ketene Cycloadditions
      2. Special Reaction Systems
        1. Investigation of the C4H4 Potential Energy Surface
        2. Characterization of Allenylcarbene
        3. Description of Chemical Reactions with Coupled Cluster Methods
        4. Description of Bondpseudorotation (see structural analysis)

    4. Computer Assisted Drug Design

      1. Computer Assisted Drug Design
        1. Design of Non-toxic Enediyne Antitumor Drugs
        2. Interaction of Dynemicin with DNA
        3. Quantum Chemical Investigation of the Interaction Mechanism between Naturally Occurring Enediynes and DNA
        4. Interactions between DNA and Rhenium complexes – Development of a Rhenium-based Anti-tumor Drug
        5. Determination of NMR chemical shifts and NMR spin-spin coupling constants of Calicheamicin
        6. Determination of the Acidity of Amidines
        7. Improvement of the delivery system of Natural Enediynes
        8. Design of Hybrid Drugs
        9. Reactions of Enediynes with Proteins
      2. Investigation of Target Compounds in Connection with Drug Design
        1. Investigation of the Infrared Spectra of Labile Compounds Trapped in the Matrix at Low Temperatures
        2. First Identification of m-Benzyne - A Joint Venture between Theory and Experiment
        3. Investigation of Artemisinin – a Traditional Chinese anti-Malaria drug
        4. Somane and Somarin –Characterizing Toxic Compounds with Spectroscopic Means
        5. Generation and Toxicity of Acrylamid
        6. Ricin: Toxicity and Possible Use as Drug

    5. NMR Spectroscopy and Analysis of NMR Parameters

      1. Development and Application of a Program for NMR Coupling Constants based on Density Functional Theory
      2. Description of Pseudorotating Molecules with the help of NMR
      3. DORCO: Determining the Conformational Features of Pseudorotating Ring Molecules Utilizing Calculated and Measured NMR Spin-Spin Coupling Constants
      4. Investigation of Bonding in Intramolecular Donor-Acceptor Complexes by NMR
      5. Identification of Frozen Transition States
      6. Investigation of Magnetic Susceptibilities and Susceptibility Exaltations as an Important Tool for Analyzing Electronic Structure Changes during a Reaction
      7. Direct Detection of Hydrogen Bonds in Biopolymers Using NMR Spin-Spin Coupling Constants
      8. Investigation of a DNA Hairpin Molecule: Systematic Investigation of DNA base pairs
      9. Investigation of the Protein Ubiquitin: Systematic Investigation of Polypeptides and Proteins
      10. Molecular Dynamics Calculations to Determine Spin-Spin Coupling Constants Directly Comparable with Experimental Values
      11. Investigation of Through-space Coupling in F-containing Compounds

    6. Development and Application of Relativistic Methods

      1. Development of Relativistic DFT and Relativistic Wave-function Methods
      2. Investigation Quantum Dot Materials with Relativistic Methods
      3. Bonding in Radonhexafluoride: An unusual Relativistic Problem
      4. Calculation of Relativistically Corrected Spin-Spin Coupling Constants

    7. Ozone and its Reactions

      1. Chemical Reactions in the Polluted Atmosphere - A New Source of OH Radicals
      2. The Mechanism of the Ozone-Alkyne Reaction
      3. Determination of the OH Yield in Ozonolysis Reactions
      4. Toxicity of Ozone: Ozone Reaction with Proteins
      5. Identification and Characterization of the HOOO Anion
      6. Ozonation of Silanes and Germanes

    8. Description of van der Waals Complexes

      1. Description of Van der Waals Complexes by Theoretical Means
      2. Description of van der Waals Complexes and Loosely Bound Transition States with DFT Methods
      3. SAPT and Electron Density Investigation of Argon-Arene and Argon-Alkene van der Waals complexes
      4. The Microwave Spectrum, Ab Initio Analysis, and Structure of the Fluorobenzene-Hydrogen Chloride Complex

    9. Vibrational Spectrocopy

      1. Description of Vibrational Spectra in terms of Adiabatic Internal Modes
      2. Vibrational Spectroscopy as a Primary Source of Information on Chemical Bonding
      3. Correlation of the spectra of isotopomers
      4. Automation of the Analysis of Vibrational Spectra

    10. Exact Geometries

      1. Determination of Exact Geometries from Quantum Chemical Investigations

    11. Free Silylium Cations

      1. Search for Silyl Cations in Condensed Phase

    12. Electron Density Analysis

      1. Description of Chemical Bonding with the help of Electron Density, Energy Density, and Associated Laplace Distributions.

    13. Electron Transport Calculations

      1. Electron Transport calculations utilizing the non-equilibrium green’s function method.

  5. Publications