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My Scientific Interest

Theories of quantum chemistry and solid state physics

  • Hartree Fock Theory and Density Functional Theory
  • The solving of the mono electronic equations
  • - LCAO/LCPW development. The truncation schemes of the basis sets (AE/VE basis, Pseudopotentials or Effective Core Potentials)
    - The solving of the eigenvalue and eigenvector equations
    - Green Functions Formalism (atomic state perturbations)
    - KKR (Koringa Karr Roestocker) Method
  • The consideration of the point and spatial symmetry (Bloch Theorem)
  • Numerical/Analytical techniques of calculating the mono and bielectronic integrals in MO (Molecular Orbitals) and CO (Crystal Orbitals) methods
  • Electronic Correlation
  • Jahn-Teller Effect or Electrons-Phonons Coupling

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    Techniques of Modeling the Matter Processes at Atomic Scale

  • The decrease of the analyzed chemical system size. Truncation Techniques
  • The influentions of bases sets and the correlation and exchange potentials upon the system properties
  • Classical Force Field. Their parametrization
  • - Ionic System (Pair Modell and Shell Correction)
    - Covalent System
    - Metallic System (Finnis-Sinclair N-body potentials)
    - Biological system (Amber/MMx/Bio Fields)

    The study of the stability and dynamics of the systems

  • Statical Calculations. Building of PES. Mathematical Schemes of Geometrical Optimization
  • Molecular Dynamics Methods (a particular case: Car-Parrinelo type method)
  • Monte Carlo Calculations. Dynamic Monte Carlo Calculations
  • Pressure and Temperature Consideration - T, P and N reservoirs
  • Simulation of Heating/Melting/Cooling of the System
  • Thermodynamic Properties
  • Phase Transitions. Molecular Dynamic or Monte Carlo Studies
  • Linear Scaling Electronic Structure Theory
  • The Study of the Regular Systems

  • Growth and Formation of the Clusters
  • Periodical System (Chains, Polymers, Surfaces, Thin Films, Interfaces, Crystals) Characterization
  • Phase Transitions. Static and Dynamic Studies

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    Study of the Surface and Interface Processes

  • Clean Surfaces
  • Interface Structure. Thin Films
  • Molecule-Surface Collision
  • The Adsorption at Low Coverages
  • Adsorption at High Coverages
  • Study of the unordered systems
    (fluids, glass, disordered alloys, macromolecules, biological systems)

  • Modeling of Processes that take place at a Large Time and Space Scale
  • Characterization of the Disordered Degree
  • Situs/Active Centers
  • Diffusion of Small Molecules in Biological Systems/Membranes
  • Interaction between a Molecule and the Active Center
  • Numerical Methods and Calculation Systems

  • Numerical Methods
  • Data acquisition and automatically processing
  • Programming Languages (Fortran, Pascal, C, gawk, scripts)
  • Operation System (DOS, WindowsXX, Linux, Unix)
  • Educational Problems

  • Teaching Methods
  • Techniques of Producing Educational Movies and Softs
  • Computer Assisted Learning
  • - (Chemical) System Visualization
    - Modification of the System Parameters
    - Analysis of the Evaluation of a System
    - Simulation of Experiments
    - Control and Prediction of the Systems Behaviour

    Black Box (I want to open it)

  • Parallel Programming (in this knowlwdge I am limited by financial problems)
  • Genetic Algoritm - a global optimization procedure (I have read recently a paper obout it)
  • Systems under My Study

  • - MgO, Mg(OH)2, Layered Double Hydroxide - Bulk Properties
  • - MgO(001), MgO(111), NiO(001), C(0001), Au(111), Ag(111) - Surface Properties
  • - Hx/MgO(001), Hx/MgO(111), Hx/NiO(001), x=1,2; C2H2/MgO(001); A/M(111), A=pyridine, pyrazine, M=Au, Ag - Adsorption Studies
  • - Defects in zeolites
  • - Systems of Biolgical Interest: DTPA (DietilenTriaminoPentoAcetic), TTHA (TrietilenTetroaminoHexaAcetic), cyclic anhidride-DTPA, cyclic anhidride-TTHA, Y-DTPA, Y - TTHA
  • - TiO2, BaTiO3 - Band Structure and Vibronic Coupling

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    Developed by  Dr. Viorel Chihaia