Whatsoever thy hand findeth to do, do it with thy might: for
there is no work, nor device, nor knowledge, nor wisdom, in
the grave whither thou goest.
Eccl. 9,10
I'en ay veu l'experience en plusieurs: qui ne l'ont peu quand ilz vouloient: car ne l'avoient faict quand
le povoient.
Rabelais
Morgen, morgen, nur nicht heute, sagen alle faulen Leute!
| Project: Task | Description | Credits |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Electronic structure of oxide materials | To study the band structure of superconducting oxides La2CuO4, LaCoO3, and KBaBiO3 analytically and numerically | 30 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Theory of Spin Transitions in Metal Complexes. Cooperative effects in spin transitions in molecular crystals | Develop theory and a tool for molecular modeling of crystals formed by spin activie molecules. Thermodynamical aspects | 80 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Theory of Spin Transitions in Metal Complexes. Kinetics of spin transitions in molecular crystals | Develop theory and a tool for molecular modeling of crystals formed by spin activie molecules. Kinetic aspects | 80 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Quantum Theory of Catalysis by transition metal complexes. Electronic structure of oxene complexes of metal pophyrins | To study (with use of the catal program) the metalloporphyrin complexes with O and O_2 as related to their monoxygenase action. | 30 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Electronic structure of oxide materials. Effect of Copper 4s-States on electronic Structure of CuO_2 Layer in a Six-Band Model | To study the six-bands model of CuO_2 layer of cuprate superconductor | 30 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Theory of Spin Transitions in Metal Complexes. Spin transitions in LaCoO3 and other perovskites of this type. | An extension of the ECF/ECFMM treatements to the spin transitions in LaCoO3 and other perovskites of this type | 50 |
| Internet accessibility of the home and third party software (NetLaboratory) : Servers maintanence | To maintain the group servers in a working condition, following my indications. Improving appeareance and functionality. Border condition: the functionality cannot reduce at any moment. Credits are assigned on the yearly basis | 100 |
| Internet accessibility of the home and third party software (NetLaboratory) : Execution time controlled requests from NetLab | To add execution time based management of the requests from the central server of the NetLab to its calculation servers. Python. | 10 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Electronic (d-d) spectra of clathrochelates | Study electronic (d-d) spectra of clathrochelates of transition metal complexes with use of ecf2.5 | 30 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Electronic (d-d) spectra of metalloporphyrins | Study electronic (d-d) spectra of metalloporphyrins of transition metal complexes with use of ecf2.5 | 30 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Developing single parameterization for 2+ and 3+ transition metal complexes | To develop a single parameters set usable for calculation of di- and trivalent transition metal complexes by the ecf method | 30 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Spatial structure and thermodynamics of metalloclathrochelates | Calculating spatial structure and thermodynamics of metalloclathrochelates with use of ecfmm | 30 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : Mössbauer spectra of iron porpyrins | To study Mössbauer spectra of iron porpyrins with use of ecf2.5 or ecf-sindo suits | 20 |
| O(N) Methods of Analysis of Molecular Electronic Structure and Foundations of Molecular Mechanics and Hybrid QM/MM Methods: lead to a book Hybrid Methods of Molecular Modeling available from Springer.: Deductive molecular mechanics of heavy transition metals | To develop the deductive molecular mechanics of heavy transition metals using the idea of sd- and spd-hybridization. Analytical and numerical work. C++. | 80 |
| Internet accessibility of the home and third party software (NetLaboratory) : | To deveiop a C++ or PHP function forming a Molecule object from the users input; The input is a organized as a tree of blocks, whereas the Molecule object is a collection of four trees: composition, molgraph, geometry, and structure (electronic). The blocks to be added are either supplied manually in an interactive regive (PHP) or are given as an input file. | 60 |
| O(N) Methods of Analysis of Molecular Electronic Structure and Foundations of Molecular Mechanics and Hybrid QM/MM Methods: lead to a book Hybrid Methods of Molecular Modeling available from Springer.: Ab initio molecular mechanics | To develop ab initio molecular mechanics on the basis of analysis of the SLG wave function in the ab initio context. Second stage includes establishing the form of the hybridization manifold and its coordinatization. Analytic work. | 100 |
| O(N) Methods of Analysis of Molecular Electronic Structure and Foundations of Molecular Mechanics and Hybrid QM/MM Methods: lead to a book Hybrid Methods of Molecular Modeling available from Springer.: Ab initio molecular mechanics | To develop ab initio molecular mechanics on the basis of analysis of SLG wave function. Second stage includes establishing the form of the hybridization manifold and its coordinatization. Numeric experiments with the home ab initio suite. | 100 |
| Computational Electrochemistry: | Moldeling of metal nano-clusters | 20 |
| Internet accessibility of the home and third party software (NetLaboratory) : | To deveiop a C++ function forming a Molecule object from the structure databases output. | 10 |
| Electronic Structure and Properties of Transition Metal Complexes & Related Solids : | Study electronic (d-d) spectra of heteropolyanions of transition metals with use of ecf2.5 | 15 |
| Internet accessibility of the home and third party software (NetLaboratory) : | To migrate the NetLab central server to *.228 | 10 |
| Complex of programs for modeling molecular electronics devices (Cartesius): | To develop the Model class describing the way and implementing how the properties of molecules can be calculated from the properties of their parts. | 30 |