The SCTMS team announces a series of webinars on the methods that we develop within the project. Most of the methods have been implemented earlier in the ToposPro program package. So all ToposPro users, both beginners and advanced, can find interesting topic in the list below. We also consider how the DFT methods can be combined with the ToposPro approaches.

 

We have already organized more than 10 schools on the ToposPro methods over the world. The next school will be held in Samara in September 2015. However, the growing number of the ToposPro users promote us to search for new ways of making ToposPro closer to practical chemists. This is the main idea of these webinars.

 

The webinars are free. We offer you to register and choose no more than three topics that are of your most interest from the list below. Those webinars that count the largest number of participants will be organized within next few months. You will be asked about preferable time by email. The webinars are supposed to be conducted in two parts separated by a few days: (i) a general lecture with practical examples, and (ii) discussion and answers to the questions.

 

 

You can also order any webinar from the list if you already have a group of at least 15 people.

 

Please address all questions to Alexander Orlov.

 

 

The list of webinars:

Special classes of inorganic compounds

 

1. Carbon allotropes: Modeling by hybrid topological and DFT methods.

We discuss a hybrid method of crystal design, where the topological approach to data mining (programs Gavrog, Systre, ToposPro) is combined with DFT methods  (programs DFTB+, SIESTA, VASP). As an important application of the hybrid method we consider a way for the explicit search of new allotropes for group 14 elements.

 

Intermetallic compounds

 

2. Intermetallic compounds: Modeling with polyshell onion-like nanoclusters.

We provide structural description of intermetallics as an assembly of polyshell onion-like structural units (nanoclusters) by using a strict algorithm implemented into ToposPro. We discuss the applications of the nanocluster model to analysis of particular intermetallic compounds

 

3. Intermetallic compounds: Topological description and the TTN collection.

We perform the topological description of intermetallic compounds at the levels of complete (all contacts) and partial (strong contacts) structure representation. We discuss the database containing information on topological properties of nanoclusters that is included to the set of the ToposPro topological collections as the Topological Types of Nanoclusters (TTN collection). We show how this database can be used to explore a particular class of intermetallics with the structures assembled with icosahedron-based building units

 

Solid electrolytes

 

4. Solid electrolytes: Analysis of migration paths and prediction of conductivity with the Voronoi polyhedra method.

We use the Voronoi polyhedra method implemented into ToposPro to determine migration map (voids and channels) for inorganic framework oxides. Basing on the analysis of the sizes and shapes of the voids and channels, as well as the chemical composition of the framework, we make a conclusion about the prospects of using the compound as a solid electrolyte

 

Zeolites and other microporous structures

 

5. Zeolites: Comprehensive analysis of the system of cavities and channels with the tiling method.

We use the tiling method implemented into ToposPro to enumerate all cavities and channels in the microporous structure. We discuss the abilities and advantages of the method. We use the program 3dt to visualize the system of cavities and channels

 

Coordination compounds, polymers and metal-organic frameworks

 

6. Coordination polymers: Building and classification of different topological representations.

We discuss the details of automated geometrical analysis of chemical bonding between ligands and metal coordination centers. We consider main concepts and principals for construction of topological representations of coordination polymers. We outline the advantages of the topological approach in the search for relations between different coordination polymers

 

7. Coordination polymers and metal-organic frameworks: General topological classification scheme.

We discuss the general approach for topological classification of coordination polymer structures of any complexity. The lecture includes discussion of chemical bonds analysis, building topological representations of the coordination networks, search for polynuclear and polymeric structural units, analysis of empty space (tiling), and finding entanglements. We consider principles of topological classification for all the topological models created

 

8. Entangled coordination polymers: Analysis and classification by topological methods.

We consider the basics of a new method for topological classification of entanglements in crystal structures of coordination polymers with Hopf ring nets. We discuss the main advantages of the method as well as its use in crystal design

 

9. Polynuclear coordination compounds: Search in the databases and topological description.

We consider the topological tools implemented into ToposPro for analysis and classification of polynuclear coordination compounds. The ToposPro TTD collection will be used to determine the topology of the skeleton of the polynuclear complex group

 

10. Coordination compounds: Topological description of ligands and the TTL collection.

We consider a general scheme for classification of local binding of ligands in coordination compounds. We discuss typical correlations between the ligand topological properties. We present a novel database of topological properties of ligands, the ToposPro TTL collection, and discuss the main abilities of the database

 

Molecular crystals

 

11. Mechanical properties of molecular crystals: Prediction with combined topological and computational methods.

We discuss how the local and overall topology as well as strength of intermolecular interactions influence the mechanical properties of the molecular crystal. In particular, we find the crystal primary cleavage plane and rank the secondary cleavage planes

 

12. Hydrogen bonding in molecular crystals: Analysis and classification with topological methods.

We consider methods of geometrical and topological analysis of hydrogen bonding in molecular crystals with a special attention to the approaches realized in ToposPro. We discuss all crucial tasks of the analysis: detection of hydrogen bonds, determination of local coordination of the molecules, simplification of the molecular structure, and classification of hydrogen-bonded motifs

 

13. Halogen bonding in molecular crystals: Analysis and classification with topological methods.

We consider methods of geometrical and topological analysis of halogen bonding in molecular crystals with a special attention to the approaches realized in ToposPro. We discuss all crucial tasks of the analysis: detection of halogen bonds, determination of local coordination of the molecules, simplification of the molecular structure, and classification of halogen-bonded motifs

 

14. Molecular packings in molecular crystals: Methods of topological classification and the TTM collection.

We consider the application of the topological approach to analysis of molecular packing. Such tasks as multilevel topological description of molecular packing, correlation between the local topology of molecular binding and the overall topology of the packing motif. We discuss a new ToposPro database on geometrical and topological characteristics of molecules (the TTM collection) and its applications to molecular crystals

 

General topics of topological analysis of crystal structures

 

15. Topological databases in crystal structure analysis: Why do we need them?

We consider most important databases containing information on topological properties of periodic structures: RCSR, Epinet, ToposPro topological collections. We discuss examples of their application for description of particular crystal structures

 

16. Knowledge databases for crystal design: General principles of development.

We discuss the concepts of creating knowledge databases for predicting crystal structure features. We consider how these concepts are being realized within the ToposPro project. We present examples of such databases being partially realized in ToposPro

 

 

Important

 

For your feedback, please fill in the registration form (will be open in a separate window) and vote for your preferred webinars (no more than 3).