Novel smart materials is one of the “foundation stones” for sustainable development of the mankind. Rational producing of novel functional materials with necessary advanced properties (smart materials) should include the following steps:
1) nanodesign - computer design of the nanoscale atomic structure of target material,
2) synthesis of the designed materials,
3) nanodiagnostics - characterization of the nanoscale atomic, electronic and magnetic structures of the synthesized materials. We developed a “full-cycle” laboratory where all three steps are realized.
For nanodesign we are using multiscale computer modelling on the basis of various advanced approaches starting from Molecular Dynamics (VASP 5.3 and Scigress codes) up to DFT and Post-Hartree–Fock ab-initio approaches (ADF 2014, VASP 5.3 and Wien2k codes).
For synthesis (in addition to standard chemical routes) we are using solvothermal methods, microwave-assisted synthesis, sonochemical approaches, photoreduction and ball-milling mechano-chemistry.
For characterization of synthesized materials nanoscale local atomic, electronic and magnetic structures we are using advanced nondestructive methods including XANES, EXAFS, RIXS, XES, XMCD, XRD, DLS, FTIR, UV-VIS, fluorescence spectroscopy, vibrating sample magnetometry, BET porosimetry etc.
Deciphering the Phillips Catalyst by Supervised Machine Learning from Orbital Analysis of Cr pre-edge XANES Molecular Libraries
September 28, 2020, 4:00 PM in MS TeamsSpeaker: Alexander Guda
From bulk to nano: How changes properties
September 25, 2020, 4:00 PM in MS TeamsSpeaker: Elena Kuchma
A lot is not always good. Methods for electron-electronic interactions calculation: HF, DFT, DMFT, GW
September 25, 2020, 3:00 PM in MS TeamsSpeaker: Victor Shapovalov
Thermodynamics and statistical physics of spin-crossover and valence tautomerism - why the temperature can change the spin and charge of the molecule?!
September 23, 2020, 3:00 PM in MS TeamsSpeaker: Svetlana Cherkasova