A5022551938- Graphene research and applications
- Spectroscopy and Laser Applications
- Advanced Chemical Physics Studies
- Molecular Spectroscopy and Structure
- Proteins in Food Systems
- GaN-based semiconductor devices and materials
- Semiconductor materials and devices
- ZnO doping and properties
- Biochemical and Structural Characterization
- Molecular Junctions and Nanostructures
- Quantum-Dot Cellular Automata
- nanoparticles nucleation surface interactions
- Diatoms and Algae Research
- Protein Structure and Dynamics
- Porphyrin and Phthalocyanine Chemistry
- MXene and MAX Phase Materials
Institute of Organic Chemistry
2024
Polish Academy of Sciences
2024
St Petersburg University
2015-2017
Generation of structural analogs to "parent" molecule(s) interest remains one the important elements drug development. Ideally, such should be synthesizable by concise and robust synthetic routes. The current work illustrates how this process can facilitated a computational pipeline spanning (i) diversification parent via substructure replacements aimed at enhancing biological activity, (ii) retrosynthesis thus generated "replicas" identify substrates, (iii) forward syntheses originating...
Transition-metal centers exhibit a paramagnetic ground state in wide-bandgap semiconductors and are promising for nanophotonics quantum information processing. Specifically, there is growing interest discovering prominent spin defects that can be manipulated using optical methods. Here, we investigate the electronic structure magneto-optical properties of Cr Mn substitutional wurtzite AlN GaN. We use state-of-the-art hybrid density functional theory calculations to determine level structure,...
Despite recent breakthroughs in understanding how protein sequence relates to structure and function, considerably less attention has been paid the general features of surfaces beyond those regions involved binding catalysis. This article provides a systematic survey universe quantifies sizes, shapes, curvatures positively/negatively charged hydrophobic/hydrophilic surface patches as well correlations between such patches. It then compares these statistics with metrics characterizing...
Despite recent breakthroughs in understanding how protein sequence relates to structure and function, considerably less attention has been paid the general features of surfaces beyond those regions involved binding catalysis. This paper provides a systematic survey universe quantifies sizes, shapes, curvatures positively/negatively charged hydrophobic/hydrophilic surface patches as well correlations between such patches. It then compares these statistics with metrics characterizing...
Transition metal phthalocyanines (TMPc's) are under intense scrutiny in the field of spintronics, as they may be promising storage devices. The simplicity and cheapness such molecules increase their commercial potential. There is an active study how magnetic moment centre can changed. Here, we particularly consider iron phthalocyanine molecule (FePc) on a graphene layer substrate. We defects (the Stone-Wales defect, B-doping, N-doping, S-doping, combined B (N, S)-doped defects) change FePc...
The magnetic tetrapyrrole molecules (such as porphyrins and phthalocyanines) with an active transition metal atom in their centre are currently intensively studied prosperous potential elements of devices for high-density information storage processing. It has been recently proved that by means external factors one could induce two stable fully controllable molecular states. Therefore, hybrid systems consisting such suitable carriers from the family two-dimensional materials often considered...