A5068663794- Organic Electronics and Photovoltaics
- Molecular Sensors and Ion Detection
- Crystallography and molecular interactions
- Conducting polymers and applications
- Supramolecular Chemistry and Complexes
- Analytical Chemistry and Chromatography
- Radioactive element chemistry and processing
- Spectroscopy and Quantum Chemical Studies
- Porphyrin and Phthalocyanine Chemistry
- Photochemistry and Electron Transfer Studies
- Molecular Junctions and Nanostructures
- Organic Light-Emitting Diodes Research
- Luminescence and Fluorescent Materials
- Photochromic and Fluorescence Chemistry
- Advanced Memory and Neural Computing
- Analytical Chemistry and Sensors
- Chemical and Physical Properties in Aqueous Solutions
- Chemical Reaction Mechanisms
- Crystallization and Solubility Studies
- Mass Spectrometry Techniques and Applications
- Electrochemical Analysis and Applications
- Boron Compounds in Chemistry
- Chemical Synthesis and Characterization
- Microfluidic and Capillary Electrophoresis Applications
- X-ray Diffraction in Crystallography
Czech Academy of Sciences, Institute of Macromolecular Chemistry
2014-2025
Charles University
1996-2023
Czech Academy of Sciences
2008-2020
Institute of Macromolecular Chemistry
2008-2020
University of Portsmouth
2012-2015
University of West Bohemia
2010
Brno University of Technology
2009
Using (1)H and (13)C NMR DFT calculations, the structure interactions of symmetric ethereally fenced hexaarylbenzene receptor 1 with hydronium ions were studied. Both its equimolecular complex 1.H(3)O(+) exhibit C(3v) symmetry. According to DFT, two similar optimal structures exist, more stable one being 15.4 kJ/mol lower in energy. The equilibrium between complexes is characterized by stabilization constant K = 1.97 x 10(6) (i.e., binding eta 6.3) according both proton carbon spectra....
A series of O-substituted alkylglyceryl chitosans with systematically varied alkyl chain length and degree grafting has been employed for the formulation aqueous nanoparticulate systems, which were in turn investigated their effects on a modeled blood-brain-barrier system mouse-brain endothelial cells. Barrier function measurements employing electric cell-substrate impedance sensing analyses tight junction-specific protein profiles have indicated that alkylglyceryl-modified chitosan...
Five
Precise polymer structure: Functionalized gradient diblock copolymers self-assemble into nanoparticles, facilitating drug encapsulation through reversible interactions between copolymer diols and the phenylboronic acid of a metalolacarborane-based model drug.
We introduced a molecular-scale description of disordered on-chain charge carrier states into theoretical model the transport in polymer semiconductors. The presented combines quantum mechanical approach with semi-classical solution inter-chain hopping. Our takes account significant local anisotropy mobility present linear conjugated polymers. Contrary to models based on effective medium approximation, our allowed avoiding artefacts calculated concentration dependence originated its...
The gradient copolymer structure of 3- and 7-(prop-2-ynyl)oxepan-2-one was clearly revealed, rationalized visualized using the Skeist model.
Abstract ACE was applied to the quantitative evaluation of noncovalent binding interactions between benzo‐18‐crown‐6‐ether (B18C6) and several alkali metal ions, Li + , Na K Rb Cs in a mixed binary solvent system, methanol–water (50/50 v/v). The apparent (stability) constants ( b ) B18C6–alkali ion complexes hydro‐organic medium above were determined from dependence effective electrophoretic mobility B18C6 on concentration ions BGE using nonlinear regression analysis. Before analysis,...
In this work, we investigated diketopyrrolopyrrole (DPP) derivatives as potential donor materials for fullerene:DPP solar cells. The 3,6-bis(5-(benzofuran-2-yl)thiophene-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4-dione (DPP(TBFu)2) and 3,6-bis(5-(benzothiophene-2-yl)thiophene-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-1,4-dione (DPP(TBTh)2) were modified by introducing a nitrogen atom into the terminal moiety of molecule. Our quantum-chemical calculations predicted that...
Diketopyrrolopyrroles disubstituted with thiophene derivatives can be used as effective luminophores in guest/host type light emitting diodes.
The population of photogenerated species in organic semiconductors may decay due to their mutual annihilation upon collisions during diffusive motion. standard kinetic models for the decay, n(t), assume a time-invariant diffusion coefficient, i.e., D(t) ≡ constant. This leads failure predicting experimentally observed temporal evolution if it asymptotically approaches power-law n(t) ∼ t–x, with x < 0.5. We have used concept time-dependent coefficient and developed novel mathematical method...
An assessment of several widely used exchange-correlation potentials in computing charge-transfer integrals is performed. In particular, we employ the recently proposed Coulomb-attenuated model which was proven by other authors to improve upon conventional functionals case excitations. For further validation, two distinct approaches compute property question are compared for a phthalocyanine dimer.
Abstract In this study, affinity capillary electrophoresis (ACE) and quantum mechanical density functional theory (DFT) calculations were combined to investigate non‐covalent binding interactions between the hexaarylbenzene‐based receptor ( R ) alkali metal ions, Rb + Cs , in methanol. The apparent (stability) constants K b of complexes with ions methanolic medium determined by ACE from dependence effective electrophoretic mobility on concentration BGE using a non‐linear regression analysis....
Nickel phthalocyanine (NiPc) complexes are known to show a rapid nonradiative deactivation of the photoexcited state through internal conversion. This could be exploited in practical applications, such as photoprotection and photodynamic therapy. The butoxy substitution NiPc plays an important role for drug delivery but also greatly influences its photophysics. We prepared novel peripherally substituted 2,3,9,10,16,17,23,24-octabutoxy nickel(II) characterized pathway solution by femtosecond...