A5015128861- X-ray Diffraction in Crystallography
- Advanced Chemical Physics Studies
- Crystallization and Solubility Studies
- biodegradable polymer synthesis and properties
- Spectroscopy and Quantum Chemical Studies
- Enzyme Structure and Function
- Carbon dioxide utilization in catalysis
- Microfluidic and Capillary Electrophoresis Applications
- Quantum, superfluid, helium dynamics
- Advanced X-ray Imaging Techniques
- GaN-based semiconductor devices and materials
- Protein Structure and Dynamics
- Integrated Circuits and Semiconductor Failure Analysis
- Advanced biosensing and bioanalysis techniques
- Machine Learning in Materials Science
- Innovative Microfluidic and Catalytic Techniques Innovation
- Microplastics and Plastic Pollution
- Ga2O3 and related materials
- Microfluidic and Bio-sensing Technologies
- Ultrasonics and Acoustic Wave Propagation
- Quantum and electron transport phenomena
- Advanced Physical and Chemical Molecular Interactions
- Bacterial Identification and Susceptibility Testing
- Antimicrobial Resistance in Staphylococcus
- Advanced Polymer Synthesis and Characterization
Czech Academy of Sciences, Institute of Inorganic Chemistry
2024
RWTH Aachen University
2017-2024
Brookhaven College
2017-2021
Brookhaven National Laboratory
2014-2021
Accelerated Medical Diagnostics (United States)
2020
Institute of Inorganic Chemistry of the Slovak Academy of Sciences
2019
FH Aachen
2019
TU Wien
2015
Rosenberger (Germany)
2014-2015
Paul Scherrer Institute
2014
An immunoassay performed using a microchip electrophoretic system is described. Separation and quantitation of free bound labeled antigen in competitive assay are carried out channels micromachined into fused silica substrates. Such microchips attractive because their small size, ruggedness, amenability to automated handling. The achieves the determination cortisol blood serum over range clinical interest (1-60 micrograms/dL) without need for extraction or other sample preparation steps....
Fully nonlocal exchange-correlation functionals derived from the adiabatic-connection fluctuation-dissipation theorem can go beyond local or gradient corrected and include van der Waals interaction. We implement three of this class, in a pseudopotential plane-wave framework, (1) using random-phase approximation (RPA), (2) adding to RPA short-range correlations $(\mathrm{RPA}+),$ (3) including density fluctuations through an exchange kernel. find binding energy ${\mathrm{H}}_{2}$...
Second order Møller–Plesset perturbation theory at the complete basis set limit and diffusion quantum Monte Carlo are used to examine several low energy isomers of water hexamer. Both approaches predict so-called prism be lowest isomer, followed by cage, book, cyclic isomers. The energies four very similar, all being within 10–15 meV/H2O. These reference data then evaluate performance density-functional exchange-correlation (xc) functionals. A subset xc functionals tested for smaller...
We show that density functional theory within the RPA (random phase approximation for exchange-correlation energy) provides a correct description of bond dissociation in H(2) spin-restricted Kohn-Sham formalism, i.e., without artificial symmetry breaking. present accurate adiabatic connection curves both at equilibrium and beyond Coulson-Fisher point. The strong curvature large length implies important static (left-right) correlation, justifying modern hybrid constructions but also...
In ab initio pseudopotential calculations within density-functional theory the nonlinear exchange-correlation interaction between valence and core electrons is often treated linearly through pseudopotential. We discuss accuracy limitations of this approximation regarding a comparison local density (LDA) generalized gradient approximations (GGA), which we find to describe core-valence markedly different. (1) Evaluating binding properties number typical solids demonstrate that approach namely...
We have developed a rapid molecular mapping technology—Direct Linear Analysis (DLA)—on the basis of analysis individual DNA molecules bound with sequence-specific fluorescent tags. The apparatus includes microfluidic device for stretching in elongational flow that is coupled to multicolor detection system capable single-fluorophore sensitivity. Double-stranded were tagged at motif sites bisPNA (Peptide Nucleic Acid) then stretched and driven stream past confocal fluorescence detectors. DLA...
Generalized gradient approximations (GGA) for the exchange-correlation energy have been suggested to improve upon local-density approximation (LDA) in density-functional theory. It has demonstrated by various authors that correction Becke exchange functional and Perdew correlation energy, as well recent GGA Wang (1991), yield improved cohesive energies solids, correcting overbinding LDA. In this paper we focus on a structural phase transition of Si, which under pressure transforms from...
We compare the performance of generalized gradient approximations (GGA's) and local-density approximation (LDA) in density-functional calculations cohesive properties cubic AlN, GaN, InN. Employing widely adopted pseudopotential approach, calculated data are found to depend significantly on treatment core states group-III ions, hampering a conclusive assessment GGA LDA. Here we perform all-electron full-potential linearized-augmented plane-wave calculation, which use (i) scrutinize results...
Abstract New zinc guanidine complexes with N,O donor functionalities were prepared, characterized by X‐Ray crystallography, and examined for their catalytic activity in the solvent‐free ring‐opening polymerization (ROP) of technical‐grade rac ‐lactide at 150 °C. All showed a high activity. The fastest complex [ZnCl 2 (DMEGasme)] ( C1 ) produced colorless poly(lactide) (PLA) after 90 min conversion 52 % molar masses M w =69 100, polydispersity=1.4). tested different monomer‐to‐initiator...
A competitive immunoassay for cortisol based on capillary electrophoresis (CE) and laser-induced fluorescence is described. The work involved the production of assay reagents development separation conditions allowing routine analysis serum samples. Fluorescein-labeled was synthesized purified. Fab fragments were produced from mouse monoclonal anticortisol antibody purified using a POROS cation exchange chromatography column. After incubation these with serum, free bound labeled antigen...
A novel rapid peptide nucleic acid fluorescence in situ hybridization (FISH) method, Staphylococcus QuickFISH, for the direct detection of species from positive blood culture bottles was evaluated a multicenter clinical study. The method utilizes microscope slide with predeposited positive- and negative-control organisms self-reporting 15-min step, which eliminates need wash step. Five laboratories tested 722 containing gram-positive cocci clusters. sensitivities aureus coagulase-negative...
We provide the expression of exchange-correlation potential in adiabatic connection fluctuation-dissipation (ACFD) framework, for arbitrary time-dependent (TD) kernels. investigate asymptotic behavior ACFD three relevant approximations: random-phase approximation, exact-exchange kernel two-electron systems, and local-density approximation. show that these potentials have expected $\ensuremath{-}{1/r+Q/r}^{3}\ensuremath{-}\ensuremath{\alpha}{/(2r}^{4})$ tail (in closed-shell systems with...
Four non-toxic, highly active and robust complexes have been used in the ring opening polymerisation of non-purifed lactide to substitute Sn(Oct)<sub>2</sub>.
Nine new complexes based on thioether appended iminophenolate (ONS) ligands have been prepared and fully characterized in solution by NMR spectroscopy. Solid-state structures were also obtained for seven complexes. In solution, all monomeric. The highly active the polymerization of purified
Abstract A new aliphatic hybrid guanidine N,O‐donor ligand (TMGeech) and its zinc chloride complex ([ZnCl 2 (TMGeech)]) are presented. This displays high catalytic activity for the ring‐opening polymerization (ROP) of lactide in toluene, exceeding toxic industry standard tin octanoate by a factor 10. The [ZnCl (TMGeech)] is further demonstrated under industrially preferred melt conditions, reaching conversions within seconds. To bridge gap towards sustainable circular (bio)economy, chemical...
We have found that it is possible to use labeled peptide nucleic acid (PNA)-oligomers as probes in pre-gel hybridization experiments, an alternative for Southern hybridization. In this technique, the PNA probe hybridized a denatured DNA sample at low ionic strength and mixture loaded directly on electrophoresis system size separation. Ensuing gel separates single-stranded fragments by length. The neutral backbone of allows imparts very mobility excess PNA. Detection bound direct fluorescence...
We describe a competitive solution-phase immunoassay for serum cortisol determination that involves capillary electrophoresis (CE) combined with laser-induced fluorescence separation and quantification. A polyclonal antibody preparation fluorescein-labeled are used as assay reagents. 8-Anilino-1-naphthalenesulfonic acid was added to the sample during promote release of from endogenous binding proteins. Conditions rapid free bound labeled antigen by CE were developed. Aspects performance...
This letter describes a noncontact, automated means for nondestructively measuring the physical (elastic, thermal, electronic, optical) properties of bulk samples, surfaces, supported or unsupported thin films, and multilayer assemblies. The method, which is based on transient grating technique, uses specially constructed beam-shaping optics to manipulate excitation probe laser beams initiating detecting motions in sample. We illustrate approach by determining thicknesses mechanical metal...
The linear-response Sham–Schlüter equation can be used to calculate an exchange-correlation potential starting from a given approximation for the self-energy. asymptotic behavior of these potentials is, however, much debated, recent work suggesting that they could blow up in finite systems. Here we investigate GW and second-order approximations We show do not diverge, correlation itself has −α/(2r4) tail (under appropriate conditions), where α depends on also provide further justification...
The band structure of the zinc-blende phase AlN, GaN, and InN is calculated employing exact-exchange (EXX) Kohn-Sham density-functional theory a pseudopotential plane-wave approach. cation semicore $d$-electrons are treated both as valence core states. EXX gaps AlN GaN (obtained with $\mathrm{Ga}\phantom{\rule{0.2em}{0ex}}3d$ electrons included states) in excellent agreement previous results, GW calculations, experiment. Inclusion states leads to large reduction InN. Contrary common belief,...