A5057926159- Asymmetric Hydrogenation and Catalysis
- Supramolecular Chemistry and Complexes
- Catalytic Cross-Coupling Reactions
- Fullerene Chemistry and Applications
- Machine Learning in Materials Science
- Chemical Synthesis and Reactions
- Molecular Junctions and Nanostructures
- Innovative Microfluidic and Catalytic Techniques Innovation
- Organometallic Complex Synthesis and Catalysis
- Synthetic Organic Chemistry Methods
- Carbon Nanotubes in Composites
- Topic Modeling
- Crystallization and Solubility Studies
- Graphene research and applications
- Magnetism in coordination complexes
- X-ray Diffraction in Crystallography
- Synthesis and Properties of Aromatic Compounds
- Advanced Chemical Physics Studies
- Chemical Synthesis and Analysis
- Bioinformatics and Genomic Networks
- Electrocatalysts for Energy Conversion
- Catalytic Alkyne Reactions
- Metabolomics and Mass Spectrometry Studies
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- Pluripotent Stem Cells Research
TU Wien
2022-2025
Biocrates Life Sciences (Austria)
2024
Universität Innsbruck
2020-2022
Karolinska Institutet
2022
University of Helsinki
2022
Centre of Biosciences of the Slovak Academy of Sciences
2020
Institute of Inorganic Chemistry of the Slovak Academy of Sciences
2020
Supramolecular transition-metal catalysts with tailored reaction environments allow for the usage of abundant 3d metals as catalytic centres, leading to more sustainable chemical processes. However, such are large and flexible systems intricate interactions, resulting in complex coordinates. To capture their dynamic nature, we developed a broadly applicable, high-throughput workflow, leveraging quantum mechanics/molecular mechanics molecular dynamics (QM/MM MD) explicit solvent, investigate...
In quantum chemistry, diffusion-controlled reactions are typically characterised by a monotonous rise in electronic energy, indicative of barrierless process. reality, this change energy is accompanied an increase entropy, thereby introducing barrier free energy. While standard chemical models fall short capturing phenomenon, we have developed cost-efficient method to address challenge. By tracking changes covalent bonding based on descriptors, can model the onset entropy along reaction...
N-Heterocyclic carbene (NHC) gold(I) complexes offer great prospects in medicinal chemistry as antiproliferative, anticancer, and antibacterial agents. However, further development requires a thorough understanding of their reaction behavior aqueous media. Herein, we report the conversion bromido[3-ethyl-4-(4-methoxyphenyl)-5-(2-methoxypyridin-5-yl)-1-propylimidazol-2-ylidene]gold(I) ((NHC)AuIBr, 1) complex acetonitrile/water mixtures to...
Olefin metathesis is one of the most significant transformations in organic chemistry and an excellent example for efficient homogeneous catalysis. Although currently used catalysts are primarily based on 4d 5d metals, cycloaddition cycloreversion reactions can also be attributed to first-row transition such as Fe. Surprisingly, potential Mn(I)-based olefin has been unexplored despite their prominence catalysis diagonal relationship Ru(II). In present study, we have investigated prospective...
We introduce PyConSolv, a freely available Python package that automates the generation of conformers metal- and nonmetal-containing complexes in explicit solvent, through classical molecular dynamics simulations. Using streamlined workflow interfacing with widely used computational chemistry software, PyConSolv is an all-in-one tool for any solvent. Input requirements are minimal; only geometry structure desired solvent xyz (XMOL) format needed. The can also account charged systems, by...
Schizophrenia (SCZ) is a neuropsychiatric disorder, caused by combination of genetic and environmental factors. The etiology behind the disorder remains elusive although it hypothesized to be associated with aberrant response neurotransmitters, such as dopamine glutamate. Therefore, investigating link between dysregulated metabolites distorted neurodevelopment holds promise offer valuable insights into underlying mechanism this complex disorder. In study, we aimed explore presumed...
Development of C-N coupling methodologies based on Earth-abundant metals is a promising strategy in homogeneous catalysis for sustainable processes. However, such systems suffer from deactivation and low catalytic activity. We here report that encapsulation Cu(I) within the phenanthroyl-containing calix[8]arene derivative 1,5-(2,9-dimethyl-1,10-phenanthroyl)-2,3,4,6,7,8-hexamethyl-p-tert-butylcalix[8]arene (C8PhenMe6 ) significantly enhances activity up to 92 % yield reaction aryl halides...
Supramolecular transition metal catalysts with tailored reaction environments allow for the usage of abundant 3d metals as catalytic centres, leading to more sustainable chemical processes. However, such are large and flexible systems intricate interactions, resulting in complex coordinates. To capture their dynamic nature, we developed a broadly applicable, high-throughput workflow, leveraging quantum mechanics/molecular mechanics (QM/MM) molecular dynamics explicit solvent, investigate...
The synthesis of imines denotes a cornerstone in organic chemistry. use alcohols as renewable substituents for carbonyl-functionality represents an attractive opportunity. Consequently, carbonyl moieties can be situ generated from upon transition-metal catalysis under inert atmosphere. Alternatively, bases utilized aerobic conditions. In this context, we report the benzyl and anilines, promoted by KO
Abstract Functionalization of the phenolic rim p‐tert‐ butylcalix[8]arene with phenanthroline to create a cavity leads formation two regioisomers. Substitution positions 1 and 5 produces known C 2v ‐symmetric regioisomer 1,5‐(2,9‐dimethyl‐1,10‐phenanthroyl)‐ p ‐ tert ‐butylcalix[8]arene ( L 1,5 ), while substitution 4 s 1,4‐(2,9‐dimethyl‐1,10‐phenanthroyl)‐ 1,4 ) described herein. [ Cu(L )I ] was synthesized from CuI in good yield characterized spectroscopically. To evaluate effect its on...
Olefin metathesis is one of the most significant transformations in organic chemistry and an excellent example for efficient homogeneous catalysis. Although currently used catalysts are primarily based on 4d 5d metals, cycloaddition cycloreversion reactions can also be attributed to first-row transition such as Fe. Surprisingly, potential Mn(I) olefin has been unexplored, despite its prominence catalysis diagonal relationship Ru(II). In present study, we have investigated prospective...
The topochemically controlled regiospecific antipodal C<sub>60</sub>difunctionalization proceeds<italic>via</italic>an ‘inverted sandwich’ with double-decker π–π-stacking interactions.
We introduce PyConSolv, a freely available python package that automates the generation of conformers metal and non-metal containing complexes in explicit solvent, through classical molecular dynamics simulations. Using streamlined workflow interfacing with widely used computational chemistry software, PyConSolv is an all-in-one tool for any solvent. Input requirements are minimal, only geometry structure desired solvent xyz (XMOL) format needed. The can also account charged systems, by...
Olefin metathesis is one of the most significant transformations in organic chemistry and an excellent example for efficient homogeneous catalysis. Although currently used catalysts are primarily based on 4d 5d metals, cycloaddition cycloreversion reactions can also be attributed to first-row transition such as iron. Surprisingly, potential Mn(I) olefin has been unexplored, despite its prominence catalysis diagonal relationship Ru(II). In present paper, we have investigated prospective...
We analyze the mechanism of topochemically controlled difunctionalization C60 and anthracene, where an anthracene molecule is transferred from one monoadduct to another under exclusive formation equal amounts difficult make antipodal bisadduct. Our herein disclosed dispersion corrected DFT studies show transfer take place in a synchronous retro Diels-Alder/Diels-Alder reaction: dissociates fullerene intermediate, while already undergoing stabilizing interactions with both neighboring...
We analyze the mechanism of topochemically controlled difunctionalization C60 and anthracene, where an anthracene molecule is transferred from one monoadduct to another under exclusive formation equal amounts difficult make antipodal bisadduct. Our herein disclosed dispersion corrected DFT studies show transfer take place in a synchronous retro Diels-Alder/Diels-Alder reaction: dissociates fullerene intermediate, while already undergoing stabilizing interactions with both neighboring...
Ever since the discovery of fullerenes, their mono- and multi-functionalization by exohedral addition chemistry has been a fundamental topic. A few years ago, topochemically controlled regiospecific di-functionalization C60 fullerene anthracene in solid state was discovered. In present work, we analyze mechanism this unique reaction, where an molecule is transferred from one mono-adduct to another under exclusive formation equal amounts difficult make, highly useful, antipodal bis-adduct....
We analyze the mechanism of topochemically controlled difunctionalization C60 and anthracene, where an anthracene molecule is transferred from one monoadduct to another under exclusive formation equal amounts difficult make antipodal bisadduct. Our herein disclosed dispersion corrected DFT studies show transfer take place in a synchronous retro Diels-Alder/Diels-Alder reaction: dissociates fullerene intermediate, while already undergoing stabilizing interactions with both neighboring...
The Cover Feature illustrates the C−N coupling of aniline and aryl bromide in cavity a supramolecular copper phenanthroline calix[8]arene catalyst. In their Research Article, R. A. Talmazan, J. Refugio Monroy co-workers showed how encapsulation an otherwise poor Cu(I) catalyst by enhances catalytic activity for between amines halides. Yields up to 92% were achieved with low loadings (2.5% mol). A multiscale computational protocol based on DFT MD simulations revealed origins drastically...