A5004404643- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Molecular spectroscopy and chirality
- Molecular Junctions and Nanostructures
- Advanced Memory and Neural Computing
- Photoreceptor and optogenetics research
- Axial and Atropisomeric Chirality Synthesis
- Electrocatalysts for Energy Conversion
- Machine Learning in Materials Science
- Advanced NMR Techniques and Applications
- Perovskite Materials and Applications
- Origins and Evolution of Life
- Various Chemistry Research Topics
- Organic Light-Emitting Diodes Research
- Organophosphorus compounds synthesis
- Fullerene Chemistry and Applications
- Photochemistry and Electron Transfer Studies
- Porphyrin and Phthalocyanine Chemistry
- Protein Structure and Dynamics
- Photochromic and Fluorescence Chemistry
Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry
2022-2025
University of Chemistry and Technology, Prague
2023
Charles University
2021
Excitation energies of the lowest singlet and triplet state molecules whose first excited lies energetically below have been studied computationally at (time-dependent) density functional theory, coupled-cluster, second-order multiconfiguration perturbation theory levels. The calculations ab initio levels show that singlet-triplet gap is inverted as compared to one expected from Hund's rule, whereas all functionals yield state. Double excitations responsible for identified. Employing...
Endohedral fullerenes with a dipolar molecule enclosed in the fullerene cage have great potential molecular electronics, such as diodes, switches, or memristors. Here, we study series of model systems based on MX@D5h(1)-C70 (M = metal hydrogen, X halogen chalcogen) endohedral to identify memristors and derive general formula for rapid identification among analogous MX@Cn systems. To obtain sufficiently accurate results switching barriers encapsulation energies, perform benchmark ten DFT...
Molecular dynamics with orientational constraints (MDOC) simulations use NMR parameters as tensorial in the stereochemical analysis of small molecules.
Abstract In this paper, an in silico proof of concept a spinristor is proposed and provided; new electronic component that combines spin‐filter memristor single molecule, useful for in‐memory processing. It builds on the idea open‐shell transition metal ion enclosed within elliptical fullerene connected to pair electrodes. The spin‐ electronic‐polarization induced by metallic leads differential rectification electrons at low voltages applied between source–drain electrodes, V SD . position...
Residual dipolar couplings (RDCs) are employed in NMR analysis when conventional methods, such as
Here, we propose and provide in silico proof of concept a spinristor; new molecular electronic component that combines spin-filter, rectifier, switch, single molecule for in-memory processing. It builds on the idea an open-shell transition metal ion enclosed within elliptical fullerene connected to source, drain, pair gate electrodes. The spin- polarization due leads differential rectification electrons at low voltages applied between source-drain electrodes, VSD. position encapsulated can...
Here, we propose and provide in silico proof of concept a spinristor; new molecular electronic component that combines spin-filter, rectifier, switch, single molecule for in-memory processing. It builds on the idea an open-shell transition metal ion enclosed within elliptical fullerene connected to source, drain, pair gate electrodes. The spin- polarization due leads differential rectification electrons at low voltages applied between source-drain electrodes, VSD. position encapsulated can...