A5067559032- Advanced Chemical Physics Studies
- Atomic and Molecular Physics
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Cold Atom Physics and Bose-Einstein Condensates
- Molecular spectroscopy and chirality
- Molecular Spectroscopy and Structure
- Inorganic Fluorides and Related Compounds
- Photochromic and Fluorescence Chemistry
- Porphyrin and Phthalocyanine Chemistry
- Nuclear physics research studies
- Photoreceptor and optogenetics research
- Nuclear Physics and Applications
- Supramolecular Chemistry and Complexes
- Radioactive element chemistry and processing
- Mass Spectrometry Techniques and Applications
- Atomic and Subatomic Physics Research
- Spectroscopy and Laser Applications
- Crystallography and molecular interactions
- Molecular Junctions and Nanostructures
- Organoboron and organosilicon chemistry
- Luminescence and Fluorescent Materials
- Microstructure and Mechanical Properties of Steels
- Iron oxide chemistry and applications
- Luminescence Properties of Advanced Materials
University of Groningen
2022-2025
Comenius University Bratislava
2016-2025
National Institute for Subatomic Physics
2024
Norwegian Academy of Science and Letters
2017-2020
Massey University
2015-2019
Centre for Advanced Study
2017-2019
University Library in Bratislava
2016-2018
Abstract Molecules containing short-lived, radioactive nuclei are uniquely positioned to enable a wide range of scientific discoveries in the areas fundamental symmetries, astrophysics, nuclear structure, and chemistry. Recent advances ability create, cool, control complex molecules down quantum level, along with recent upcoming species production at several facilities around world, create compelling opportunity coordinate combine these efforts bring precision measurement extreme nuclei. In...
The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up pentuple excitation level including Breit QED contributions. We reach meV (with respect experimental values) by carefully accounting for all individual contributions beyond standard approach. Thus, we are able resolve long-standing discrepancy between theoretical IP EA gold.Received 30 October...
The NL-eEDM collaboration is building an experimental setup to search for the permanent electric dipole moment of electron in a slow beam cold barium fluoride molecules [Eur. Phys. J. D, 72, 197 (2018)]. Knowledge molecular properties BaF thus needed plan measurements and particular determine optimal laser-cooling scheme. Accurate reliable theoretical predictions these require incorporation both high-order correlation relativistic effects calculations. In this work investigations ground...
Abstract One of the most important properties influencing chemical behavior an element is electron affinity (EA). Among remaining elements with unknown EA astatine, where one its isotopes, 211 At, remarkably well suited for targeted radionuclide therapy cancer. With At − anion being involved in many aspects current astatine labeling protocols, knowledge this prime importance. Here we report measured value to be 2.41578(7) eV. This result compared state-of-the-art relativistic quantum...
The development of new photochromic systems is motivated by the possibility controlling properties and functions materials with high spatial temporal resolution in a reversible manner. While there are several classes photoswitches operating solution, design efficiently solid state remains highly challenging, mainly due to limitations related confinement effects. Triaryl-hydrazones represent relatively subclass bistable hydrazone exhibiting efficient Z/E photochromism solution. As "large...
Abstract Highly accurate and precise electronic structure calculations of heavy radioactive atoms their molecules are important for several research areas, including chemical, nuclear, particle physics. Ab initio quantum chemistry can elucidate structural details in these systems that emerge from the interplay relativistic electron correlation effects, but large number electrons complicates calculations, scarcity experiments prevents insightful theory-experiment comparisons. Here we report...
Calculations of the first and second ionization potentials electron affinities superheavy elements 115--117 are presented. The calculations performed in framework Dirac-Coulomb Hamiltonian, results corrected for Breit QED contributions. Correlation is treated by relativistic coupled cluster approach with single, double, perturbative triple excitations [CCSD(T)]. same used to calculate lighter homologues, Bi, Po, At. Comparison available experimental values these atoms, namely, (IPs) At IP EA...
We present a comprehensive theoretical study of the ionization potentials $M\mathrm{F}$ $(M=\mathrm{Ca}, \mathrm{Sr}, \mathrm{and} \mathrm{Ba})$ molecules using state-of-the-art relativistic coupled-cluster approach with single, double, and perturbative triple excitations [CCSD(T)]. have further corrected our results for higher-order (up to full triples) QED self-energy vacuum-polarization contributions. performed an extensive investigation effect various computational parameters on...
We present a novel technique to probe electroweak nuclear properties by measuring parity violation (PV) in single molecular ions Penning trap. The trap's strong magnetic field Zeeman shifts opposite-parity rotational and hyperfine states into near degeneracy. weak interaction-induced mixing between these degenerate can be larger than atoms more 12 orders of magnitude, thereby vastly amplifying PV effects. molecule sensitivity would suitable for applications nuclei across the chart, including...
We present a detailed non-relativistic study of the atoms H, He, C and K molecule CH4 in centre spherical soft confinement potential form VN(r)=(r/r0)N with stiffness parameter N radius r0. The approaches hard-wall limit as N→∞, giving more picture confinement. confined hydrogen atom is considered base model: it treated numerically to obtain ground- excited-state energies nodal positions eigenstates convergence towards limit. also derive some important analytical relations. use Gaussian...
Abstract Herein we detail a practical synthesis of bullvalene and variety mono‐ disubstituted analogues through cobalt‐catalysed [6+2] cycloaddition cyclooctatetraene to alkynes, followed by photochemical di‐π‐methane rearrangement. The application isomer‐network analysis, coupled with quantum‐chemical calculations, provides powerful automated tool for predicting the properties isomer networks.
We present a theory-experiment investigation of the helically chiral compounds Ru(acac)3 and Os(acac)3 as candidates for next-generation experiments detection molecular parity violation (PV) in vibrational spectra. used relativistic density functional theory calculations to identify optimal modes with expected PV effects exceeding by up 2 orders magnitude projected instrumental sensitivity ultrahigh resolution experiment under construction at Laboratoire de Physique des Lasers Paris....
We report measured and calculated values of radiative decay rates vibrational branching fractions for the $A{\phantom{\rule{0.16em}{0ex}}}^{2}\mathrm{\ensuremath{\Pi}}(v=0)$ state $^{24}\mathrm{Mg}^{19}\mathrm{F}$. The rate measurements use time-correlated single-photon counting with roughly 1% total uncertainty. Branching-fraction are performed using two calibrated imaging systems to achieve few percent multireference relativistic ab initio methods calculate Franck-Condon factors transition...
Parity non-conservation (PNC) due to the weak interaction is predicted give rise enantiomer dependent vibrational constants in chiral molecules, but phenomenon has so far eluded experimental observation. The enhanced sensitivity of molecules physics beyond Standard Model (BSM) led substantial advances molecular precision spectroscopy, and these may be applied PNC searches as well. Specifically, trapped ion experiments leverage universality trapping charged particles optimize species studied...
We present CCSD(T) interaction energies and the bonding analysis for complexes of Cu, Ag, Au with lone-pair ligands H2O, OF2, OMe2, NH3, NF3, NMe3, H2S, SF2, SMe2, PH3, PF3, PCl3, PMe3 (ML complexes). Both electron correlation relativistic effects are crucial in all complexes. AuPH3, AuPF3, AuPCl3 (AuPX3) exhibit particularly large effects, 30-46 kJ/mol. Upon neglecting Au-P bonds almost vanish aside from weak long-range van der Waals interactions. Highest binding computed Au, followed by Cu...
Boronate ester bullvalenes are now accessible in two to four operationally simple steps. This unlocks late-stage diversification through Suzuki cross-coupling reactions give mono-, di-, and trisubstituted bullvalenes. Moreover, a linchpin strategy enables preprogrammed installation of different substituents. Analysis solution phase isomer distributions single-crystal X-ray structures reveals that preference the crystal lattice is due general shape selectivity.
Abstract The acetone molecule is investigated in its ground state and valence 1,3n-π*, 1,3π-π*, 1,3σ-π* excited states Rydberg 1,3n-3s, 1,3π-3 , 1,3n-3py 1,3π-3py using the CASSCF, CASPT2, CCSD(T) methods. Equilibrium geometries of are obtained their changes with respect to discussed. For most C2v symmetry lowered Cs symmetry. A series vertical adiabatic excitation energies presented along for states. main body paper contains Finite-Field Perturbation Theory (FFPT) calculations electric...
We propose to use diatomic molecular ions search for strongly enhanced effects of variation fundamental constants. The relative enhancement occurs in transitions between nearly degenerate levels different nature. Since the trapping techniques have already been developed, molecules HBr$^+$, HI$^+$, Br$^+_2$, I$^+_2$, IBr$^+$, ICl$^+$, and IF$^+$ are very promising candidates such future studies.
Precise experimental setups for detection of variation fundamental constants, scalar dark matter, or gravitational waves, such as laser interferometers, optical cavities, and resonant-mass detectors, are directly linked to measuring changes in material size. Here we present calculated experiment-derived estimates both α μ dependence lattice constants bond lengths selected solid-state materials diatomic molecules that needed interpretation experiments.Received 11 September 2018Revised 8 March...
High-precision tests of fundamental symmetries are looking for the parity- ($\mathcal{P}$), time-reversal- ($\mathcal{T}$) violating electric dipole moment electron (eEDM) as proof physics beyond Standard Model. Particularly, in polyatomic molecules, complex vibrational and rotational structure gives possibility to reach high enhancement $\mathcal{P},\mathcal{T}$-odd effects moderate fields, with increasing statistical sensitivity by using laser cooling. In this work, we calculate molecular...
The isotopically chiral molecular ion CHDBrI + is identified as an exceptionally promising candidate for the detection of parity violation in vibrational transitions.
High-precision measurements of symmetry violations in molecules are a promising route to test the standard model particle physics. In particular, violation parity $(P)$ and time-reversal $(T)$ is enhanced LaS, LaO, LuO due small energy differences between states opposite (0.2 ${\mathrm{cm}}^{\ensuremath{-}1}$ or less) electronic ground state. We calculate molecular enhancement for relevant symmetry-violating interactions these molecules, i.e., $P,T$-violating electron electric dipole moment...
Density functional theory (DFT) functionals for calculations of binding energies (BEs) the polyethylene (PE) chains cross-linked by selected metal atoms (M) are benchmarked against DLPNO–CCSD(T) and DLPNO–CCSD(T1) data. PEX-M-PEX complexes as compared with plain parallel PEX···PEX X = 3–9 carbon model species characterized a cooperative effect covalent C-M-C bonds interchain dispersion interactions. The accuracy DLPNO–CC methods was assessed comparison BEs canonical CCSD(T) results small...