653 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Charles UniversityCZ16 papers
- Czech Academy of SciencesCZ14 papers
- Czech Academy of Sciences, Heyrovsky InstituteCZ4 papers
- FZU ‒ Institute of Physics of the Academy of Sciences of the Czech RepublicCZ4 papers
- Hasselt UniversityBE4 papers
- IMECBE4 papers
- Imec the NetherlandsNL4 papers
- Regional Centre of Advanced Technologies and MaterialsCZ4 papers
- University College LondonGB4 papers
- University of ViennaAT4 papers
- Center for Integrated Quantum Science and TechnologyDE3 papers
- Centre National de la Recherche ScientifiqueFR3 papers
18 papers · 1 filter
Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data
Harry W. Sullivan, Brennon L. Shanks, Matej Cervenka +1
We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using non-stationary…
Experimental Evidence of Quantum Drude Oscillator Behavior in Liquids Revealed with Probabilistic Iterative Boltzmann Inversion
Brennon L. Shanks, Harry W. Sullivan, Pavel Jungwirth +1
The first experimental evidence of quantum Drude oscillator behavior in liquids is determined using probabilistic machine learning-augmented iterative Boltzmann inversion applied t…
Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-based BODIPY Photosensitizer
Mirza Wasif Baig, Marek Pederzoli, Mojmír Kývala +1
A computational study of I-BODIPY (2-ethyl-4,4-difluoro-6,7-diiodo-1,3-dimethyl-4-bora-3a,4a-diaza-s-indacene) was conducted to investigate its photophysical properties as a potent…
Common Cations are not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics
Vojtech Kostal, Philip E. Mason, Hector Martinez-Seara +1
We employed density functional theory-based ab initio molecular dynamics simulations to examine the hydration structure of several common alkali and alkali earth metal cations. We…
Bridging Electrochemistry and Photoelectron Spectroscopy in the Context of Birch Reduction: Detachment Energies and Redox Potentials of Electron, Dielectron, and Benzene Radical Anion in Liquid Ammonia
Tatiana Nemirovich, Vojtech Kostal, Jakub Copko +5
Birch reduction is a time-proven way to hydrogenate aromatic hydrocarbons (such as benzene), which relies on the reducing power of electrons released from alkali metals into liquid…
Benzene Radical Anion Microsolvated in Ammonia Clusters: Modelling the Transition from an Unbound Resonance to a Bound Species
Vojtech Kostal, Krystof Brezina, Ondrej Marsalek +1
The benzene radical anion, well-known in organic chemistry as the first intermediate in the Birch reduction of benzene in liquid ammonia, exhibits intriguing properties from the po…
Electronic Structure of the Solvated Benzene Radical Anion
Krystof Brezina, Vojtech Kostal, Pavel Jungwirth +1
The benzene radical anion is a molecular ion pertinent to several organic reactions, including the Birch reduction of benzene in liquid ammonia. The species exhibits a dynamic Jahn…
A Large Starphene Comprising Pentacene Branches
Jan Holec, Beatrice Cogliati, James Lawrence +9
Starphenes are attractive compounds due to their characteristic physicochemical properties that are inherited from acenes, making them interesting compounds for organic electronics…
Benzene radical anion in the context of the Birch reduction: when solvation is the key
Krystof Brezina, Pavel Jungwirth, Ondrej Marsalek
The benzene radical anion is an important intermediate in the Birch reduction of benzene by solvated electrons in liquid ammonia. Beyond organic chemistry, it is an intriguing subj…
Ground State of the Fe(II)-porphyrin Model System Corresponds to the Quintet State: A DFT and DMRG-based Tailored CC Study
Andrej Antalík, Dana Nachtigallová, Rabindranath Lo +6
Fe(II)-porphyrins (FeP) play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. However, this small…
Laser-Induced Dissociative Recombination of Carbon Dioxide
Hongtao Hu, Seyedreza Larimian, Sonia Erattupuzha +4
We experimentally investigate laser-induced dissociative recombination of CO in linearly polarized strong laser fields with coincidence measurements. Our results show laser-ind…
Universal behaviour of diatomic halo states and the mass sensitivity of their properties
Alec Owens, Vladimir Špirko
The scattering and spectroscopic properties of molecular halo states can serve as sensitive probes of the constancy of the electron-to-proton mass ratio . Since halo sta…
Enhanced sensitivity to a possible variation of the proton-to-electron mass ratio in ammonia
Alec Owens, Sergei N. Yurchenko, Walter Thiel +1
Numerous accidental near-degeneracies exist between the and rotation-vibration energy levels of ammonia. Transitions between these two states possess significantly enh…
Statistical Analysis of -Holes: A Novel Complementary View on Halogen Bonding
Michal H. Kolář, Paolo Carloni, Pavel Hobza
To contribute to the understanding of noncovalent binding of halogenated molecules with a biological activity, electrostatic potential (ESP) maps of more than 2,500 compounds were…
Halogen Bonding in Nucleic Acid Complexes
Michal H. Kolář, Oriana Tabarrini
Halogen bonding (X-bonding) has attracted notable attention among noncovalent interactions. This highly directional attraction between a halogen atom and an electron donor has been…
Reaction Path Averaging: Characterizing the Structural Response of the DNA Double Helix to Electron Transfer
Michal H. Kolář, Tomáš Kubař
A polarizable environment, prominently the solvent, responds to electronic changes in biomolecules rapidly. The knowledge of conformational relaxation of the biomolecule itself, ho…
Computer Modeling of Halogen Bonds and Other -Hole Interactions
Michal H. Kolář, Pavel Hobza
In the field of noncovalent interactions a new paradigm has recently become popular. It stems from the analysis of molecular electrostatic potentials and introduces a label, which…
Quantum Monte Carlo for Noncovalent Interactions: An Efficient Protocol Attaining Benchmark Accuracy
Matúš Dubecký, René Derian, Petr Jurečka +3
Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges o…