101 citations · 160 across the 7 of their papers we have counts for
7 papers
Non-Aqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations
Vojtech Kostal, Pavel Jungwirth, Hector Martinez-Seara
The inclusion of electronic polarization is of crucial importance in molecular simulations of systems containing charged moieties. When neglected, as often done in force field simu…
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…
Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules
Jan Heyda, Halil I. Okur, Jana Hladílková +6
A combination of Fourier transform infrared and phase transition measurements as well as molecular computer simulations, and thermodynamic modeling were performed to probe the mech…
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…