M
Mario Vazdar
Researcher at Academy of Sciences of the Czech Republic
Publications - 83
Citations - 2178
Mario Vazdar is an academic researcher from Academy of Sciences of the Czech Republic. The author has contributed to research in topics: Lipid bilayer & Membrane. The author has an hindex of 23, co-authored 73 publications receiving 1783 citations. Previous affiliations of Mario Vazdar include University of Zagreb & Tampere University of Technology.
Papers
More filters
Journal ArticleDOI
The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems
Mario Barbatti,Giovanni Granucci,Maurizio Persico,Matthias Ruckenbauer,Mario Vazdar,Mirjana Eckert-Maksić,Hans Lischka +6 more
TL;DR: The N ewton -X program package as mentioned in this paper is based on Tully's surface hopping approach and can be used to perform both adiabatic and nonadiabatic simulations.
Journal ArticleDOI
Arginine "Magic": Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides.
Mario Vazdar,Jan Heyda,Philip E. Mason,Giulio Tesei,Christoph Allolio,Mikael Lund,Pavel Jungwirth +6 more
TL;DR: By a combination of molecular dynamics with electronic structure calculations and electrophoretic, as well as spectroscopic, experiments, it is demonstrated that aqueous guanidinium cations form (weakly) thermodynamically stable like-charge ion pairs.
Journal ArticleDOI
The nonadiabatic deactivation paths of pyrrole
TL;DR: A new deactivation mechanism based on an out-of-plane ring deformation that directly couples the charge transfer 1pipi* and ground states is presented, thus offering a more complete interpretation of the pyrrole photodynamics.
Journal ArticleDOI
Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study.
TL;DR: The problem of the double bond flipping interconversion of the two equivalent ground state structures of cyclobutadiene (CBD) is addressed at the multireference average-quadratic coupled cluster level of theory, which is capable of optimizing the structural parameters of the ground, transition, and excited states on an equal footing.
Journal ArticleDOI
Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization
TL;DR: In this article, the affinity of halide anions to the water/oil interface is investigated using molecular dynamics simulations effectively accounting for polarization effects by an electronic continuum correction, which is practically realized via rescaling of the ionic charges.