Mirjana Eckert‐Maksić

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 et al. · Journal of Photochemistry and Photobiology A Chemistry · 2006 · 496 citations

Engineering, Physics, Natural Sciences +8

Automerization reaction of cyclobutadiene and its barrier height: An <i>ab initio</i> benchmark multireference average-quadratic coupled cluster study

Mirjana Eckert‐Maksić, Mario Vazdar, Mario Barbatti et al. · The Journal of Chemical Physics · 2006 · 113 citations

Towards an environmentally-friendly laboratory: dimensionality and reactivity in the mechanosynthesis of metal–organic compounds

Vjekoslav Štrukil, L. Fábián, David G. Reid et al. · Chemical Communications · 2010 · 106 citations

The nonadiabatic deactivation paths of pyrrole

Mario Barbatti, Mario Vazdar, Adélia J. A. Aquino et al. · The Journal of Chemical Physics · 2006 · 106 citations

A model for a solvent-free synthetic organic research laboratory: click-mechanosynthesis and structural characterization of thioureas without bulk solvents

Vjekoslav Štrukil, Marina Diana Igrc, L. Fábián et al. · Green Chemistry · 2012 · 92 citations

Materials Science, Synthetic Macromolecule, Structural Characterization +12