QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond Model for evaluation of the reaction energy profiles in solutions with constant pH

von Šebesta, Filip
Veröffentlicht in: Journal of computational chemistry (2020)

The influence of the metal cations and microhydration on the reaction trajectory of the N3 ↔ O2 thymine proton transfer Quantum mechanical study

von Šebesta, Filip
Veröffentlicht in: Journal of computational chemistry (2017)