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

par Šebesta, Filip
Publié dans: 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

par Šebesta, Filip
Publié dans: Journal of computational chemistry (2017)