Massimo Bocus

Dynamic Evolution and Stability of Ketenes in MAPO-18 (M = Si or Mg): Molecular Insights into the Reaction Mechanism for CO2-to-Hydrocarbons

AEI topology molecular sieves (MAPO-18) have shown promising properties as components of OX-ZEO type tandem catalysts, where the Brønsted acid sites (BAS) introduced by different framework substitutions lead to distinct catalytic mechanisms on the CO2-to-hydrocarbons conversion....

ThermoLIB─A Python Library for Constructing and Post-Processing Free-Energy Surfaces to Extract Thermodynamic and Kinetic Properties

Abstract ThermoLIB is a Python/Cython library designed to be used as a postprocessing tool for constructing free-energy surfaces, including adequate error estimation from the output of molecular simulations, transforming them between different collective variables (CVs), and extr...