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Articles by Massimo Bocus
A Novel NPT Thermodynamic Integration Scheme to Derive Rigorous Gibbs Free Energies for Crystalline Solids Click to copy article link Article link copied!
1. Introduction Click to copy section linkSection link copied! Crystalline materials often exist in multiple structural forms, called phases. For example, ice shows a remarkable degree of polymorphism. (1−3) The strong dipole moment and bend geometry of water molecules cause them to organize in complex hydrogen-bonded networks. As a result, ice exhibits over 20 different crystalline phases, with even more theoretically predicted.
Confined hot-pressurized water in Brønsted-acidic beta zeolite speeds up the O demethylation of guaiacol - Nature Catalysis
Abstract Biorefinery technologies that convert lignin into platform chemicals are essential to reduce our future dependence on fossil resources. In these technologies, a key process is the acid-catalysed O demethylation of guaiacol derivatives in hot-pressurized water using Brønsted mineral acids or microporous zeolites. The fundamental understanding of how hydronium ions behave in a confined environment versus bulk is still limited.
The Operando Nature of Isobutene Adsorbed in Zeolite H‐SSZ‐13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy
Supporting Information As a service to our authors and readers, this journal provides supporting information supplied by the authors. Such materials are peer reviewed and may be re-organized for online delivery, but are not copy-edited or typeset. Technical support issues arising from supporting information (other than missing files) should be addressed to the authors.
The Operando Nature of Isobutene Adsorbed in Zeolite H−SSZ−13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy
Introduction Zeolites are microporous, crystalline aluminosilicate materials. The charge imbalance created by the defective substitution of Si4+ with Al3+ can be compensated by the presence of an acidic proton (the Brønsted acid site, or BAS for short) on one of the oxygen atoms in the Al first coordination sphere.
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics
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Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics - Nature Communications
Abstract Proton hopping is a key reactive process within zeolite catalysis. However, the accurate determination of its kinetics poses major challenges both for theoreticians and experimentalists.
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