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Project

DEFect NETwork materials science and engineering

Information

Project Team

Organisations

Outputs and Outcomes

Publications

ReaxFF parameter optimization with Monte-Carlo and evolutionary algorithms : guidelines and insights

Ganna ShchygolAlexei YakovlevTomáš TrnkaAdri CT van DuinToon Verstraelen

A1 Journal Article in JOURNAL OF CHEMICAL THEORY AND COMPUTATION

2019

Nature of active sites on UiO-66 and beneficial influence of water in the catalysis of Fischer esterification

Chiara CaratelliJulianna HajekFrancisco G CirujanoMichel WaroquierFrancesc X Llabres i XamenaVeronique Van Speybroeck

A1 Journal Article in JOURNAL OF CATALYSIS

2017