Predictive multiscale free energy simulations of hybrid transition metal catalysts
Lead Research Organisation:
University College London
Department Name: Chemistry
Abstract
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Organisations
Publications
Abdul Nasir J
(2023)
Influence of Solvent on Selective Catalytic Reduction of Nitrogen Oxides with Ammonia over Cu-CHA Zeolite.
in Journal of the American Chemical Society
Guan J
(2023)
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Lu Y
(2023)
Multiscale QM/MM modelling of catalytic systems with ChemShell.
in Physical chemistry chemical physics : PCCP
Zhang X
(2023)
Toward a Consistent Prediction of Defect Chemistry in CeO2.
in Chemistry of materials : a publication of the American Chemical Society
Zhang X
(2023)
Bulk and Surface Contributions to Ionisation Potentials of Metal Oxides
in Angewandte Chemie