The application of QM/MM simulations in heterogeneous catalysis - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/D2CP04537K
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Interplay of Quantum Confinement and Strain Effects in Type I to Type II Transition in GeSi Core–Shell Nanocrystals | The Journal of Physical Chemistry C
Modeling of Structure H Carbon Dioxide Clathrate Hydrates: Guest–Lattice Energies, Crystal Structure, and Pressure Dependencies | The Journal of Physical Chemistry C
Interplay of Quantum Confinement and Strain Effects in Type I to Type II Transition in GeSi Core–Shell Nanocrystals | The Journal of Physical Chemistry C
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The application of QM/MM simulations in heterogeneous catalysis - Physical Chemistry Chemical Physics (RSC Publishing) DOI:10.1039/D2CP04537K
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The Role of Reducible Oxide–Metal Cluster Charge Transfer in Catalytic Processes: New Insights on the Catalytic Mechanism of CO Oxidation on Au/TiO2 from ab Initio Molecular Dynamics | Journal of the American
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