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Reverse hydrogen spillover in supported subnanosize clusters of the metals of groups 8 to 11. A computational model study.
Vayssilov GN, Rösch N. Vayssilov GN, et al. Phys Chem Chem Phys. 2005 Dec 7;7(23):4019-26. doi: 10.1039/b511842e. Phys Chem Chem Phys. 2005. PMID: 19810333
In a recent computational study [G. N. Vayssilov, B. C. Gates and N. Rosch, Angew. Chem., Int. Ed. ...
In a recent computational study [G. N. Vayssilov, B. C. Gates and N. Rosch, Angew. Chem., Int. Ed. ...
Effects of the Aluminum Content of a Zeolite Framework:  A DFT/MM Hybrid Approach Based on Cluster Models Embedded in an Elastic Polarizable Environment.
Ivanova Shor EA, Shor AM, Nasluzov VA, Vayssilov GN, Rösch N. Ivanova Shor EA, et al. J Chem Theory Comput. 2005 May;1(3):459-71. doi: 10.1021/ct049910n. J Chem Theory Comput. 2005. PMID: 26641513
To account for both electrostatic and mechanical interaction between the QM cluster and its MM environment, we used cluster models embedded in the covalent variant of the elastic polarizable environment (covEPE) [Nasluzov, V. A.; Ivanova, E. A.; Shor, A. M.; Vayssilov, …
To account for both electrostatic and mechanical interaction between the QM cluster and its MM environment, we used cluster models embedded …