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Volumn 112, Issue 16, 2008, Pages 5153-5162

Molecular dynamics simulations of dendrimer-encapsulated α-Keggin ions in trichloromethane solution

Author keywords

[No Author keywords available]

Indexed keywords

DENDRIMERS; ELECTROLYSIS; ENZYMES; FOOD ADDITIVES; HYBRID MATERIALS; IONS; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; NANOFLUIDICS; OLEFINS; QUANTUM CHEMISTRY; REACTION KINETICS; SHELLS (STRUCTURES); SULFUR COMPOUNDS;

EID: 46849115626     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp710215u     Document Type: Article
Times cited : (21)

References (29)
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    • Hill, C. L., Ed. J. Mol. Catal A 2007,262, 1-242 (special on polyoxometalates in catalysis).
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    • To be submitted for publication
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    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.: Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.: Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q,; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision G.02; Gaussian, Inc.: Wallingford, CT, 2004.
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    • We do not expect a change of the criterion for substrate permeability to induce much rearrangement in this sequence. Instead of the nearest maximum value of gxHocuM we could have used an integral of 4πr2gXH CHC13(r) over some suitably chosen radial range
    • CHC13(r) over some suitably chosen radial range.
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