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Infrared spectroscopic study of the amidation reaction of aminophenyl modified Au surfaces and p-nitrobenzoic acid as model system
Xin Zhang, Guoguang Sun, Karsten Hinrichs, Silvia Janietz, Joerg Rappich
DOI: 10.1039/C0CP00058B
Effects of counterpoise correction and basis set extrapolation on the MP2 geometries of hydrogen bonded dimers of ammonia, water, and hydrogen fluoride
Martin Torheyden, Sebastian Höfener, Wim Klopper
DOI: 10.1039/C0CP01493A
Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution
Emilia Tang, Devis Di Tommaso, Nora H. de Leeuw
DOI: 10.1039/C0CP00175A
Photocatalytic disproportionation of nitrite to dinitrogen and nitrate in an aqueous suspension of metal-loaded titanium(iv) oxidenanoparticles
Hiroshi Kominami, Hitoshi Gekko, Keiji Hashimoto
DOI: 10.1039/C0CP00794C
Computational screening of metal–organic frameworks for large-molecule chemical sensing
Jeffery A. Greathouse, Nathan W. Ockwig, Louise J. Criscenti, T. R. Guilinger, Phil Pohl, Mark D. Allendorf
DOI: 10.1039/C0CP00092B
Hydrolysis of tetravalent group IV metal ions: an ab initio simulation study
Len Herald V. Lim, Anirban Bhattacharjee, Bernhard R. Randolf, Bernd M. Rode
DOI: 10.1039/C0CP00459F
Melting entropy of nanocrystals: an approach from statistical physics
A. Safaei, M. Attarian Shandiz
DOI: 10.1039/C004237D
Field-controlled magnetic order with insulator–metal transitions in a periodic Anderson-like organic polymer
L. J. Ding, H. H. Fu
DOI: 10.1039/C0CP00185F
Thermodynamic investigations of methyl tert-butyl ether and water mixtures
Troels Bach Nielsen, Søren Hvidt, Søren Rud Keiding, Christian Petersen, Peter Westh, Kristian Keiding
DOI: 10.1039/C0CP00494D
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