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Hartree-Fock energy partitioning in terms of Hirshfeld atoms.
Mandado M, Van Alsenoy C, Geerlings P, De Proft F, Mosquera RA. Mandado M, et al. Among authors: van alsenoy c. Chemphyschem. 2006 Jun 12;7(6):1294-305. doi: 10.1002/cphc.200500606. Chemphyschem. 2006. PMID: 16700090
Variation of ion polarizability from vacuum to hydration: insights from Hirshfeld partitioning.
Bauer BA, Lucas TR, Krishtal A, Van Alsenoy C, Patel S. Bauer BA, et al. Among authors: van alsenoy c. J Phys Chem A. 2010 Sep 2;114(34):8984-92. doi: 10.1021/jp103691w. J Phys Chem A. 2010. PMID: 20684565
The average intrinsic polarizability of water in these clusters decreases with the size of the cluster, which is consistent with earlier Hirshfeld analysis of intrinsic polarizabilities of pure water (Krishtal, A.; Senet, P.; Yang, M.; van Alsenoy, C. J. Chem …
The average intrinsic polarizability of water in these clusters decreases with the size of the cluster, which is consistent with earlier Hir …
115 results