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Showing 1 to 2 of 2 for “"Quantum Crystallography"”.

  1. Quantum Crystallography of Hydronium Cations

    Wallace, Sonjae SycoriaThe Graduate School and University Center of The City University of New York2015

    … geometry optimization and in some cases with the Quantum Theory of Atoms in Molecules (QTAIM). The results of our investigations yielded the first reports of stable conformations of cyclic dihydronium cationic clusters. In a second investigation we reported the first theoretically confirmed …

    cuny-grad Repository record

  2. N-Representability in the Quantum Kernel Energy Method

    Polkosnik, WalterThe Graduate School and University Center of The City University of New York2018

    … computational resources than standard ab-initio quantum chemical approaches. KEM achieves this efficiency by decomposing a system of atoms into disjoint subsets called kernels. The results of full ab-initio calculations on each individual single kernel and on each double kernel formed by the …

    cuny-grad Repository record