A third blind test of crystal structure prediction von Day, G. M., Motherwell, W. D. S., Ammon, H. L., Boerrigter, S. X. M., Della Valle, R. G., Venuti, E., Dzyabchenko, A., Dunitz, J. D., Schweizer, B., Van Eijck, B. P., Erk, P., Facelli, J. C., Bazterra, V. E., Ferraro, M. B., Hofmann, D. W. M., Leusen, F. J. J., Liang, C., Pantelides, C. C., Karamertzanis, P. G., Price, S. L., Lewis, T. C., Nowell, H., Torrisi, A., Scheraga, H. A., Arnautova, Y. A., Schmidt, M. U., Verwer, P.

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Determination of molecular symmetry in crystalline naphthalene using solid-state NMR von Facelli, Julio C, Grant, David M

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Enabling GeneHunter as a grid service: a case study for implementing analytical services in biomedical grids von Krikov, S, Price, R C, Matney, S A, Allen-Brady, K, Facelli, J C

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Enabling GeneHunter as a Grid Service von Krikov, S., Price, R. C., Matney, S. A., Allen-Brady, K., Facelli, J. C.

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Modeling solid-state effects on NMR chemical shifts using electrostatic models von Di Fiori, Nicolas, Orendt, Anita M., Caputo, M. C., Ferraro, M. B., Facelli, J. C.

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The IHI Rochester Report 2022 on Healthcare Informatics Research: Resuming After the CoViD-19 von Combi, Carlo, Facelli, Julio C., Haddawy, Peter, Holmes, John H., Koch, Sabine, Liu, Hongfang, Meyer, Jochen, Peleg, Mor, Pozzi, Giuseppe, Stiglic, Gregor, Veltri, Pierangelo, Yang, Christopher C.

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Indirect ( J ) coupling of inequivalent As75 nuclei in crystalline and glassy As2Se3 and As2S3 von Whitaker, J., Ahn, E., Hari, P., Williams, G. A., Taylor, P. C., Facelli, J. C.

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Nanoinformatics: developing new computing applications for nanomedicine von Maojo, Victor, Fritts, Martin, Martin-Sanchez, Fernando, De la Iglesia, Diana, Cachau, Raul E., Garcia-Remesal, Miguel, Crespo, Jose, Mitchell, Joyce A., Anguita, Alberto, Baker, Nathan, Barreiro, Jose Maria, Benitez, Sonia E., De la Calle, Guillermo, Facelli, Julio C., Ghazal, Peter, Geissbuhler, Antoine, Gonzalez-Nilo, Fernando, Graf, Norbert, Grangeat, Pierre, Hermosilla, Isabel, Hussein, Rada, Kern, Josipa, Koch, Sabine, Legre, Yannick, Lopez-Alonso, Victoria, Lopez-Campos, Guillermo, Milanesi, Luciano, Moustakis, Vassilis, Munteanu, Cristian, Otero, Paula, Pazos, Alejandro, Perez-Rey, David, Potamias, George, Sanz, Ferran, Kulikowski, Casimir

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Relationship of 13C NMR chemical shift tensors to diffraction structures von Grant, D. M., Liu, F., Iuliucci, R. J., Phung, C. G., Facelli, J. C., Alderman, D. W.

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Modeling NMR Chemical Shift:  A Survey of Density Functional Theory Approaches for Calculating Tensor Properties von Sefzik, Travis H, Turco, Domenic, Iuliucci, Robbie J, Facelli, Julio C

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Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors von Schneider, D. M., Caputo, M. C., Ferraro, M. B., Facelli, J. C.

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Ab initio molecular orbital studies of chemical shielding in transition-metal compounds: molybdenum-95 shielding in molybdate and thiomolybdate [MoOnS(4-n)]2- anions von Combariza, J. E, Enemark, J. H, Barfield, Michael, Facelli, J. C

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A parallel genetic algorithm to discover patterns in genetic markers that indicate predisposition to multifactorial disease von Rausch, Tobias, Thomas, Alun, Camp, Nicola J, Cannon-Albright, Lisa A, Facelli, Julio C

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Importance of multicenter integrals in semiempirical calculations of nuclear spin-spin coupling constants. 1. Isotropic coupling von Facelli, J. C, Barfield, M

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Intermolecular shielding from molecular magnetic susceptibility. A new view of intermolecular ring current effects von Facelli, Julio C.

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Enabling GeneHunter as a Grid Service von S. Krikov, R. C. Price, S. A. Matney, K. Allen-Brady, J. C. Facelli

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Enabling GeneHunter as a Grid Service von S. Krikov, R. C. Price, S. A. Matney, K. Allen-Brady, J. C. Facelli

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Modified genetic algorithm to model crystal structures. I. Benzene, naphthalene and anthracene von Bazterra, Victor E., Ferraro, Marta B., Facelli, Julio C.

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A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions von FACELLI, J. C, CONTRERAS, R. H

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A comparison of the IGLO and LORG methods for the calculation of nuclear magnetic shieldings von FACELLI, J. C, GRANT, D. M, BOUMAN, T. D, HANSEN, A. E

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