A third blind test of crystal structure prediction
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.
Published in Acta crystallographica. Section B, Structural science (01.10.2005)
Published in Acta crystallographica. Section B, Structural science (01.10.2005)
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Journal Article
Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors
Schneider, D. M., Caputo, M. C., Ferraro, M. B., Facelli, J. C.
Published in International journal of molecular sciences (01.12.2000)
Published in International journal of molecular sciences (01.12.2000)
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Journal Article
Nanoinformatics: developing new computing applications for nanomedicine
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
Published in Computing (01.06.2012)
Published in Computing (01.06.2012)
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Journal Article
Modeling solid-state effects on NMR chemical shifts using electrostatic models
Di Fiori, Nicolas, Orendt, Anita M., Caputo, M. C., Ferraro, M. B., Facelli, J. C.
Published in Magnetic resonance in chemistry (01.10.2004)
Published in Magnetic resonance in chemistry (01.10.2004)
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Journal Article
Relationship of 13C NMR chemical shift tensors to diffraction structures
Grant, D M, Liu, F, Iuliucci, R J, Phung, C G, Facelli, J C, Alderman, D W
Published in Acta crystallographica. Section B, Structural science (01.08.1995)
Published in Acta crystallographica. Section B, Structural science (01.08.1995)
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Journal Article
Ab initio molecular orbital studies of chemical shielding in transition-metal compounds: molybdenum-95 shielding in molybdate and thiomolybdate [MoOnS(4-n)]2- anions
Combariza, J. E, Enemark, J. H, Barfield, Michael, Facelli, J. C
Published in Journal of the American Chemical Society (01.09.1989)
Published in Journal of the American Chemical Society (01.09.1989)
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Journal Article
How changing high performance computing technology changes the way in which we do computational chemistry
Facelli, J. C., Nichols, J.
Published in Conference on High Performance Networking and Computing: Proceedings of the 1992 ACM/IEEE conference on Supercomputing; 16-20 Nov. 1992 (01.12.1992)
Published in Conference on High Performance Networking and Computing: Proceedings of the 1992 ACM/IEEE conference on Supercomputing; 16-20 Nov. 1992 (01.12.1992)
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Conference Proceeding
Improving cluster utilization through set based allocation policies
Jackson, D.B., Haymore, B.D., Facelli, J.C., Snell, Q.O.
Published in Proceedings International Conference on Parallel Processing Workshops (2001)
Published in Proceedings International Conference on Parallel Processing Workshops (2001)
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Conference Proceeding
Vibrational and electronic spectra of matrix-isolated N3• and N3
RUJIANG TIAN, FACELLI, J. C, MICHL, J
Published in Journal of physical chemistry (1952) (14.07.1988)
Published in Journal of physical chemistry (1952) (14.07.1988)
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Journal Article
The IHI Rochester Report 2022 on Healthcare Informatics Research: Resuming After the CoViD-19
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.
Published in Journal of healthcare informatics research (01.06.2023)
Published in Journal of healthcare informatics research (01.06.2023)
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Journal Article
A parallel genetic algorithm to discover patterns in genetic markers that indicate predisposition to multifactorial disease
Rausch, Tobias, Thomas, Alun, Camp, Nicola J, Cannon-Albright, Lisa A, Facelli, Julio C
Published in Computers in biology and medicine (01.07.2008)
Published in Computers in biology and medicine (01.07.2008)
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Journal Article
Modeling NMR Chemical Shift: A Survey of Density Functional Theory Approaches for Calculating Tensor Properties
Sefzik, Travis H, Turco, Domenic, Iuliucci, Robbie J, Facelli, Julio C
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.02.2005)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (17.02.2005)
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Journal Article
Iglo calculations of the antisymmetric components of nuclear magnetic shielding tensors
Facelli, Julio C., Orendt, Anita M., Grant, David M., Michl, Josef
Published in Chemical physics letters (01.01.1984)
Published in Chemical physics letters (01.01.1984)
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