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.

Volltext

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.

Volltext

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

Volltext

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

Volltext

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

Volltext

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

Volltext

Nitrogen-15 chemical shift in the pyridine–methanol complex von Facelli, Julio C.

Volltext

Modeling NMR chemical shifts: surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19F solid state NMR chemical... von Solı́s, D., Ferraro, M.B., Facelli, J.C.

Volltext

A general framework to understand parallel performance in heterogeneous clusters: analysis of a new adaptive parallel genetic algorithm von Bazterra, Victor E., Cuma, Martin, Ferraro, Marta B., Facelli, Julio C.

Volltext

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

Volltext

Report on the sixth blind test of organic crystal structure prediction methods von Reilly, AM, Cooper, RI, Adjiman, CS, Bhattacharya, S, Boese, AD, Brandenburg, JG, Bygrave, PJ, Bylsma, R, Campbell, JE, Car, R, Case, DH, Chadha, R, Cole, JC, Cosburn, K, Cuppen, HM, Curtis, F, Day, GM, DiStasio, RA, Dzyabchenko, A, Van Eijck, BP, Elking, DM, Van den Ende, JA, Facelli, JC, Ferraro, MB, Fusti-Molnar, L, Gatsiou, CA, Gee, TS, De Gelder, R, Ghiringhelli, LM, Goto, H, Grimme, S, Guo, R, Hofmann, DW, Hoja, J, Hylton, RK, Iuzzolino, L, Jankiewicz, W, De Jong, DT, Kendrick, J, De Klerk, NJ, Ko, HY, Kuleshova, LN, Li, X, Lohani, S, Leusen, FJ, Lund, AM, Lv, J, Ma, Y, Marom, N, Masunov, AE, McCabe, P, McMahon, DP, Meekes, H, Metz, MP, Misquitta, AJ, Mohamed, S, Monserrat, B, Needs, RJ, Neumann, MA, Nyman, J, Obata, S, Oberhofer, H, Oganov, AR, Orendt, AM, Pagola, GI, Pantelides, CC, Pickard, CJ, Podeszwa, R, Price, LS, Price, SL, Pulido, A, Read, MG, Reuter, K, Schneider, E, Schober, C, Shields, GP, Singh, P, Sugden, IJ, Szalewicz, K, Taylor, CR, Tkatchenko, A, Tuckerman, ME, Vacarro, F, Vasileiadis, M, Vazquez-Mayagoitia, A, Vogt, L, Wang, Y, Watson, RE, De Wijs, GA, Yang, J, Zhu, Q, Groom, CR

Volltext

Modified genetic algorithm to model crystal structures. II. Determination of a polymorphic structure of benzene using enthalpy minimization von Bazterra, Victor E., Ferraro, Marta B., Facelli, Julio C.

Volltext

Carbon-13 Shift Tensors in Polycyclic Aromatic Compounds. 8. A Low-Temperature NMR Study of Coronene and Corannulene von Orendt, Anita M, Facelli, Julio C, Bai, Shi, Rai, Amarjit, Gossett, Michele, Scott, Lawrence T, Boerio-Goates, Juliana, Pugmire, Ronald J, Grant, David M

Volltext

Modified genetic algorithm to model crystal structures: III. Determination of crystal structures allowing simultaneous molecular geometry relaxation von Bazterra, Victor E., Ferraro, Marta B., Facelli, Julio C.

Volltext

Carbonates, Thiocarbonates, and the Corresponding Monoalkyl Derivatives: III. The 13C Chemical Shift Tensors in Potassium Carbonate, Bicarbonate and Related Monomethyl Derivatives von Stueber, Dirk, Orendt, Anita M., Facelli, Julio C., Parry, Robert W., Grant, David M.

Volltext

Carbon-13 Chemical Shift Tensors in Polycyclic Aromatic Compounds. 7. Symmetry Augmented Chemical Shift−Chemical Shift Correlation Spectroscopy and Single Crystal Study of Tripheny... von Iuliucci, Robbie J, Phung, Cu G, Facelli, Julio C, Grant, David M

Volltext

Guest Editors' Foreword von Facelli, Julio C., Harris, Robin K., Orendt, Anita M., Zilm, Kurt W.

Volltext

Carbon-13 Chemical Shift Tensors in Polycyclic Aromatic Compounds. 6. Single-Crystal Study of Perylene von Iuliucci, Robbie J, Phung, Cu G, Facelli, Julio C, Grant, David M

Volltext

Modified genetic algorithms to model cluster structures in medium-size silicon clusters von Bazterra, Victor E., Oña, Ofelia, Caputo, María C., Ferraro, Marta B., Fuentealba, Patricio, Facelli, Julio C.

Volltext

Gene co-expression network analysis for identifying modules and functionally enriched pathways in SCA2 von Pflieger, LT, Dansithong, W, Paul, S, Scoles, DR, Figueroa, KP, Meera, P, Otis, TS, Facelli, JC, Pulst, SM

Volltext bestellen