Julio C. Facelli, PhD

Vice Chair, Department of Biomedical Informatics

Research Interests

  • Protein Structure Prediction to Understand Variant Pathogenicity

Languages

  • English
  • Spanish

Academic Information

  • Departments: Biomedical Informatics - Professor

Academic Office Information

  • 801-581-4080
  • Biomedical Informatics
    421 Wakara Way, Room: Suite 140
    Salt Lake City, UT 84108

Academic Bio

Dr. Facelli was born in Buenos Aires, Argentina and attended the University of Buenos Aires where he got his Ph.D in physics in 1982. In 1983 he did post-doctoral research at the University of Arizona and the following year he joined the University of Utah. At the University of Utah he was the Director of the Center for High Performance Computing from 1995 to 2013 and he is currently, Professor and Vice Chair of the Department of Biomedical Informatics, Associate Director for Biomedical Informatics at the Center for Clinical and Translational Science, Adjunct Professor of Chemistry and Physics and member of the Utah Nano Science Institute. In 2018 he was voted as President Elect of the University of Utah Academic Senate and he will serve as its President for next academic year. He has been involved in numerous computing and network related research projects and served in many University and national committees dealing with information technology and computational sciences. He has extensive expertise in computational sciences, parallel and distributed computing and advance network applications. He is co-author of more than 210 international peer review publications and served as Chair of the Coalition for Scientific Computing (CASC, https://casc.org/) during 2003 and 2004. In 2012 he received the Reed Gardener Award on Faculty Excellence from the Department of Biomedical Informatics. He was elected as a Fellow of the American College of Medical Informatics (ACMI) in 2014 and elected a Fellow of the Academy of Science Health Educators in 2017. His current research interests are in advance computing applications in biomedical sciences. His research has been funded by NSF, NIH, DOD and DOE. He served as reviewer for numerous international publications and funding agencies and has participated in advisory panels at NSF and NIH. He taught classes in Physics, Chemistry, Computational Sciences, Telecommunications and Medicine.


For more information regarding Dr. Julio C. Facelli, please visit his web page for his publications use OCID:0000-0003-1449-477X

Research Statement

Facelli’s research interests are centered in the application of advance computing techniques to solve important problems in the biomedical domain. The projects in his research group use similar computational infrastructure and tools to maximize the synergy among projects, benefiting the students, post docs and faculty in the group who are exposed to a variety of biomedical problems that are addressed by a common set of computational approaches. The principal research projects currently underway in his group are:

Distributed Information Systems for Clinical and Translational ResearchBig Data Applications to Biomedical InformaticsProtein Structure Prediction to Understand Variant PathogenicityCrystal Structure Prediction (CSP) of Pharmaceutical Drugs

Education History

Type School Degree
Doctoral Training University of Buenos Aires
Physics
Ph.D.
Undergraduate University of Buenos Aires
Physics
Licenciado

Global Impact

Education History

Type School Degree Country
Doctoral Training University of Buenos Aires
Physics
Ph.D. Argentina
Undergraduate University of Buenos Aires
Physics
Licenciado Argentina

Selected Provider Publications

Abstract

  1. Mussinia N, Ferraro MB, Albano JM, Mnica Pickholz M, Facelli JC (). Ca2+ Concetration Effects on the Connexon Structure [Abstract]. QUITEL 2016, 42nd International Congress of Theoretical Chemists of Latin ExpressionMontevideo, Uruguay, November 20th-25th 2016.
    Global Impact: Global.

  2. Grillo DA, Mocskos EE, Facelli JC, Albano JM, Mnica Pickholz M, Ferraro MB (). Coarse-grain model of poly(butadiene)-poly(ethylene oxide) membranes to build polymersomes nanocarriers [Abstract]. QUITEL 2016, 42nd International Congress of Theoretical Chemists of Latin ExpressionMontevideo, Uruguay, November 20th-25th 2016.
    Global Impact: Global.

  3. Rajan NS, Gouripeddi R, Facelli JC (). Measuring Validity of Phenotyping Algorithms across Disparate Data using a Data Quality Assessment Framework [Abstract]. 3rd Workshop on Data Mining for Medical Informatics: Learning Health, in AMIA 2016 Annual Symposium.
    Global Impact: Global.

Service

Date Role Description Country
08/22/2018 Program Committee Member 2018 International Workshop on Biomedical and Health Informatics (BHI). Global
01/01/2018 Program Committee Member CBMS 2018 (IEEE Computer-Based Medical Systems 2018), Global
01/05/2017 Program Committee Member IEEE CBMS 2017, Thessaloniki, Greece, 22 - 24 June 2017 Global

Selected Publications

Journal Article

  1. Albano JMR, Mussini N, Toriano R, Facelli JC, Ferraro MB, Pickholz M (2018 Nov 12). Calcium interactions with Cx26 hemmichannel: Spatial association between MD simulations biding sites and variant pathogenicity. Comput Biol Chem, 77, 331-342.
  2. Wen J, Gouripeddi R, Facelli JC (). Metadata Discovery of Heterogeneous Biomedical Datasets Using Token-Based Features. In: Kim K., Kim H., Baek N. (eds) IT Convergence and Security 2017. Lecture Notes in Electrical Engineering, 449, 60-67.
  3. Colicchio TK, Del Fiol G, Scammon DL, Facelli JC, Bowes WA 3rd, Narus SP (2018 Jul). Comprehensive methodology to monitor longitudinal change patterns during EHR implementations: a case study at a large health care delivery network. J Biomed Inform, 83, 40-53.
  4. Grillo DA, Albano JMR, Mocskos EE, Facelli JC, Pickholz M, Ferraro MB (2018 Jun 7). Mechanical properties of drug loaded diblock copolymer bilayers: A molecular dynamics study. J Chem Phys, 148(21), 214901.
  5. Teerlink CC, Huff C, Stevens J, Yu Y, Holmen SL, Silvis MR, Trombetti K, Zhao H, Grossman D, Farnham JM, Wen J, Facelli JC, Thomas A, Babst M, Florell SR, Meyer L, Zone JJ, Leachman S, Cannon-Albright LA (2018 Apr 11). A Nonsynonymous Variant in the GOLM1 Gene in Cutaneous Malignant Melanoma.LID - 10.1093/jnci/djy058 [doi]. (Epub ahead of print) J Natl Cancer Inst.
  6. Colicchio TK, Del Fiol G, Scammon DL, Bowes WA 3rd, Facelli JC, Narus SP (2017 Sep). Development and classification of a robust inventory of near real-time outcome measurements for assessing information technology interventions in health care. J Biomed Inform, 73, 62-75.
  7. Pflieger LT, Dansithong W, Paul S, Scoles DR, Figueroa KP, Meera P, Otis TS, Facelli JC, Pulst SM (2017 Aug 15). Gene co-expression network analysis for identifying modules and functionally enriched pathways in SCA2. Hum Mol Genet, 26(16), 3069-3080.
  8. Grillo DA, Albano JMR, Mocskos EE, Facelli JC, Pickholz M, Ferraro MB (2017 Jun 28). Diblock copolymer bilayers as model for polymersomes: A coarse grain approach. J Chem Phys, 146(24), 244904.
  9. Turner AM, Facelli JC, Jaspers M, Wetter T, Pfeifer D, Gatewood LC, Adam T, Li YC, Lin MC, Evans RS, Beukenhorst A, van Mens HJT, Tensen E, Bock C, Fendrich L, Seitz P, Suleder J, Aldelkhyyel R, Bridgeman K, Hu Z, Sattler A, Guo SY, Mohaimenul IMM, Anggraini Ningrum DN, Tung HR, Bian J, Plasek JM, Rommel C, Burke J, Sohih H (2017 Jun 20). Solving Interoperability in Translational Health. Perspectives of Students from the International Partnership in Health Informatics Education (IPHIE) 2016 Master Class. Appl Clin Inform, 8(2), 651-659.
  10. Pflieger LT, Mason CC, Facelli JC (2017 Feb). Uncertainty quantification in breast cancer risk prediction models using self-reported family health history. J Clin Transl Sci, 1(1), 53-59.
  11. Wen J, Scoles DR, Facelli JC (2017 Feb). Effects of the enlargement of polyglutamine segments on the structure and folding of ataxin-2 and ataxin-3 proteins. J Biomol Struct Dyn, 35(3), 504-519.
  12. Wen J, Scoles DR, Facelli JC (2017). Molecular dynamics analysis of the aggregation propensity of polyglutamine segments. PLoS ONE, 12(5), e0178333.
  13. Colicchio TK, Facelli JC, Del Fiol G, Scammon DL, Bowes WA 3rd, Narus SP (2016 Oct). Health information technology adoption: Understanding research protocols and outcome measurements for IT interventions in health care. J Biomed Inform, 63, 33-44.
  14. Jones DE, Lund AM, Ghandehari H, Facelli JC (2016). Molecular dynamics simulations in drug delivery research: Calcium chelation of G3.5 PAMAM dendrimers.LID - 1229830 [pii]LID - 10.1080/23312009.2016.1229830 [doi]. Cogent Chem, 2(1).
  15. Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma RC, Josh E, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio Jr RA, Dzyabchenko A, Van E, Bouke P, Elking DM, Can Den E, Joost A, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, De Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DWM, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, De Jong DT, Kendrick J, De Klerk NJJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJJ, 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, Szaleqicz 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 (). Report on the sixth blind test of organic crystal-structure prediction methods. Acta Crystallogr, Section B, 1-59.
  16. Lund AM, Pagola GI, Orendt AM, Ferraro MB, Facelli JC (2015 Apr 17). Crystal Structure Prediction from First Principles: The Crystal Structures of Glycine. Chem Phys Lett, 626, 20-24.
  17. Jones DE, Ghandehari H, Facelli JC (2015). Predicting cytotoxicity of PAMAM dendrimers using molecular descriptors. Beilstein J Nanotechnol, 6, 1886-96.
  18. Thibault JC, Roe DR, Eilbeck K, Cheatham TE III, Facelli JC (2015). Development of an informatics infrastructure for data exchange of biomolecular simulations: Architecture, data models and ontology. SAR QSAR Environ Res, 26(7-9), 577-93.
  19. He S, Narus SP, Facelli JC, Lau LM, Botkin JR, Hurdle JF (2014 Dec). A domain analysis model for eIRB systems: addressing the weak link in clinical research informatics. J Biomed Inform, 52, 121-9.
  20. Alkorta I, Claramunt RM, Elguero J, Ferraro MB, Faelli JC, Provasi PF, Reviriego F (). The origin of the splitting of 13C and 15N NMR signals of 3(5)-phenyl-5(3)-methylpyrazolium chloride and bromide in the solid state: Quantum Espresso calculations. J Mol Struct, 1075, 551-558.
  21. Thibault JC, Cheatham TE 3rd, Facelli JC (2014 Jun 23). iBIOMES Lite: summarizing biomolecular simulation data in limited settings. J Chem Inf Model, 54(6), 1810-9.
  22. Thibault JC, Roe DR, Facelli JC, Cheatham TE 3rd (2014 Jan 30). Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing. J Cheminform, 6(1), 4.
  23. Wen J, Scoles DR, Facelli JC (2014). Structure prediction of polyglutamine disease proteins: comparison of methods. BMC Bioinformatics, 15 Suppl 7, S11.
  24. Jones DE, Igo S, Hurdle J, Facelli JC (2014). Automatic extraction of nanoparticle properties using natural language processing: NanoSifter an application to acquire PAMAM dendrimer properties. PLoS ONE, 9(1), e83932.
  25. Bradford W, Hurdle JF, LaSalle B, Facelli JC (2014 Jan-Feb). Development of a HIPAA-compliant environment for translational research data and analytics. J Am Med Inform Assoc, 21(1), 185-9.
  26. Facelli JC, Ferraro MB (). From NMR spectra to structure. Concepts Magn Reson, 42(6), 261-289.
  27. Sadekar S, Linares O, Noh G, Hubbard D, Ray A, Janat-Amsbury M, Peterson CM, Facelli J, Ghandehari H (2013 Jun 01). COMPARATIVE PHARMACOKINETICS OF PAMAM-OH DENDRIMERS AND HPMA COPOLYMERS IN OVARIAN-TUMOR-BEARING MICE. Drug Deliv Transl Res, 3(3), 260-271.
  28. Thibault JC, Facelli JC, Cheatham TE 3rd (2013 Mar 25). iBIOMES: managing and sharing biomolecular simulation data in a distributed environment. J Chem Inf Model, 53(3), 726-36.
  29. Lund AM, Orendt AM, Pagola GI, Ferraro MB, Facelli JC (). Optimization of Crystal Structures of Archetypical Pharmaceutical Compounds: A Plane-Wave DFT-D Study Using Quantum Espresso. Cryst Growth Des, 13(5), 2181-2189.
  30. Orendt AM, Pimienta ISO, Badu SR, Solum MS, Pugmire RJ, Facelli JC, Locke DR, Chapman KW, Chupas PJ, Winans RE (). Three-Dimensional Structure of the Siskin Green River Oil Shale Kerogen Model: A Comparison between Calculated and Observed Properties. Energ Fuel, 27(2), 702-710.
  31. Jaspers MW, Demiris G, Facelli JC, Gatewood L, Hoerbst A, Li J, Pfeifer D, Wetter T (2013). International collaborations in health informatics education: globalizing health and biomedical informatics curricula. Stud Health Technol Inform, 192, 1249.
  32. Duncan J, Xu W, Narus SP, Clyde S, Nangle B, Thornton S, Facelli J (2013). A focus area maturity model for a statewide master person index. OJPHI, 5(2), 210.
  33. Gonzlez SI, Oa OB, Ferraro MB, Facelli JC (). Structure and electronic properties of lithium-silicon clusters. Comput Theor Chem, 1024, 61-68.
  34. Maojo V, Fritts M, Martin-Sanchez F, De la Iglesia D, Cachau RE, Garcia-Remesal M, Crespo J, Mitchell JA, Anguita A, Baker N, Barreiro JM, Benitez SE, De la Calle G, Facelli JC, Ghazal P, Geissbuhler A, Gonzalez-Nilo F, Graf N, Grangeat P, Hermosilla I, Hussein R, Kern J, Koch S, Legre Y, Lopez-Alonso V, Lopez-Campos G, Milanesi L, Moustakis V, Munteanu C, Otero P, Pazos A, Perez-Rey D, Potamias G, Sanz F, Kulikowski C (2012 Jun 01). Nanoinformatics: developing new computing applications for nanomedicine. Comput Sci Eng, 94(6), 521-539.
  35. Crockett DK, Ridge PG, Wilson AR, Lyon E, Williams MS, Narus SP, Facelli JC, Mitchell JA (2012 May 28). Consensus: a framework for evaluation of uncertain gene variants in laboratory test reporting. Genome Medicine, 4(5), 48.
  36. Davis K, Staes C, Duncan J, Igo S, Facelli JC (2012 May 08). Identification of pneumonia and influenza deaths using the Death Certificate Pipeline. BMC Med Informat Decis Making, 12(1), 37.
  37. Badu S, Pimienta ISO, Orendt AM, Pugmire RJ, Facelli JC (). Modeling of Asphaltenes: Assessment of Sensitivity of 13C SSNMR to Molecular Structure. Energ Fuel, 26, 2161-2167.
  38. Crockett DK, Lyon E, Williams MS, Narus SP, Facelli JC, Mitchell JA (). Utility of gene-specific algorithms for predicting pathogenicity of uncertain gene variants. J Am Med Inform Assoc, 19(2), 207-211.
  39. Price RC, Huth D, Smith J, Harper S, Pace W, Pulver G, Kahn MG, Schilling LM, Facelli JC (2012). Federated queries for comparative effectiveness research: performance analysis. Stud Health Technol Inform, 175, 9-18.
  40. Ebbert MT, Bastien RR, Boucher KM, Martin M, Carrasco E, Caballero R, Stijleman IJ, Bernard PS, Facelli JC (2011 Dec 23). Characterization of uncertainty in the classification of multivariate assays: application to PAM50 centroid-based genomic predictors for breast cancer treatment plans. J Clin Bioinforma, 1(1), 37.
  41. Bardwell DA, Adjiman CS, Arnautova YA, Bartashevich E, Boerrigter SX, Braun DE, Cruz-Cabeza AJ, Day GM, Della Valle RG, Desiraju GR, van Eijck BP, Facelli JC, Ferraro MB, Grillo D, Habgood M, Hofmann DW, Hofmann F, Jose KV, Karamertzanis PG, Kazantsev AV, Kendrick J, Kuleshova LN, Leusen FJ, Maleev AV, Misquitta AJ, Mohamed S, Needs RJ, Neumann MA, Nikylov D, Orendt AM, Pal R, Pantelides CC, Pickard CJ, Price LS, Price SL, Scheraga HA, van de Streek J, Thakur TS, Tiwari S, Venuti E, Zhitkov IK (2011 Dec). Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test. Acta Crystallogr B, 67(Pt 6), 535-51.
  42. Facelli JC (2011 May). Chemical shift tensors: theory and application to molecular structural problems. Prog Nucl Magn Reson Spectrosc, 58(3-4), 176-201.
  43. Bikiel DE, Ramallo-Lopez, JM, Requejo, FG, Oa OB, Ferraro MB, Facelli JC, Doctorovich F (In preparation). Formation of one dimensional linear chains by Ir-Ir bonds in cisdicarbonyldichloroiridate (I). Polyhedron, 30, 221-227.
  44. Ona OB, Ferraro MB, Facelli JC (2011 Jan 01). Transition from exo- to endo- Cu absorption in CuSi(n) clusters: A Genetic Algorithms Density Functional Theory (DFT) Study. Molecular Simulation, 37(8), 678-688.
  45. Krikov S, Price RC, Matney SA, Allen-Brady K, Facelli JC (2011). Enabling GeneHunter as a grid service: a case study for implementing analytical services in biomedical grids. Methods Inf Med, 50(4), 364-71.
  46. Crockett DK, Piccolo SR, Narus SP, Mitchell JA, Facelli JC (In preparation). Computational feature selection and classification of RET phenotypic severity. J Data Mining Genomics Proteomics, 1(2), 1000103.
  47. Walton NA, Gesteland PH, Maloney C, Poynton MR, Staes C, Facelli JC (In preparation). Naïve Bayes Models for Predicting the Start Week of Respiratory Syncytial Virus Outbreaks. BMC Med Informat Decis Making, 10, 68.
  48. Walton NA, Poynton MR, Gesteland PH, Maloney C, Staes C, Facelli JC (2010 Nov 02). Predicting the start week of respiratory syncytial virus outbreaks using real time weather variables. BMC Med Informat Decis Making, 10, 68.
  49. Garcia-Henndez A, Bland BH, Facelli JC, Colom CLV (in press). Septo-hippocampal networks in chronic epilepsy. Exp Neurol, 222(1), 86-92.
  50. Price RC, Pettey W, Freeman T, Keahy K, Leecaster M, Samore M, Tobias J, Facelli JC (Submitted). Enabling SaTScan on the Cloud: Large Scale Spatial Analysis of Epidemics On-Demand (http://ojphi.org/htbin/cgiwrap/bin/ojs/index.php/ojphi/issue/view/311). OJPHI, 2(1).
  51. Price RC, Pettey W, Freeman T, Keahey K, Leecaster M, Samore M, Tobias J, Facelli JC (2010). SaTScan on a Cloud: On-Demand Large Scale Spatial Analysis of Epidemics.LID - 10.5210/ojphi.v2i1.2910 [doi]LID - ojphi.v2i1.2910 [pii]. OJPHI, 2(1).
  52. Johnston JC, Iuliucci RJ, Facelli JC, Fitzgerald G, Mueller KT (2009). Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves. J Chem Phys, 131, 144503.
  53. Staes CJ, Wu Xu W, R Price, LeFevre SD, Narus SP, Gundlapalli A, Rolfs R, Nangle B, Samore M, Facelli JC (2009). A case for using grid architecture in state public health informatics: the Utah perspective. BMC Med Informat Decis Making, 9(32), 1-9.
  54. Day, GM, Cooper, TG, Cruz-Cabeza, AJ, Hejczyk, KE, Ammon, HL, Boerrigter, SXM, Tan, JS, Della Valle, RG, Venuti, E, Jose, J, Gadre, SR, Desiraju, GR, Thakur, TS, van Eijck, BP, Facelli JC, Bazterra, VE, Ferraro, MB, Hofmann, DWM, Neumann, MS, Leusen, FJJ, Kendrick, J, Price, SL, Misquitta, AJ, Karamertzanis, PG, Welch, GWA, Scheraga, HA, Arnautova, YA, Schmidt, MU, van de Streek, J, Wolf, AK, Schweizer, B (2009). Significant progress in predicting the crystal sturctures of small organic molecules - a report on the fourth blind test. Acta Crystallogr B, 2009(B65), 107-125.
  55. Kim S, Orendt AM, Ferraro MB, Facelli JC (2009). Crystal Structure Prediction (CSP) of Flexible Molecules using Parallel Genetic Algorithms with a Standard Force Field. J Comput Chem, 30, 1973-1985.
  56. Rausch T, Thomas A, Camp NJ, Cannon-Albright LA, Facelli JC (2008). A Parallel Genetic Algorithm to Discover Patterns in Genetic Markers that Indicate Predisposition to Multifactorial Disease. Comput Biol Med, 38, 826-836.
  57. Bazterra VE, Thorley M, Ferraro MB, Facelli JC (2007 Jan). A Distributed Computing Method for Crystal Structure Prediction of Flexible Molecules: An Application to N-(2-Dimethyl-4,5-dinitrophenyl) Acetamide. J Chem Theor Comput, 3(1), 201-9.
  58. Ma Z, Halling MD, Solum MS, Harper JK, Orendt AM, Facelli JC, Pugmire RJ, Grant DM, Amick AW, Scott LT (2007). Ring Current Effects in a Crystal. Evidence from 13C Chemical Shielding Tensors for Intermolecular Shielding and Molecular Magnetic Susceptibility in 4,7-Di-t butylacenaphthene versus 4,7-Di-t-butylacenaphthylene. J Phys Chem B, 111, 2020-2027.
  59. Ma Z, Facelli JC, Pugmire RJ, Dunn BC, Turpin GC, Eyring EM, Ernst RD (2007). Solid State 13C NMR and Quantum Chemical Investigation of Metal Diene Complexes. Magn Reson Chem, 45, 393-400.
  60. Facelli JC (2006). Intermolecular shielding by molecular magnetic susceptibility. A new view of intermolecular ring current effects. Magn Reson Chem, 44, 401-408.
  61. Truong TN, Nayak M, Huynh HH, Cook T, Mahajan P, Tran LT, Bharath J, Jain S, Pham HB, Boonyasiriwat C, Nguyen N, Andersen E, Kim Y, Choe S, Choi J, Cheatham TE Jr, Facelli JC (2006). Computational Science and Engineering Online (CSE-Online): A Cyber Infrastructure for scientific computing. J Chem Inf Model, 46, 971-984.
  62. Oa O, Bazterra VE, Caputo MC, Facelli JC, Fuentealba P, Ferraro MB (2006). Modified genetic algorithms to model cluster structures in medium size silicon clusters: Si18-Si60. Phys Rev, 73, 053203.1-053203.11.
  63. Sefzik TH, Fidler JM, Iuliucci R, Facelli JC (2006). Modeling the 13C Chemical-shift Tensor in Organic Single-crystals by Quantum Mechanical Methods: Finite Basis Set Effects. Magn Reson Chem, 44, 390-400.
  64. Tiznado W, Oa OB, Bazterra VE, Caputo MC, Ferraro MB, Facelli JC, Fuentealba P (2005). Theoretical study of the adsorption of H on Sin clusters, (n = 3-10). J Chem Phys, 123, 214302.1-21302.8.
  65. Oa O, Bazterra VE, Caputo MC, Ferraro MB, Facelli JC (2005). Ab Initio global optimization of the structures of SinH, n = 4-10, using parallel genetic algorithms. Phys Rev, 72, 053205.1-053205.7.
  66. Sefzik T, Turco D, Iuliucci RJ, Facelli JC (2005). Modeling NMR Chemical Shifts: A Survey of Density Functional Approaches for Calculating Tensor Properties. J Phys Chem, 109, 1180-1187.
  67. Day GM, Motherwell WDS, Ammon H, Boerrigter SXM, Della Valle RG, Venuti E, Dzyabchenko A, Dunitz J, van Eijck BP, Erk P, Facelli JC, Bazterra VE, Ferraro MB, Hofmann DWM, Leusen FJJ, Liang C, Pantelides CC, Karamertzanis PG, Price SL, Lewis TC, Torrissi A, Nowell H, Scheraga H, Arnautova Y, Schmidt MU, Schweizer B, Verwer P (2005). A third blind test of crystal structure prediction. Acta Crystallogr, B61, 511-527.
  68. Bazterra VE, Cuma M, Ferraro MB, Facelli JC (2005). A General framework to understand parallel performance in heterogeneous systems. J Parallel Distrib Comput, 65, 48-57.
  69. Di Fiori, Orendt AM, Caputo MC, Ferraro MB, Facelli JC (2004). Modeling Solid State Effects on NMR Chemical Shifts Using Electrostatic Models. Magn Reson Chem, 42, S41-S47.
  70. Bazterra VE, Ferraro MB, Facelli JC (2004). Modified Genetic Algorithm to Model Crystal Structures. III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation. Int J Quantum Chem, 96, 312-320.
  71. Oa O, Bazterra VE, Caputo MC, Ferraro MB, Facelli JC (2004). Modified genetic algorithms to model atomic cluster structures: CuSi clusters. J Mol Struct, 681, 149-155.
  72. Bazterra VE, Oa O, Caputo MC, Ferraro MB, Fuentealba P, Facelli JC (2004). Modified genetic algorithms to model atomic cluster structures in medium size silicon clusters. Phys Rev, 69, 053202.1-053202.7.
  73. Whitaker J, Ahn E, Hari P, Williams GA, Taylor PC, Facelli JC (2003). Indirect (J) coupling of inequivalent 75As nuclei in crystalline and glassy and As2Se3 and As2S3. J Chem Phys, 119, 8519-8525.
  74. Ahn E, Hari P, Whitaker J, Williams GA, Taylor PC, Facelli JC (2003). Evidence of indirect spin–spin coupling in crystalline and glassy As–chalcogen compounds. J Non-Cryst Solids, 326&327, 64-67.
  75. Anderson K, Mervin LH, Wilson WS, Facelli JC (2002). 15N Chemical Shifts in Energetic Materials: CPMAS and ab intio Studies of Aminonitropyridines, Aminonitropyrimidines and their N-oxides. Int J Mol Sci, 3, 858-872.
  76. Solis D, Ferraro MB, Facelli JC (2002). Modeling NMR chemical shifts: distributed point charges to model intermolecular effects in 19F solid state NMR chemical shifts. J Mol Struct, 602,603, 159-164.
  77. Harper JK, Facelli JC, Barich DH, McGeorge G, Mulgrew AE, Grant DM (2002). 13C NMR Investigation of Solid-State Polymorphism in 10-deacetylbaccatin III. J Am Chem Soc, 124, 10589-10595.
  78. Stueber D, Orendt AM, Facelli JC, Parry RW, Grant DM (2002). Carbonates, thiocarbonates, and the corresponding monoalkyl derivatives: III. The 13C chemical shift tensors in potassium carbonate, bicarbonate and related monomethyl derivatives. Solid State Nucl Magn Reson, 22, 29-49.
  79. Bazterra VE, Ferraro MB, Facelli JC (2002). Modified Genetic Algorithm to Model Crystal Structures. I. Benzene, naphthalene and anthracene. J Chem Phys, 116, 5984-5991.
  80. Bazterra VE, Ferraro MB, Facelli JC (2002). Modified Genetic Algorithm to Model Crystal Structures. II. Determination of a Polymorphic Structure of Benzene using Enthalpy Minimization. J Chem Phys, 116, 5992-5995.
  81. Barich DH, Facelli JC, Hu JZ, Alderman DW, Wang W, Pugmire RJ, Grant DM (2001). 13C Chemical Shift Tensors in an Analogous Series of Heterosubstituted Polycyclic Aromatic Compounds. Org Magn Reson, 39, 115-121.
  82. Facelli JC, Nakagawa BK, Orendt AM, Pugmire RJ (2001). Cluster Analysis of 13C Chemical Shift Tensors Principal in Polycyclic Aromatic Compounds. J Phys Chem, 105, 7468-7472.
  83. Michalak SC, Facelli JC, Drew CJ (2000). Decentralized Information Technology Requires Central Coordination. EQ, 22, 42-48.
  84. Schneider DM, Caputo MC, Ferraro MB, Facelli JC (2000). Modeling NMR chemical shifts: crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31P chemical shifts tensors. Int J Mol Sci, 1, 75-83.
  85. Facelli JC (2000). Nitrogen-15 Chemical Shift in the Pyridine-Methanol Complex. Chem Phys Lett, 322, 91-96.
  86. Orendt AM, Facelli JC, Bai S, Rai A, Gossett M, Scott LT, Boerio-Goates J, Pugmire RJ, Grant DM (2000). Carbon-13 Chemical Shift Tensors in Polycyclic Aromatic Compounds. 8. A low Temperature Study of Coronene and Coroanulene. J Phys Chem, 104, 149-155.
  87. Orendt AM, Facelli JC, Grant DM (1999). A Theoretical Study of the Acetate 13C Chemical Shift Tensor in Cadmiun Acetate Dihydrate. Chem Phys Lett, 302, 499-504.
  88. Afonin AV, Ferraro MB, Contreras RH, Facelli JC (1999). Effect of intramolecular interaction between polar and polarizable bonds on 13C shielding constants in different conformations of 2-methoxy- and 2-vinyloxynaphthalene molecules: an ab initio study. Russ Chem Bull, 48, 1054-1058.
  89. Iuliucci RJ, hung CG, Facelli JC, Grant DM (1998). Carbon-13 Chemical Shift Tensors in Polycyclic Aromatic Compounds. 7. Symmetry Augmented Chemical Shift-Chemical Shift Corrrelation Spectroscopy and the Single Crystal Study of Triphenylene. J Am Chem Soc, 120, 9305-9311.
  90. Orendt AM, Facelli JC, Jiang YJ, Grant DM (1998). NMR at Cryogenic Temperatures: A 13C NMR Study of Ferrocene. J Phys Chem, 102, 7692-7697.
  91. Facelli JC (1998). 15 Chemical Shifts in AT (Adenine-Thymine) and CG (Cytosine-Guanine) Nucleic Acid Base Pairs. J Biomol Struct Dyn, 6, 619-629.
  92. Facelli JC (1998). Density Functional Theory Calculations of the Structure and the15N and 13C Chemical Shift of Methyl Bacteriopheophorbide-a and Bacteriochlorophyll-a. J Phys Chem, 102, 2111-2116.
  93. Hu JZ, Facelli JC, Alderman DW, Pugmire RJ, Grant DM (01/01/1998). 15N Chemical Shift Tensors in Nucleic Bases. J Am Chem Soc, 120, 9863-9869.
  94. Facelli JC (1998). Nitrogen-15 Chemical Shifts in AT (Adenine-Thymine) and CG (Cytosine-Guanine) Nucleic Acid Base Pairs. J Biomol Struct Dyn, 120, 9863-9869.
  95. Ferraro MB, Repeto V, Facelli JC (1998). Modeling NMR Chemical Shifts: A Comparison of Charge Models for Solid State Effects on 15N Chemical Shifts Tensors. Solid State Nucl Magn Reson, 10, 185-189.
  96. Solum MS, Altmann KL, Strohmeier M, Berges DA, Zhang Y, Facelli JC, Pugmire RJ, Grant DG (1997). Nitrogen-15 Chemical Shift Principal Values in Nitrogen Heterocycles. J Am Chem Soc, 119, 9804-9809.
  97. de Kowalewski DG, Kowalewski VJ, Botek E, Contreras RH, Facelli JC (1997). Experimental and Theoretical Study of the Ethoxy Group Conformational Effect on the 13C Chemical Shifts in ortho-Substituted Phenetols. Magn Reson Chem, 35, 351-356.
  98. Orendt AM, Hu JZ, Jiang Y, Facelli JC, Wang W, Pugmire RJ, Ye C, Grant DM (1997). Solid State 13C NMR Measurements in Methoxynaphthalenes: Determination of the Substituent Chemical Shift Effects in the Principal Values. J Phys Chem, 101, 9169-9175.
  99. Strohmeier M, Orendt AM, Facelli JC, Solum MS, Pugmire RJ, Parry RW, Grant DM (1997). Solid State 15N and 13C NMR Study of Several Metal 5,10,15,20-Tetraphenylporphyrin Complexes. J Am Chem Soc, 119, 7114-7120.
  100. Facelli JC, Pugmire RJ, Grant DM (1996). Effects of Hydrogen Bonding in the Calculation of Nitrogen-15 Chemical Shift Tensors: Benzamide. J Am Chem Soc, 118, 5488-5489.
  101. Juliucci RJ, Phung CG, Facelli JC, Grant DM (1996). Carbon-13 Chemical Shift Tensors in Polycyclic Aromatic Compounds. 6. Single Crystal Study of Perylene. J Am Chem Soc, 118, 4880-4888.
  102. Facelli JC, Orendt AM, Jiang Yi, Pugmire RJ, Grant DM (1996). Carbon-13 Chemical Shift Tensors and Molecular Conformation of Anisole. J Phys Chem, 100, 8268-8272.
  103. Orendt AM, Facelli JC, Radziszewski JG, Horton WJ, Grant DM, Michl J (1996). 13C Dipolar NMR Spectrum of Matrix Isolated o-Benzyne-1,2-13C2. A. M. Orendt. J Am Chem Soc, 118, 846-852.
  104. Gmeiner WH, Facelli JC (1996). Quantum Mechanical Calculations and Experimental Measurements of N-terminal Charge effects on 1HN and 1HCα Chemical Shifts in Peptides. Biopolymers, 38, 573-581.
  105. Grant DM, Liu F, Iuliucci RJ, Phung CG, Facelli JC, Alderman DW (1995). Relationship of 13C chemical Shift Tensors to Diffraction Structures. Acta Crystallogr, B51, 540-546.
  106. Soderquist A, Facelli JC, Horton WJ, Grant DM (1995). Low Temperaure 13C Magnetic Resonance. 9. Steric Effects on the Chemical Shift Tensors of Methylcyclohexanes. J Am Chem Soc, 117, 8441-8446.
  107. Iuliucci RJ, Facelli JC, Alderman DW, Grant DM (1995). 13C Chemical Shift Tensors in Polycyclic Aromatic Compounds. 5. Single Crystal Study of Acenaphthene. J Am Chem Soc, 117, 2336-2343.
  108. Sohlberg K, Baker BL, Leary SP, Owen NL, Facelli JC, Trofinov BA (1995). Infrared Spectrum of Divinyl Telluride and Theoretical Analysis of Divinyl Group VI Compounds. J Mol Struct, 354, 55-69.
  109. Anderson-Altmann KL, Phung CG, Mavrovmoustakos S, Zheng Z, Facelli JC, Poulter CD, Grant DM (1995). 15N Chemical Shift Tensors of Uracil Determined from 15N Powder Pattern and 15N-13C Dipolar NMR Spectroscopy. J Phys Chem, 99, 10454-10458.
  110. Facelli JC, Gu Z, McDermott A (1995). Carbon-13 Chemical Shift Tensors of Carboxylic Acids. GIAO calculations in the Acetic Acid-methylamine dimmer. Mol Phys, 86, 865-872.
  111. Facelli JC, Hu JZ, Orendt AM, Arif AM, Pugmire RJ, Grant DM (1994). Solid State 13C, X-ray and Quantum Chemical Studies of the Carbon Chemical Shifts of p-Tolyl Ether. J Phys Chem, 98, 12186-12190.
  112. Wang XC, Facelli JC, Simons J (1993). Ab Initio Study of the Internal Rotation of Formamide and Formamide-H2O Complex. Int J Quantum Chem, 45, 123-132.
  113. Contreras RH, Biekofsky RR, de Kowalewski DG, Orendt AM, Facelli JC (1993). Effects of Electronic Resonance Interaction on the Methoxy Group NMR Parameters. Theoretical and Experimental Study of Substituted 2-Methoxy-pyridines. J Phys Chem, 97, 91-93.
  114. Facelli JC, Contreras RH, Tufro MF (1993). Proximity Effects on Nuclear Magnetic Shielding Tensor. Part 1. An Ab Initio Study of 17O and 19F Chemical Shifts in the Proximity of a Methyl Group. J Mol Struct, 281, 61-66.
  115. Facelli JC, Grant DM (1993). Determination of molecular symmetry in crystalline naphthalene using solid-state NMR. Nature, 365(6444), 325-327.
  116. Tufro MF, Contreras RH, Facelli JC (1992). Ab initio Study of the Nitrogen Lone-pair Proximity Effect on a Methyl C-H Bond in 2- methlypridine. J Mol Struct, 254, 271-277.
  117. Facelli JC (1992). Nonplanarity of the Methoxy Groups in o-dimethoxybenzene: Quantum Chemical Calculations of the 17O Chemical Shieldings. J Mol Struct, 276, 307-313.
  118. Soderquiest A, Hughes CD, Horton WJ, Facelli JC, Grant DM (1992). 13C Chemical Shift Tensors in Aromatic Compounds. 3. Phenanthrene and Triphenylene. J Am Chem Soc, 114, 2826-2832.
  119. Krivdin LB, Zinchenko SV, Kalabin GA, Facelli JC, Trufo MF, Contreras RH, Denisov AYu, Gavrilyuk OA, Mamatyuk VI (1992). Effects of Protonation on Acetone: NMR and Ab Initio Studies. J Chem Soc Faraday Trans, 88, 2459-2463.
  120. Facelli JC, Orendt AM, Contreras RH, Tufro MF, de Kowalewski DG (1992). Ab Initio and 17O NMR Studies of the Substituent Effect on the Tautomeric Equilibrium in 6-X-(1-H)-2-Pyridones. J Phys Chem, 96, 7895-7898.
  121. Orendt AM, Sethi NK, Facelli JC, Horton WJ, Pugmire RJ, Grant DM (1992). Carbon 13 Chemical Shift Tensors in Aromatic Compounds. 4. Substituted Naphthalenes. J Am Chem Soc, 114, 2832-2836.
  122. Ordent AM, Biekofsky RR, Pomilio AB, Contreras RH, Facelli JC (1991). Ab initio and 17O NMR Study of Aronatic Compounds with Dicoordinated Oxygen Atoms.2. Intermolecular Hydrogen Bonding in Hydroxy and Methoxybenzene Derivatives. J Phys Chem, 95, 6179-6181.
  123. Facelli JC (1991). Ab Initio Study of Cyclobutadiene and Its Aza-Substituted Derivitives. Ground State Properties and Vibrational Frequencies. J Mol Struct, 226, 119-133.
  124. Sherwood MH, Facelli JC, Alderman DW, Grant DM (1991). 13C Shielding Tensors in Polyciclic Aromatic Compounds. 2. Single Crystal Study of Naphtalene. J Am Chem Soc, 113, 750-753.
  125. Facelli JC (1990). New Theoretical Results on the CO-Cyclobutadiene Dimmer. Chem Phys Lett, 173, 21-25.
  126. Facelli JC, Grant DM, Bouman TD, Hansen AE (1990). A Comparison of the IGLO and LORG Methods for the Calculation of Nuclear Magnetic Shieldings. J Comput Chem, 11, 32-44.
  127. Biekofsky RR, Pomilio AB, Contreras RH, Orendt AM, Facelli JC (1990). Ab Initio and 17O NMR Study of Aromatic Compounds with Dicoordinated Oxygen Atoms. Part 1. Methoxy and Methylenedioxy-benzene Derivatives. J Phys Chem, 94, 7418-7423.
  128. Biekofsky RR, Pomilio AB, Contreras RH, de Kowalewski DG, Facelli JC (1989). Experimental and Theoretical Study of the Methoxy Group Conformational Effect on 13C Chemical Shifts in Ortho-Substituted Anisoles. Magn Reson Chem, 27, 158-161.
  129. Conbariza JE, Enemark JH, Barfield M, Facelli JC (1989). Ab Initio Molecular Orbital Studies of Chemical Shielding in Transition Metal Compounds: 95Mo Shielding in Molybdate and Thiomolybdate [MoOnS(4-n)]2-Anions. J Am Chem Soc, 111, 7619-7621.
  130. Sethi NK, Pugmire RJ, Facelli JC, Grant DM (1988). Quantitative Determination of Different Carbon Types in Fusinite and Anthracite Coals from 13C NMR Chemical Shielding Line-Shape Analysis. Anal Chem, 60, 1574-1579.
  131. Solum MS, Facelli JC, Gan Z, Grant DM (1988). 13C Dipolar Spectroscopy of Nitromethane. Mol Phys, 64, 1031-1040.
  132. Orendt AM, Arnold BR, Radziszewski JG, Facelli JC, Malsch KD, Strub H, Grant DM, Michl J (1988). 13C NMR and Polarized IR Spectra of Vicinally Labeled Cyclobutadiene-13C in an Argon Matrix: Interconversion of Valence Tautomers. J Am Chem Soc, 110, 2648-2649.
  133. Tian R, Facelli JC, Michl J (1988). Vibrational and Electronic Spectra of Matrix-Isolated N3Ï and N3-. J Phys Chem, 92, 4073-4079.
  134. Gan Z, Facelli JC, Grant DM (1988). The Effect of Transverse Cross Relaxation on NMR Dipolar Spectra. J Chem Phys, 89, 5542-5546.
  135. Carter CM, Facelli JC, Alderman DW, Grant DM, Dalley NK, Wilson BE (1988). 13C Chemical Shift Tensors in Single Crystal Methoxybenzenes. J Chem Soc Faraday Trans, 84, 3673-3690.
  136. Orendt AM, Facelli JC, Beeler AJ, Reuter K, Horton WJ, Cutts P, Grant DM, Michl J (1988). Low Temperature 13C Magnetic Resonance. 8. Chemical Shielding Anisotropy of Olefinic Carbons. J Am Chem Soc, 110, 3386-3392.
  137. Facelli JC, Grant DM (1987). Theoretical Study of the in-plane Components of the 13C Shielding Tensors in Condensed Aromatic Hydrocarbons. Theor Chim Acta, 71, 277-288.
  138. Carter CM, Alderman DW, Facelli JC, Grant DM (1987). 13C Shielding Tensors in Polyciclic Aromatic Compounds. I. Single Crystal Study of Pyrene. J Am Chem Soc, 109, 2639-2644.
  139. Facelli JC, Grant DM, Michl J (1987). 13C Shielding Tensors: Experimental and Theoretical Determination. Acc Chem Res, 20, 152-158.
  140. Facelli JC, Grant DM, Michl J (1987). Analysis of the IGLO Bond Contributions to the 13C Shielding Tensors in the Local Bond Frame. Int J Quantum Chem, 31, 45-55.
  141. Facelli JC, Orendt AM, Solum MS, Depke G, Grant DM, Michl J (1986). Low Temperature 13C Magnetic Resonance in Solids. 6. Methine Carbons. J Am Chem Soc, 108, 4268-4272.
  142. Solum MS, Facelli JC, Michl J, Grant DM (1986). Low Temperature 13C Magnetic Resonance in Solids. 7. Methyl carbons. J Am Chem Soc, 108, 6464-6470.
  143. Facelli JC, Orendt AM, Beeler AJ, Solum MS, Depke G, Malsch KD, Downing JD (1985). Low Temperature 13C Magnetic Resonance in Solids. 5. Chemical Shielding Anisotropy of the 13CH2 Group. J Am Chem Soc, 107, 6749-6754.
  144. Orendt M, Facelli JC, Grant DM, Michl J, Walker FH, Dailey WP, Waddell ST, Widberg KB, Schindler M, Kutzelnigg W (1985). Low Temperature 13C Magnetic Resonance in Solids. 4. Cyclopropane, Bicyclo[1.1.0]butane and [1.1.1]Propellane. Theor Chim Acta, 68, 421-430.
  145. Facelli JC, Giribet CG, Contreras RH (1984). Theoretical Study of the Medium Effects on the Transmission Mechanisms of the Fermi Contact Term of Spin-Spin Coupling Constants in the Acetamide Molecule. Int J Quantum Chem, 25, 515-525.
  146. Facelli JC, Orendt AM, Grant DM, Michl J (1984). IGLO Calculations of the Antisymmetric Components of the Nuclear Magnetic Shielding Tensors. Chem Phys Lett, 112, 147-149.
  147. Barfield M, Facelli JC, Della EW, Pigou PE (1984). Natural Abundance Studies of 13C-13C Coupling Constants. Substituent Dependencies of Directly Bonded and Vicinal 13C-13C Coupling Constants in 1-Substituted Bicycloalkanes. J Magn Reson, 59, 282-290.
  148. Facelli JC, Barfield M (1984). Importance of Multicenter Integrals in Semiempirical Calculation of Nuclear Spin-Spin Coupling Constants. 1. Isotropic Coupling. J Am Chem Soc, 106, 3407-3413.
  149. Beeler AJ, Orendt AM, Grant DM, Cutts PW, Michl J, Zilm KW, Downing JW, Facelli JC (1984). Low Temperature 13C Magnetic Resonance in Solids 3. Linear and Pseudolinear Molecules. J Am Chem Soc, 106, 7672-7676.
  150. Ortiz FS, de Kowalewski DG, Contreras RH, Facelli Julio JC (1984). A Long Lived Molecular Association Between Acetone and 2-Methoxy-5-Amino- Piridine. Org Magn Reson, 22, 245-249.
  151. Facelli JC, Barfield M (1984). The Importance of Multicenter Integrals in Semiempirical Calculations of Nuclear Spin-Spin Coupling Constants. 2. Anisotropic Coupling. J Magn Reson, 59, 452-468.
  152. Facelli JC, Contreras RH (1983). A General Relation Between the Intrinsic Convergence Properties of SCF Hartree-Fock Calculations and the Stability Conditions of Their Solutions. J Chem Phys, 79, 3421-3423.
  153. Scuseria GE, Facelli JC, Contreras RH, Engelmann AR (1983). Transmission of Spin-Spin Coupling Constants Through Different Paths in Bicyclo(2.2.1)Heptane: Their Calculation Using Inner Projections of the Polarization Propagator. Chem Phys Lett, 96, 560-562.
  154. Natiello MA, Contreras RH, Facelli JC, de Kowalewski DG (1983). Nucear Magnetic Resonance and PCILO Study of the Side Chain Conformation in m-Anisaldehyde and 2,5-Dimethoxybenzaldehyde. J Phys Chem, 87, 2603-2607.
  155. Facelli JC, Contreras RH, de Kowalewski DG, Kowalewski VJ, Piegaia RN (1983). The Importance of the Localization of the p-Electron System on Its Ability to Transmit the Fermi Contact Term of H-H Coupling Constants. A Theoretical and Experimental Study. J Mol Struct, 94, 163-172.
  156. Facelli JC, Giribet CG, Contreras RH (1982). The Use of Partially Restricted Molecular Orbitals to Investigate Transmission Mechanisms of Spin-Spin Coupling Constants. III. An INDO Study of Long-Range F-H Couplings in Fluorinated Derivatives of Toluene. Org Magn Reson, 19, 138-143.
  157. Contreras RH, Facelli JC, de Kowalewski DG (1982). A Proton NMR Analysis of the OCH3 Groups Conformation in 2-Methoxypyridines. Org Magn Reson, 20, 40-41.
  158. Facelli JC, Contreras RH (1982). Comment on "Intrinsic Convergence in Close-Shell SCF Calculations. A General Criterion". J Chem Phys, 77, 1076-1077.
  159. Facelli JC, Contreras RH (1981). Inclusion of Hydrogen p Orbitals in the Semiempirical Calculation of NMR Parameters. II. Influence on the Geometrical Dependence of the FPT INDO Spin-Spin Coupling Constants. J Mol Struct, 85, 99-106.
  160. de Kowalewski DG, Contreras RH, Engelmann AR, Facelli JC, Duran JC (1981). Transmission Mechanisms of Inter-Proton Long-Range Couplings in Substituted Anisoles. Org Magn Reson, 17, 199-203.
  161. Ferraro MB, Carrillo MV, Facelli JC, Contreras RH (1981). MNDO and INDO Geometrical Dependence of the Hydrogen Diamagnetic Shielding Tensor of Some Small Molecules. J Mol Biol, 86, 63-67.
  162. Facelli JC, Contreras RH (1981). Inclusion of Hydrogen p Orbitals in the Semiempirical Calculation of NMR Parameters. III. INDO-CHF Calculations of the Orbital and Dipolar Contributions to Spin-Spin Coupling Constant Involving Protons. Int J Quantum Chem, 20, 909-919.
  163. Contreras RH, de Kowalewski DG, Facelli JC (1981). The NMR Analysis of the Methoxy-Group Conformation in 4-Methoxy-2-Nitro- Aniline. J Mol Struct, 81, 147-149.
  164. Engelmann AR, Contreras RH, Facelli JC (1980). The Use of Partially Restricted Molecular Orbitals to Investigate Transmission Mechanisms of Spin-Spin Coupling Constants. I. The σ and π Contributions Within the FPT INDO method. Theor Chim Acta, 59, 17-24.
  165. Facelli JC, Contreras RH (1980). Inclusion of Hydrogen p Orbitals in the Semiempirical Calculation of NMR Parameters. I. Influence on the FPT INDO Spin-Spin Coupling Constants. Int J Quantum Chem, 18, 1175-1185.
  166. Facelli JC, Contreras RH (1980). Population Analysis with Hydrogen 2p Polarization Functions Included in the INDO Basis Set. Z Naturforsch B Chem Sci, 35a, 1350-1353.
  167. Contreras RH, Engelmann AR, Scuseria GE, Facelli JC (1980). Influence of the INDO Parmeterization on the Indirect Spin-Spin Coupling Constants in the FPT INDO Method. Org Magn Reson, 13, 137-142.
  168. Facelli JC, Contreras RH, Scuseria GE, Engelmann AR (1979). The Contribution of Molecular Vibrations to Calculated Spin-Spin Coupling Constants: A Comparison of Different Commonly Used Methods. J Mol Struct, 57, 299-303.

Review

  1. Jones DE, Ghandehari H, Facelli JC (2016 Aug). A review of the applications of data mining and machine learning for the prediction of biomedical properties of nanoparticles. [Review]. Comput Methods Programs Biomed, 132, 93-103.
  2. Facelli JC, Ferraro MB (). From NMR Spectra to Structure. [Review]. Concepts Magn Reson, 42, 261-289.
  3. Orendt AM, Facelli JC (2007). Solid State Effects on NMR Chemical Shifts. [Review]. Annu Rep NMR Spectros, 62, 115-178.
  4. Facelli JC (2004). Calculation of Chemical Shieldings: Theory and Application. [Review]. Concepts Magn Reson, (20A), 42-69.
  5. Contreras RH, Barone V, Facelli JC, Peralta J (2003). Advances in Theoretical and Physical Aspects of Spin-Spin Couplings. [Review]. Annu Rep NMR Spectros, 51, 167-260.
  6. Contreras RH, Peralta JE, Giribet CG, Ruiz de Azua MC, Facelli JC (2000). Advances in Theoretical and Physical Aspects of Spin-Spin Coupling Constants. [Review]. Annu Rep NMR Spectros, 41, 55-184.
  7. Contrerars RH, Facelli JC (1993). Advances in Theoretical and Physical Aspects of Spin-Spin Coupling Constants. Invited article, Webb GA, (ed.). [Review]. Annu Rep NMR Spectros, (27), 255-356.
  8. Facelli JC, Grant DM (1989). Molecular Structure and Carbon-13 Chemical Shielding Tensors Obtained from Nuclear Magnetic Resonance, Eliel EL and Wilen SH (eds.),. [Review]. Top Stereochem, (19), 1-61.

Book

  1. Facelli JC, de Dios A eds (1999). Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment (vol. 732). ACS Symposium Series.

Book Chapter

  1. Facelli JC, Hurdle JF, Mitchell JA (). Medical Informatics and Bioinformatics. In Abu-Faraj Z (Ed.), Handbook of Research on Biomedical Engineering Education and Advanced Bioengineering Learning: Interdisciplinary Concepts (1st, pp. 577-604). Hershey, PA, US: IGI Global.
  2. Facelli JC (). Shielding Tensor Calculations. In Harris RK, Wasylishen RE (Eds.), Encyclopedia of Nuclear Magnetic Resonance (2011). Wiley, Chichester. DOI: 10.1002/9780470034590.emrstm0500.pub2. Published 15th December 2011.
  3. Facelli JC, Orendt AM (2009). Magnetic Shielding and Chemical Shifts: Basics. In Harris RK; Wasylishen RE; Duer MJ (Ed.), Encyclopedia of Nuclear Magnetic Resonance: Handbook on NMR Crystaloography (DOI: 10.1002/9780470034590.emrstm1057, pp. 53-61). Chichester, UK: John Wiley & Sons Ltd.
  4. Orendt AM, Facelli JC (2009). Chemical Shifts and Solid-State Molecular-Level Structure. In Harris RK; Wasylishen RE; Duer MJ (Ed.), Encyclopedia of Nuclear Magnetic Resonance: Handbook on NMR Crystaloography (DOI: 10.1002/9780470034590.emrstm1057, pp. 99-111). Chichester. UK: John Wiley & Sons Ltd.
  5. Ferraro MB, Orendt AM, Facelli JC (2009). Parallel genetic algorithms for crystal structure prediction: Successes and failures in predicting bicalutamide polymorphs. In De-Shuang Huang, Kang-Hyun Jo, Hong-Hee Lee, Hee-Jun Kang and Vitoantonio Bevilacqua (Eds.), Emerging Intelligent Computing Technology and Applications, Proceeding from the 5th International Conference on Intelligent Computing, ICIC2009, Ulsan, South Korea 2009 (Lecture Notes in Computer Science 5754, pp. 120–129). Ulsan, Korea: Springer-Verlag Berlin Heidelberg 2009.
  6. Facelli JC (2007). Modeling NMR Chemical Shifts. In Webb GA (Ed.), Modern Magnetic Resonance (pp. 49-58). Springer.
  7. Orendt AM, Haymore B, Richardson D, Robb S, Sanchez Alvarado A, Facelli JC (2005). Design, Implementation and Deployment of a Commodity Cluster for Periodic Comparison of Gene Sequences. In Yang LT and Guo M (Eds.), High Performance Computing: Paradigm and Infrastructure (pp. 733-744). John Wiley & Sons, Inc.
  8. Facelli JC (2002). Chemical Shielding Calculations. In Grant DM and Harris RK (Eds.), Encyclopedia of Nuclear Magnetic Resonance (pp. 323-333). London: Wiley & Sons, Ltd.
  9. Facelli JC, Hu JZ, Solum MS, Pugmire RJ, Grant DM (1999). Modeling of the 15N and 13C Chemical Shift Tensors in Purine, In Modeling NMR Chemical Shifts: Gaining Insights into Structure and Environment. In Facelli JC and de Dios A (Eds.), ACS Symposium Series (732, pp. 162-176).
  10. Facelli JC (1996). Semi-empirical Calculation of J-Couplings. In Grant DM and Harris RK (Eds.), Encyclopedia of Nuclear Magnetic Resonance (pp. 2516-2520). London: John Wiley.
  11. Facelli JC (01/01/1996). Perturbation Theory in Chemical Shielding. In Grant DM and Harris RK (Eds.), Encyclopedia of Nuclear Magnetic Resonance (pp. 4299-4307). London: John Wiley.
  12. Facelli JC (1996). Calculations of Chemical Shielding Tensors. In Grant DM and Harris RK (Eds.), Encyclopedia of Nuclear Magnetic Resonance (pp. 4327-4334). London: John Wiley.
  13. Grant DM, Facelli JC, Alderman DW, Sherwood MH (1993). Carbon-13 Chemical Shieldings in Sugars: Sucrose and Methyl α-D-glucopyranoside,in Nuclear Magnetic Shielding and Molecular Structure. In Tossell JA (ed.) (Ed.), NATO ARW Series C (386, pp. 367-384).

Conference Proceedings

  1. Warner PB, Mo P, Schultz ND, Duncan J, Facelli JC (). Virtual identity resolution on the go. 2014 IEEE International Conference on Healthcare Informatics, ICHI 2014.
  2. Davis K, Price RC, Facelli JC (). Implementing public health analytical services: Grid enabling of MetaMap. Proceedings of CBMS 2013 - 26th IEEE International Symposium on Computer-Based Medical Systems, 6627774, 113-118.
  3. Naresh SR, Gouripeddi R, Facelli JC (). A service oriented framework to assess the quality of electronic health data for clinical research, A service oriented framework to assess the quality of electronic health data for clinical research. 2013 IEEE International Conference on Healthcare Informatics, 6680518, 482.
  4. Ona OB, Ferraro MB, Facelli JC (2009). Transition from exo to endo Cu absorption in SinCu clusters: A Genetic Algorithms Density Functional Theory (DFT) Study. 12th Annual NSTI Nanotech2009 Conference, Houston, TX: CRC Press, 3, 324-327.
  5. Facelli JC (2008). The Impact of Grid Computing in Biomedical Informatics. INFOLAC2008 - AAIM, Buenos Aires, Argentina: Associacion Argentina de Informatica Medica.
  6. Price RC, Bradford W, Bazterra VE, Facelli JC (2008). Digital Sherpa: A Set of High Level Tools to Manage Scientific Applications in a Computational Grid. Mardi Gras 2008 Conference, Baton Rouge, Louisiana, Baton Rouge: ACM, 320, 1-7.
  7. Ona O, Bazterra VE, Caputo MC, Ferraro MB, Facelli JC (2006). Global Optimization of Atomic Cluster Structures Using Parallel Genetic Algorithms. Proc Mater Res Soc Symp Proc, 894, pp. 277-281.
  8. Gregory E, Cheatham III TE, Facelli JC (2004). Data Mining Atomic Motions from Computer Simulations of Nucleic Acids: A Wavelet Study of the Differential Bending of d[GA4T4C]n and d[GT4A4C]n. E. Currents in Computational Molecular Biology, RECOMB 2004, Currents in Computational Molecular Biology, pp. 528-529.
  9. Bromberg ER, Birringer J, Miklavcic J, Zemmels D, Facelli JC (2002). Telemediated Art: The ADAPT (Association for Dance and Performance Telematics) Collaboration. Proceeding of EDUCAUSE 2002.
  10. Jackson DB, Haymore B, Facelli JC, Snell QO (2001). Improving Cluster Utilization Through Set Based Allocation Policies. Proc. Int. Conference on Parallel Comp, pp. 355-360.
  11. Facelli JC, Nichols J (1992). How Changing High Performance Computing Technology Changes the Way in which We do Computational Chemistry. Abstract for a Panel Discussion,. Proceedings of SUPERCOMUTING 92, pp.382.
  12. Pugmire RJ, Orendt AM, Facelli JC, Grant DM (1991). Comparison of 13C Chemical Shielding Anisotropy in Model Compounds and Coals with Theoretical Values. Proceedings of the 1991 International Conference on Coal Science, pp. 72-75.
  13. Pugmire RJ, Sethi NK, Solum MS, Facelli JC, Grant DM (1988). The Use of Variable Angle Sample Spinning 13C NMR Spectroscopy to Assess Aromatic Cluster Size in. Coals, Coal Chars and Carbonaceous Materials Carbon 1988 Proceedings, pp. 18-23.

Book Review

  1. Facelli JC, Grant DM (1986). Annual Reports on NMR Spectroscopy. [Review of the book ]. Spectrochim Acta A Mol Biomol Spectrosc, Vol. 15, 696.

Abstract

  1. Gouripeddi R, Groat D, Collingwood S, Sward K, Facelli JC ().

    Development of a Data and Analytics Infrastructure for Total Exposure Health Research

    [Abstract].
  2. Mehta M, Groat D, Lin AYK, Gouripeddi R and Facelli, JC (). Classifying Impaired Awareness of Hypoglycemia with Convolutional Neural Networks [Abstract]. IEEE International Conference on Biomedical and Health Informatics (BHI'19).
  3. Gouripeddi R, Le-Thuy Tran LT, Lund A, Randy Madsen R, Julio Facelli JC, Sward KA (). The Utah PRISMS Informatics Ecosystem: An Infrastructure for Generating and Utilizing Exposomes for Translational Research (A System Demostration) [Abstract]. AMIA 2019 Informatics Summit.
  4. Gouripeddi R, Burnett N, Cummins M, Facelli JC, Sward K (). A Conceptual Representation of Exposome in Translational Research [Abstract]. Proceedings of the AMIA 2017 Annual Symposium.
  5. Mussinia N, Ferraro MB, Albano JM, Mnica Pickholz M, Facelli JC (). Ca2+ Concetration Effects on the Connexon Structure [Abstract]. QUITEL 2016, 42nd International Congress of Theoretical Chemists of Latin ExpressionMontevideo, Uruguay, November 20th-25th 2016.
  6. Grillo DA, Mocskos EE, Facelli JC, Albano JM, Mnica Pickholz M, Ferraro MB (). Coarse-grain model of poly(butadiene)-poly(ethylene oxide) membranes to build polymersomes nanocarriers [Abstract]. QUITEL 2016, 42nd International Congress of Theoretical Chemists of Latin ExpressionMontevideo, Uruguay, November 20th-25th 2016.
  7. Rajan NS, Gouripeddi R, Facelli JC (). Measuring Validity of Phenotyping Algorithms across Disparate Data using a Data Quality Assessment Framework [Abstract]. 3rd Workshop on Data Mining for Medical Informatics: Learning Health, in AMIA 2016 Annual Symposium.
  8. Gouripeddi R, Madsen R, Mo P, Butcher R, LaSalle B, Facelli JC (). Metadata Discovery and Integration to Support Repurposing of Heterogeneous Data using the OpenFurther Platform [Abstract]. NIH BD2K 2015 All Hands Meeting.
  9. Haymore B, Joseph Breen J, Orendt AM, Cheatham T, Facelli JC, Corbato S (). Use of the Adaptable Profile-driven Testbed (Apt) for Dynamically Provisioning HPC Resources [Abstract]. NSFCloud Workshop on Experimental Support for Cloud Computing, Waterview Conference Center in Arlington, VA.
  10. Warner PB, Mo P, Schultz ND, Gouripeddi R, Duncan J, Facelli JC (). VIRGO: Virtual Identity Resolution on the Go [Abstract]. 2014 IEEE International Conference on Health Informatics, p. 366.
  11. Thibault JC, Thomas E Cheatham TE, Facelli JC (). iBIOMES: Managing and sharing large biomolecular simulation datasets in a distributed environment with iRODS [Abstract]. 245 National American Chemical Soc. Meeting.
  12. Orendt AM, Solum MS, Facelli JC, Pugmire RJ, Chapman KW, Winans RE, Chupas P (). Characterization of shale and kerogen from a Green River oil shale core [Abstract]. 245 National American Chemical Soc. Meeting.
  13. Davis K, Facelli JC (). A Grid Based Approach to Share Public Health Surveillance Applications - The R Exam [Abstract]. ISDS Annual Conference Proceedings 2012.
  14. Facelli JC (). An Agenda for Ultra-Large-Scale Systems Research for Global Health Informatics [Abstract]. SIGHIT Record March 2012, Volume 2, Issue 1 Page 12.
  15. Thibault JC, Thomas E Cheatham TE, Facelli JC (). Enabling biomolecular simulation data sharing across institutions using a Grid architecture [Abstract]. 243rd ACS National Meeting & ExpositionMarch 25- 29 2012, San Diego, California.
  16. Anita M Orendt AM, Cook T, Facelli JC (). GIPAW calculation of chemical shift tensors in crystals [Abstract]. 243rd ACS National Meeting & ExpositionMarch 25- 29 2012, San Diego, California.
  17. Sadekara S, Linares O, Nohg GJ, Hubbardb D, Raya A, Jant-Amsburya M, Peterson CM, Facelli JC, Ghandehari H (). Pharmacokinetics of PAMAM-OH Dendrimers and HPMA Copolymers in Ovarian-Tumor-Bearing Mice [Abstract]. American Association of Pharmaceutical Scientists, National Biotechnology Conference 2012.
  18. Thibault JC, Cheatham III T, Facelli JC (). Enabling biomolecular simulation data sharing across institutions using a Grid architecture [Abstract]. 243rd ACS National Meeting & Exposition - March 25 - March 29, 2012, San Diego, California. Division: CINF: Division of Chemical Information. Session: Beyond the Database: New Models of Scholarship in an eScience World.
  19. Grillo D, Ferraro MB, Orendt AM, Facelli JC (). Modified Genetic Algorithm for Crystal Structure Prediction [Abstract]. 9th Triennial Congress of the World Association of Theoretical and Computational Chemists, WATOC 2011.
  20. Crockett D, Lyon E, Williams MS, Narus SP, Facelli JC, Mitchell JA (). Utility of gene-specific algorithms for predicting pathogenicity of gene variants [Abstract]. 2011 AMIA Summit on Translational Bioinformatics.
  21. Garcia A, Facelli JC, Colom L (). Understanding synchronization and hyper-synchronization in the the septo-hippocampal system [Abstract]. BMC Neuroscience 2010, 11(Suppl 1):P124, 11(Suppl 1), 124.
  22. Maojo V, de la Iglesia D, Garca Remesal M, Crespo J, Martin-Sanchez F, Potamias G, Moustakis V, Otero P, Benitez S, Gonzalez-Nilo F, Legre Y, Kern J, Facelli JC, Mitchell JA, Kulikowskii C (). Nanoinformatics in Europe: The ACTION-Grid White Paper [Abstract]. Nanoinformatics 2010.
  23. Price RC, Tobias JL, Pettey WBP, Samore M, Facelli JC (2009). Enabling SaTScan On the Cloud: Large Scale Spatial Analysis of Epidemics On-Demand [Abstract]. PHIN Conference, 2009.
  24. Pugmire RJ, Pimienta I, Facelli JC, Locke DR, Chupas PJ, Chapman KE, Winans RE (3/22/2009). Examining the correlation between molecular modeling and X-ray scattering structures of Green River oil shale kerogen [Abstract]. The 237th ACS National Meeting, Salt Lake City, UT, March 22-26, 2009.
  25. Hulet J, Allen-Brady K, Facelli JC (01/03/2009). Detection of Multiple-way Epistatic Gene Effects in Affected Sibling Pairs [Abstract]. AMIA Summint in Translational Informatics.
  26. Facelli JC, Kim S, Orendt AM, Ferraro M, Pimienta, I, Bazterra V (2008). Crystal structure prediction of flexible molecules with genetic algorithms and standard force field [Abstract]. Acta Cryst. (Proceeddings of the XII Congress of the International Union of Crystallography, A64.
  27. Staes C, LeFevre S, Price R, Xu W, Duncan J, Scott W, Contreras J, Lui Z, Gundlapalli, A, Facelli, JC (2008). Utah phGRID demonstration project: grid-enabling the Environmental Public Health Tracking Network [Abstract]. 2008 PHIN Conference.
  28. Orendt AM, Guo X, Facelli JC (01/01/2008). 13C chemical shielding calculations of actinide complexes [Abstract]. American Chemical Society.

Other

  1. Facelli JC (1994). Supercomputing for Education and Research, invited article. Kent A and Williams JG (Eds.), Encyclopedia of Computer Science and Technology (30, pp. 313-331). Marcel Dekker, New York.
  2. Facelli JC (1994). Environments and Tools for Parallel Scientific Computing,. J Parallel Distrib Comput (2, p. 95).
  3. Facelli JC (1994). The Art of Compiler Design: Theory and Practice. Computer (2(95), pp. Book Review).
  4. Facelli JC (1990). Implementation of Small Computer Systems: Case Studies of Applications,. Computer ((23), p. 126).
  5. Facelli JC (1989). Computers in Science, The Supercomputer. Utah Business (pp. 47-48).