Non-peer reviewed/preprints

• Keys AS, Iacovella CR, Glotzer SC, “Harmonic Order Parameters for Characterizing Complex Particle Morphologies,”
  – arXiv:1012.4527

• A list of my manuscript preprints available on arXiv.

Peer Reviewed Publications

• Shamaprasad P, Frame CO, Moore TC, Yang AH, Iacovella CR, Bouwstra JA, Bunge AL, McCabe C (2022) Using Molecular Simulation to Understand the Skin Barrier Progress in Lipid Research, 88, 101184
  – DOI:10.1016/j.plipres.2022.101184
• Shamaprasad P, Moore TC, Via D, Iacovella CR, Bunge AL, McCabe C (2022) Multiscale Simulation of Ternary Stratum Corneum Lipid Mixtures: Effects of Cholesterol Composition Langmuir 38, 24, 7496-7511
  – DOI:10.1021/acs.langmuir.2c00471
• Quach CD, Gilmer JB, Pert D, Mason-Hogans A, Iacovella CR, Cummings PT, McCabe C (2022) High-Throughput Screening of Tribological Properties of Monolayer Films using Molecular Dynamics and Machine Learning Journal of Chemical Physics, 156, 15, 154902
  – DOI:10.1063/5.0080838
• Cummings PT, McCabe C, Iacovella CR, Ledeczi, A, Jankowski E, Jayaraman A, Palmer JC, Maginn EJ, Glotzer SC, Anderson JA, Siepmann JI, Potoff J, Matsumoto RA, Gilmer JB, Dever RS, Singh R, Crawford B (2021) Open-Source Molecular Modeling Software in Chemical Engineering Focusing on the Molecular Simulation Design Framework AIChE J. 2021; 67:e17206
  – DOI:10.1002/aic.17206
• Craven NC, Gilmer JB, Spindel CJ, Summers AZ, Iacovella CR, McCabe C (2021) Examining the Self-Assembly of Patchy Alkane-Grafted Silica Nanoparticles using Molecular Simulation, The Journal of Chemical Physics, 154, 3, 034903
  – DOI:10.1063/5.0032658
• Thompson MW, Gilmer JB, Matsumoto RA, Quach CD, Shamaprasad P, Yang AH, Iacovella CR, McCabe C, Cummings PT (2020) Towards Molecular Simulations that are Transparent, Reproducible, Usable by Others, and Extensible (TRUE), Molecular Physics 118, 9-10, e1742938
  – DOI:10.1080/00268976.2020.1742938
• Yang AH, Moore TC, Iacovella CR, Thompson M, Moore DJ, McCabe C (2020) Examining Tail and Headgroup Effects on Binary and Ternary Gel-Phase Lipid Bilayer Structure J. Phys. Chem. B. 124, 15, 3043-3053
  – DOI:10.1021/acs.jpcb.0c00490
• Summers AZ, Gilmer JB, Iacovella CR, Cummings PT, McCabe C (2020) MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Propery Relationships in Lubricating Monolayer Films, J. Chem. Theory Comput., 16,3,1779-1793
  – DOI:10.1021/acs.jctc.9b01183
• Summers AZ, Iacovella CR, Cane OM, Cummings PT, McCabe C (2019) A Transferable, Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles, J. Chem. Theory Comput., 2019, 15, 5, 3260-3271
  – DOI:10.1021/acs.jctc.8b01269
• Klein C, Summers AZ, Thompson MW, Gilmer JB, McCabe C, Cummings PT, Sallai J, Iacovella CR (2019) Formalizing Atom-typing and the Dissemination of Force Fields with Foyer, Computational Materials Science, 167, 215-227
  – DOI:10.1016/j.commatsci.2019.05.026 :  arXiv:1812.06779
• Black JE, Summers AZ, Iacovella CR, Cummings PT, McCabe CM (2019) Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation, Nanomaterials, 9(4), 639
  –DOI:10.3390/nano9040639
• Hartkamp R, Moore TC, Iacovella CR, Thompson MA, Bulsara PA, Moore DJ, McCabe C (2018) The Composition-Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers, J. Phys. Chem. B., 122 (12), pp 3113–3123
  – DOI:10.1021/acs.jpcb.8b00747
• Moore TC, Hartkamp R, Iacovella CR, Bunge AL, McCabe C (2018) The Influence of Ceramide Tail Length on the Structure of Bilayers Composed of Stratum Corneum Lipids, Biophysical Journal, 114(1) pp113-125
  – DOI:10.1016/j.bpj.2017.10.031
• Thompson MW, Dyatkin B, Wang H, Turner CH, Sang X, Unocic RR, Iacovella CR, Gogotsi Y, van Duin ACT, Cummings PT, (2017) An Atomistic Carbide-Derived Carbon Model Generated Using ReaxFF-Based Quenched Molecular Dynamics, C3(4), 32
  –DOI:10.3390/c3040032
• Summers AZ, Iacovella CR, Cummings PT, McCabe C, (2017) 
  

  Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation, Langmuir, 33 (42), pp 11270–11280
  –DOI:10.1021/acs.langmuir.7b02479

• Moore TC, Iacovella CR, Leonhard A, Bunge AL, McCabe C, (2017) Molecular Dynamics Simulations of Stratum Corneum Lipid Mixtures: A Multiscale Perspective, Biochemical and Biophysical Research Communications, 498, 2, 313-318
  –DOI:10.1016/j.bbrc.2017.09.040
• Black JE, Silva GMC, Klein C, Iacovella CR, Morgado P, Martins LFG, Filipe EJM, McCabe C, (2017) Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities, The Journal of Physical Chemistry B, 121, pp 6588-6600
  –DOI:10.1021/acs.jpcb.7b00891
• Hartkamp R, Moore TC, Iacovella CR, Thompson MA, Bulsara PA, Moore DJ, McCabe C,  (2016) Structural Properties of Phospholipid-Based Bilayers With Long Chain Alcohol Molecules in the Gel Phase, The Journal of Physical Chemistry B, 120, pp12863-12871
  –DOI:10.1021/acs.jpcb.6b10192
• Moore TC, Iacovella CR, Hartkamp R, McCabe C, (2016) A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS, The Journal of Physical Chemistry B, 120, pp 9944-9958
  –DOI:10.1021/acs.jpcb.6b08046
• Hartkamp R, Moore TC, Iacovella CR, Thompson MA, Bulsara PA, Moore DJ, McCabe C, (2016) Investigating the Structure of Multicomponent Gel-Phase Lipid Bilayers,  Biophysical Journal, 111, pp 1-11, cover
  –DOI:10.1016/j.bpj.2016.07.016 
• Roussell WL, Klein C, Iacovella CR, McCabe C, Cummings PT, (2016) Characterizing the Backbone Dynamics and Hydration Structure of poly(2-methacryloyloxyethyl phosphorylcholine) in Dilute Aqueous Solution via Molecular Dynamics Simulation, Young Scientist, May 2016- https://www.youngscientistjournal.org/article/molecular-origins-of-the-ultra-low-friction-exhibited-by-biocompatible-zwitterionic-polymer-brushes

• Summers AZ, Iacovella CR,  Billingsley MR, Arnold ST,  Cummings PT, McCabe C (2016) Influence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Study, Langmuir, 32(10), pp 2348-2359
  –DOI:10.1021/acs.langmuir.5b03862

• Klein C, Sallai J, Jones TJ, Iacovella CR, McCabe C, Cummings PT (2016) A Hierarchical, Component Based Approach to Screening Properties of Soft Matter,  Molecular Modeling and Simulation:  Applications and Perspectives, Foundations of Molecular Modeling and Simulation, pp 79-92
  –DOI:10.1007/978-981-10-1128-3_5
• Moore TC, Iacovella CR, McCabe C (2016) Development of a Coarse-grained Water Forcefield via Multistate Iterative Boltzmann Inversion, Molecular Modeling and Simulation:  Applications and Perspectives, Foundations of Molecular Modeling and Simulation, pp 37-52
  –DOI:10.1007/978-981-10-1128-3_3 : arXiv:1509.07887
• Haley JD, Iacovella CR, Cummings PT, McCabe C (2015) Examining the Aggregation Behavior of Polymer Grafted Nanoparticles using Molecular Simulation and Theory,The Journal of Chemical Physics, 143, pp 054904
  –DOI:10.1063/1.4927819
• Gai L, Iacovella CR, McCabe C, Cummings PT (2015) Examination of the Phase Transition Behavior of Nanoconfined Fluids by Statistical Temperature Molecular Dynamics, The Journal of Chemical Physics, 143, pp 054504
  –DOI:10.1063/1.4927710
• Klein C, Iacovella CR, McCabe C, Cummings PT (2015) Tunable Transition from Hydration to Monomer-Supported Lubrication in Zwitterionic Monolayers Revealed by Molecular Dynamics Simulation, Soft Matter, 11, pp 3340-3346
  –DOI:10.1039/C4SM02883J
• Black J, Iacovella CR, Cummings PT, McCabe C, (2015) Molecular Dynamics Study of Alkylsilane Monolayers on Realistic Amorphous Silica Surfaces, Langmuir, 31 (10), pp 3086–3093
  –DOI:10.1021/la5049858
• Moore TC, Iacovella CR, McCabe C, (2014) Derivation of Coarse-grained Potentials via Multistate Iterative Boltzmann Inversion, The Journal of Chemical Physics, 140, 224104
  –DOI:10.1063/1.4880555
• Sallai J, Varga G, Toth S, Iacovella CR, Klein C, McCabe C, Ledeczi A, Cummings PT, (2014) Web- and Cloud-based Software Infrastructure for Materials Design, ICCS 2014
• Varga G, Sallai J, Ledeczi A, Iacovella CR, McCabe C, Cummings PT, (2014) Enabling Cross-Domain Collaboration in Molecular Dynamics Workflows, COLLA 2014
• Varga G, Iacovella CR, Toth S, Sallai J, Cummings PT, Ledeczi A, (2013) Web-based Metaprogramming for Scientific Computing, SIMULTECH 2013
• French WR, Pervaje A, Santos A, Iacovella CR, Cummings PT, (2013) Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires using GPU Computing, Journal of Chemical Theory and Computation, 9(12), pp 5558–5566
  –DOI:10.1021/ct400885z : arXiv:1311.3890
• Guo S, Moore TC, Iacovella CR, Strickland LA, McCabe C, (2013) Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Head Group Chemistry, Journal of Chemical Theory and Computation, 9 (11), pp 5116–5126
  –DOI:10.1021/ct400431e
• Morgado P, Black J, Lewis JB, Iacovella CR, McCabe C, Martins LFG, Filipe EJM (2013) Viscosity of liquid systems involving hydrogenated and fluorinated substances: liquid mixtures of (n-hexane + Perfluorohexane), Fluid Phase Equilibria, 358 (25), pp 161-165
  –DOI:10.1016/j.fluid.2013.07.060
• Gai L, Vogel T, Maerzke K, Iacovella CR, Landau D, Cummings PT, McCabe C, (2013) Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods, The Journal of Chemical Physics,139, 054505
  –DOI:10.1063/1.4816520
• French WR, Iacovella CR, Rungger I, Souza A, Sanvito S, Cummings PT (2013) Atomistic Simulations of Highly Conductive Molecular Transport Junctions Under Realistic Conditions, Nanoscale, 5 pp 3654-3659
  –DOI:10.1039/C3NR00459G (open access): arXiv:1303.5036
• French WR, Iacovella CR, Rungger I, Souza A, Sanvito S, Cummings PT (2013) Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions , Journal of Physical Chemistry Letters, 4 pp 887–891
  –DOI:10.1021/jz4001104 : arXiv:1303.0315
• Iacovella CR, Varga G, Sallai J, Mukherjee S, Ledeczi A, Cummings PT (2013) A Model-integrated Computing Approach to Nanomaterials Simulation, Theoretical Chemistry Accounts, 132:1315
  – DOI:10.1007/s00214-012-1315-7
• Wan L, Iacovella CR, Nguyen T, Docherty H, Cummings PT (2012) Confined fluid and the fluid-solid transition: The evidence from free energy calculations, Physical Review B, 86, pp 214105
  – DOI:10.1103/PhysRevB.86.214105
• French WR, Iacovella CR, Cummings PT (2012)Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions, ACS Nano, 6, pp 2779–2789
  – DOI:10.1021/nn300276m : arXiv:1202.3380
• Iacovella CR, French WR, Cook BG, Kent PRC, Cummings PT (2011) Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires, ACS Nano, 5, pp 10065–10073
  – DOI:10.1021/nn203941r : arXiv:1110.6396v1
• Iacovella CR*, Keys AS*, Glotzer SC (*authors contributed equally) (2011) Self Assembly of Soft Matter Quasicrystals and Their Approximants, Proceedings of the National Academy of Sciences, 108, pp 20935-20940
  – DOI:10.1073/pnas.1019763108 (open access): arXiv:1102.5589v2
• French WR, Iacovella CR, Cummings PT (2011) The Influence of Molecular Adsorption on Elongating Gold Nanowires, Journal of Physical Chemistry C, 115 pp 18422–18433
  – DOI:10.1021/jp203837r : arXiv:1108.6251v1
• Kalyuzhnyi Y, Iacovella CR, Docherty H, Holovko M, Cummings PT (2011) Network forming fluids: Yukawa square-well m-point model, Journal of Statistical Physics, 145 pp 481-506
  – DOI:10.1007/s10955-011-0264-1
• Keys AS, Iacovella CR, Glotzer SC (2011) Characterizing Complex Particle Morphologies Through Shape Matching: Descriptors, Applications, and Algorithms, Journal of Computational Physics, 230, pp 6438–6463
  – DOI:10.1016/j.jcp.2011.04.017 : arXiv:1012.4537v1
• Keys AS, Iacovella CR, Glotzer SC (2011) Characterizing Structure Through Shape Matching and Applications to Self Assembly, Annual Review of Condensed Matter Physics, 2, pp 263–285
  – DOI:10.1146/annurev-conmatphys-062910-140526 : arXiv:1012.4521v1
• Iacovella CR, French WR, Cummings PT (2011)Flexible order parameters for quantifying the rate-dependent energy release mechanism of Au nanowires, Proceedings of SciDAC 2011, Denver, CO, July 10-14
• Iacovella CR, Rogers RE, Glotzer SC, Solomon MJ (2010) Pair Interaction Potentials of Colloids by Extrapolation of Confocal Microscopy Measurements of Collective Structure, The Journal of Chemical Physics, 133, pp 164903
  – DOI:10.1063/1.3498746 : arXiv:1005.2628v2
• Cummings PT, Docherty H, Iacovella CR, Singh JK (2010) Phase transitions in nanoconfined fluids: The evidence from simulation and theory (Perspective), AICHE Journal, 56, pp 842–848
  – DOI:10.1002/aic.12226
  Phillips CL, Iacovella CR, Glotzer SC (2010) Stability of the double gyroid phase to nanoparticle polydispersity in polymer-tethered nanosphere systems, Soft Matter, 6, pp 1693–1703
  – DOI:10.1039/b911140a
  – Vir. J. Nan. Sci. & Tech. / Volume 21 / Issue 16 / SUPRAMOLECULAR AND BIOCHEMICAL ASSEMBLY
• Iacovella CR, Glotzer SC (2009) Phase Behavior of Ditethered Nanospheres, Soft Matter, 5, pp 4492–4498
  – DOI:10.1039/b909669h : arXiv:0907.5015v1
  – Vir. J. Nan. Sci. & Tech. / Volume 20 / Issue 20 / SUPRAMOLECULAR AND BIOCHEMICAL ASSEMBLY
• Iacovella CR, Glotzer SC (2009) Complex crystal structures formed by the self assembly of di-tethered nanospheres, Nano Letters, 9, pp 1206–1211
  – DOI:10.1021/nl900051u : arXiv:0901.0957v1
• Iacovella CR, Horsch MA, Glotzer SC (2008) Local ordering of polymer-tethered nanospheres and nanorods and the stabilization of the double gyroid phase, The Journal of Chemical Physics, 129, pp 044902
  – DOI:10.1063/1.2953581 : arXiv:0806.0842v1
• Vanapalli SA*, Iacovella CR*, Sung KE, Mukhija D, Millunchick JM, Burns MA, Glotzer SC, Solomon MJ (*authors contributed equally) (2008) Fluidic Assembly and Packing of Microspheres in Confined Channels, Langmuir, 24, pp 3661–3670
  – DOI:10.1021/la703840w
• Iacovella CR, Keys AS, Horsch MA, Glotzer SC, (2007) Icosahedral packing of polymer-tethered nanospheres and stabilization of the gyroid phase, Physical Review E (Rapid Communication), 75, pp 040801(R)
  – DOI:10.1103/PhysRevE.75.040801 : arXiv:cond-mat/0702224v2
• Bartolo LM, Lowe CS, Glotzer SC, Iacovella CR (2007) Scientific research groups, digital libraries, & education: Metadata from nanoscale simulation code, Bulletin of the IEEE Technical Committee on Digital Libraries (TCDL), 3(2), ISBN:1-59593-354-9
• Bartolo LM, Lowe CS, Glotzer SC, Iacovella CR (2006) Development of a wiki-based, expert community-driven nanosystem vocabulary, Proceedings of the International Conference on Dublin Core and Metadata Applications (pp. 211-214),  
ISBN:970-692-268-7
• Bartolo LM, Lowe CS, Glotzer SC, Iacovella CR (2006) Scientific research groups, digital libraries, & education: Metadata from nanoscale simulation code, Proceedings of the 6th ACM/IEEE Joint Conference on Digital Libraries. Association for Computing Machinery, Inc. (ACM), (p. 348) 
ISBN:1-59593-354-9
  – DOI:10.1145/1141753.1141843
• Glotzer SC, Horsch MA, Iacovella CR, Zhang ZL, Chan ER, Zhang X, (2005) Self-assembly of anisotropic tethered nanoparticle shape amphiphiles, Current Opinion in Colloid & Interface Science, 10, pp 287–295
  – DOI:10.1016/j.cocis.2005.09.011
• Iacovella CR, Horsch MA, Zhang ZL, Glotzer SC, (2005) Phase diagrams of self-assembled mono-tethered nanospheres from molecular simulation and comparison to surfactants, Langmuir, 21, pp 9498–9494
  – DOI:10.1021/la051035l
• Horsch MA, Zhang ZL, Iacovella CR, Glotzer SC, (2004) Hydrodynamics and microphase ordering in block copolymers: Are hydrodynamics required for ordered phases with periodicity in more than one dimension?, The Journal of Chemical Physics, 121, pp 11455-11462
  – DOI:10.1063/1.1814976
• Horsch MA, Iacovella CR, Zhang ZL, Glotzer SC (2004) Self-organization of nanoscopic building blocks into ordered assemblies, Materials Research Society Symposium Proceedings, Vol. 818 
ISBN:1-55899-768-7
  – DOI:10.1557/PROC-818-M10.5.1
• Glotzer SC, Horsch MA, Lamm MH, Iacovella CR, Zhang ZL, (2004) Teaching Computational Materials Science for Nanoscale Science and Engineering, Materials Research Society Symposium Proceedings, Vol. 827E
  – DOI:10.1557/PROC-827-BB2.4