CV
Education
- Ph.D. Chemical Engineering, University of Michigan, 2009
- B.S. with distinction, Summa Cum Laude, Chemical Engineering, University at Buffalo, 2003
Professional experience
- 2023-current: Bioinformatics Software Engineer
- 2012-2023: Research Assistant Professor
- Vanderbilt University
- Department of Chemical and Biomolecular Engineering
- Center of Multiscale Modeling and Simulation (MuMS)
- Duties included: Performed molecular simulation research. Manuscript preparation. Grant writing. Supervising graduate student research. Development of open-source MoSDeF software. Administration of GPU supercomputer cluster. Development of modules for on-boarding students. Development of workshops on molecular simulation and MoSDeF.
- Supervisors: Professor Peter Cummings and Professor Clare McCabe
- 2009-2012: Postdoctoral Research Associate
- Vanderbilt University
- Department of Chemical and Biomolecular Engineering
- Duties included: Performed molecular simulation research on nanoconfined fluids, molecular electronics, and nanowire failure mechanisms. Manuscript preparation. Maintained legacy supercomputer cluster.
- Advisor: Professor Peter Cummings
- 2011: Visiting Junior Scientist
- National Academy of Sciences of Ukraine
- Institute for Condensed Matter Physics
- Duties included: Performed molecular simulation research on associating fluids with directional interactions. Manuscript preparation.
- Host: Dr. Yura Kalyuzhnyi
- 2003-2009: Graduate Student Researcher
- University of Michigan
- Department of Chemical Engineering
- Duties included: Performed molecular simulation research on grafted/tethered nanoparticles, colloidal interactions and packing, order parameter development. Development of simulation software. Developed open-source software for order parameter analysis and particle tracking. Manuscript preparation. Grant writing. Development of educational modules.
- Advisor: Professor Sharon C. Glotzer
- 2002-2003: Research Aide
- University of Buffalo
- Department of Chemical Engineering
- Duties included: Performed molecule simulations of phase separating fluids. Development of educational modules on molecule simulation in the Etomica simulation environment. Contributed to the development of open-source Etomica simulation package.
- Advisor: Professor David Kofke
Grants
- Molecular Modeling Capability Around the Molecular Simulation Design Framework (MoSDeF), Award ID: 1835874, total: $1,089,470 (2018-2022), co-PI
- Department of Energy (DOE) Innovative and Novel Computational Impact on Theory and Experiment (INCITE) award, 45 million hours computational time on Titan (2019), co-PI
- Collaborative Research: NSCI Framework: Software for Building a Community-Based SI2-SSE: Development of a Software Framework for Formalizing Forcefield Atom-Typing for Molecular Simulation, National Science Foundation, Award ID: 1535150, total: $501,836 (2015-2019), PI
- National Institute for Computational Sciences, computational time award on Keeneland GPU cluster, Project ID UT-TNEDU014, (2011-2012) PI
- US Civilian Research & Development Foundation CREST II Junior Scientist Research Collaboration Program Grant, Award Number UKC1-9201-LV-09, (2010-2011) PI
- Exploratory/seed grant to improve the ChE undergraduate program, University of Michigan, (2007-2008) PI
Book Chapters
- Iacovella CR, Klein C, Sallai J, Ismail AE (2016) “Validation in HPC computing” contributed to “Introduction to Scientific and Technical Computing” (edited by C. Colina, F. Willmore, and E.R. Jankowski)
- Iacovella CR, Glotzer SC, (2016) “Assemblies of Polymer-Based Nanoscopic Objects” contributed to “Materials Science and Materials Engineering” (edited by Sam Mahfoudh & Mike Nicholls)
- Iacovella CR, Glotzer SC, (2012) Assemblies of Polymer-Based Nanoscopic Objects contributed to the volume “Polymer Nanostructures” (edited by T. Russell and E. Kumacheva) as part of the book series “Comprehensive Polymer Science” (organized by K. Matyjaszewski and M. Möller)
Publications
Horsch, Mark A. Iacovella, Christopher R. Zhang, Zhenli Glotzer, Sharon C. (2004). "Self-organization of nanoscopic building blocks into ordered assemblies ." MRS Online Proceedings Library. 818 (1).
Glotzer, S. C. Horsch, M. A. Lamm, M. H. Iacovella, C. R. Zhang, Z. L. (2004). "Teaching Computational Materials Science for Nanoscale Science and Engineering ." MRS Online Proceedings Library. 827 (1).
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? ." JOURNAL OF CHEMICAL PHYSICS. 121 (22).
Iacovella, CR Horsch, MA Zhang, Z Glotzer, SC (2005). "Phase diagrams of self-assembled mono-tethered nanospheres from molecular simulation and comparison to surfactants ." LANGMUIR. 21 (21).
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 (5-6).
Bartolo, Laura M. Lowe, Cathy S. Glotzer, Sharon C. Iacovella, Christopher R. (2006). "Scientific research groups, digital libraries, and education: Metadata from nanoscale simulation code ." OPENING INFORMATION HORIZONS. ().
Bartolo, Laura M. Lowe, Cathy S. Glotzer, Sharon C. Iacovella, Christopher (2006). "Development of a wiki-based, expert community-driven nanosystem vocabulary ." International Conference on Dublin Core and Metadata Applications. ().
Iacovella, Christopher R. Keys, Aaron S. Horsch, Mark A. Glotzer, Sharon C. (2007). "Icosahedral packing of polymer-tethered nanospheres and stabilization of the gyroid phase ." PHYSICAL REVIEW E. 75 (040801).
Vanapalli, Siva A. Iacovella, Christopher R. Sung, Kyung Eun Mukhija, Deshpremy Millunchick, Joanna M. Burns, Mark A. Glotzer, Sharon C. Solomon, Michael J. (2008). "Fluidic assembly and packing of microspheres in confined channels ." LANGMUIR. 24 (7).
Iacovella, Christopher R. Horsch, Mark A. Glotzer, Sharon C. (2008). "Local ordering of polymer-tethered nanospheres and nanorods and the stabilization of the double gyroid phase ." JOURNAL OF CHEMICAL PHYSICS. 129 (044902).
Iacovella, Christopher R. Glotzer, Sharon C. (2009). "Phase behavior of ditethered nanospheres ." SOFT MATTER. 5 (22).
Iacovella, Christopher R. Glotzer, Sharon C. (2009). "Complex Crystal Structures Formed by the Self-Assembly of Ditethered Nanospheres ." NANO LETTERS. 9 (3).
Phillips, Carolyn L. Iacovella, Christopher R. Glotzer, Sharon C. (2010). "Stability of the double gyroid phase to nanoparticle polydispersity in polymer-tethered nanosphere systems ." SOFT MATTER. 6 (8).
Cummings, Peter T. Docherty, Hugh Iacovella, Christopher R. Singh, Jayant K. (2010). "Phase Transitions in Nanoconfined Fluids: The Evidence from Simulation and Theory ." AICHE JOURNAL. 56 (4).
Iacovella, Christopher R. Rogers, Reginald E. Glotzer, Sharon C. Solomon, Michael J. (2010). "Pair interaction potentials of colloids by extrapolation of confocal microscopy measurements of collective suspension structure ." JOURNAL OF CHEMICAL PHYSICS. 133 (164903).
Keys, Aaron S. Iacovella, Christopher R. Glotzer, Sharon C. (2011). "Characterizing Structure Through Shape Matching and Applications to Self-Assembly ." ANNUAL REVIEW OF CONDENSED MATTER PHYSICS, VOL 2. 2 ().
Iacovella, Christopher R French, William R Cummings, Peter T (2011). "Flexible order parameters for quantifying the rate-dependent energy release mechanism of Au nanowires ." Center for Nanophase Materials Sciences. 37235 ().
Keys, Aaron S. Iacovella, Christopher R. Glotzer, Sharon C. (2011). "Characterizing complex particle morphologies through shape matching: Descriptors, applications, and algorithms ." JOURNAL OF COMPUTATIONAL PHYSICS. 230 (17).
French, William R. Iacovella, Christopher R. Cummings, Peter T. (2011). "The Influence of Molecular Adsorption on Elongating Gold Nanowires ." JOURNAL OF PHYSICAL CHEMISTRY C. 115 (38).
Kalyuzhnyi, Y. V. Iacovella, C. R. Docherty, H. Holovko, M. Cummings, P. T. (2011). "Network Forming Fluids: Yukawa Square-Well m-Point Model ." JOURNAL OF STATISTICAL PHYSICS. 145 (2, SI).
Iacovella, Christopher R. French, William R. Cook, Brandon G. Kent, Paul R. C. Cummings, Peter T. (2011). "Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires ." ACS NANO. 5 (12).
Iacovella, Christopher R. Keys, Aaron S. Glotzer, Sharon C. (2011). "Self-assembly of soft-matter quasicrystals and their approximants ." PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 108 (52).
French, William R. Iacovella, Christopher R. Cummings, Peter T. (2012). "Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions ." ACS NANO. 6 (3).
Wan, Li Iacovella, Christopher R. Nguyen, Trung D. Docherty, Hugh Cummings, Peter T. (2012). "Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations ." PHYSICAL REVIEW B. 86 (214105).
Iacovella, Christopher R. Varga, Gergely Sallai, Janos Mukherjee, Siladitya Ledeczi, Akos Cummings, Peter T. (2013). "A model-integrated computing approach to nanomaterials simulation ." THEORETICAL CHEMISTRY ACCOUNTS. 132 (1315).
French, William R. Iacovella, Christopher R. Rungger, Ivan Souza, Amaury Melo Sanvito, Stefano Cummings, Peter T. (2013). "Atomistic simulations of highly conductive molecular transport junctions under realistic conditions ." NANOSCALE. 5 (9).
French, William R. Iacovella, Christopher R. Rungger, Ivan Souza, Amaury Melo Sanvito, Stefano Cummings, Peter T. (2013). "Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions ." JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 4 (6).
Gai, Lili Vogel, Thomas Maerzke, Katie A. Iacovella, Christopher R. Landau, David P. Cummings, Peter T. McCabe, Clare (2013). "Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods ." JOURNAL OF CHEMICAL PHYSICS. 139 (054505).
Guo, Shan Moore, Timothy C. Iacovella, Christopher R. Strickland, L. Anderson McCabe, Clare (2013). "Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry ." JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 9 (11).
Morgado, Pedro Black, Jana Lewis, J. Ben Iacovella, Christopher R. McCabe, Clare Martins, Luis F. G. Filipe, Eduardo J. M. (2013). "Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane plus perfluorohexane) ." FLUID PHASE EQUILIBRIA. 358 ().
French, William R. Pervaje, Amulya K. Santos, Andrew P. Iacovella, Christopher R. Cummings, Peter T. (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).
Sallai, Janos Varga, Gergely Toth, Sara Iacovella, Christopher Klein, Christoph McCabe, Clare Ledeczi, Akos Cummings, Peter T. (2014). "Web- and Cloud-based Software Infrastructure for Materials Design ." Procedia Computer Science. 29 ().
Moore, Timothy C. Iacovella, Christopher R. McCabe, Clare (2014). "Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion ." JOURNAL OF CHEMICAL PHYSICS. 140 (224104).
Varga, Gergely Iacovella, Christopher R. Sallai, Janos McCabe, Clare Ledeczi, Akos Cummings, Peter T. (2014). "Enabling Cross-Domain Collaboration in Molecular Dynamics Workflows ." COLLA 2014, The Fourth International Conference on Advanced Collaborative Networks, Systems and Applications. ().
Adorf, C. Simon Agarwal, Animesh Iacovella, Christopher R. Ismail, Ahmed E. (2014). "Library-based reverse mapping scheme for high-molecular-weight polymer chains ." ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY. 248 ().
Klein, Christoph Iacovella, Christopher R. McCabe, Clare Cummings, Peter T. (2015). "Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation ." SOFT MATTER. 11 (17).
Black, Jana E. Iacovella, Christopher R. Cummings, Peter T. McCabe, Clare (2015). "Molecular Dynamics Study of Alkylsilane Mono layers on Realistic Amorphous Silica Surfaces ." LANGMUIR. 31 (10).
Gai, Lili Iacovella, Christopher R. Wan, Li McCabe, Clare Cummings, Peter T. (2015). "Examination of the phase transition behavior of nano-confined fluids by statistical temperature molecular dynamics ." JOURNAL OF CHEMICAL PHYSICS. 143 (054504).
Haley, Jessica D. Iacovella, Christopher R. Cummings, Peter T. McCabe, Clare (2015). "Examining the aggregation behavior of polymer grafted nanoparticles using molecular simulation and theory ." JOURNAL OF CHEMICAL PHYSICS. 143 (054904).
Klein, Christoph Sallai, Janos Jones, Trevor J. Iacovella, Christopher R. McCabe, Clare Cummings, Peter T. (2016). "A Hierarchical, Component Based Approach to Screening Properties of Soft Matter ." FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION. ().
Moore, Timothy C. Iacovella, Christopher R. McCabe, Clare (2016). "Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion ." FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION. ().
Iacovella, Christopher R Sallai, Janos Klein, Christoph Ma, Tengyu (2016). "Idea paper: development of a software framework for formalizing forcefield atom-typing for molecular simulation ." 4th Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE4). ().
Summers, Andrew Z. Iacovella, Christopher R. Billingsley, Matthew R. Arnold, Steven T. Cummings, Peter T. McCabe, Clare (2016). "Influence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Study ." LANGMUIR. 32 (10).
Hartkamp, Remco Moore, Timothy C. Iacovella, Christopher R. Thompson, Michael A. Bulsara, Pallav A. Moore, David J. McCabe, Clare (2016). "Investigating the Structure of Multicomponent Gel-Phase Lipid Bilayers ." BIOPHYSICAL JOURNAL. 111 (4).
Moore, Timothy C. Iacovella, Christopher R. Hartkamp, Remco Bunge, Annette L. McCabe, Clare (2016). "A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS ." JOURNAL OF PHYSICAL CHEMISTRY B. 120 (37).
Hartkamp, Remco Moore, Timothy C. Iacovella, Christopher R. Thompson, Michael A. Bulsara, Pallav A. Moore, David J. McCabe, Clare (2016). "Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase ." JOURNAL OF PHYSICAL CHEMISTRY B. 120 (50).
Black, Jana E. Silva, Goncalo M. C. Klein, Christoph Iacovella, Christopher R. Morgado, Pedro Martins, Luis F. G. Filipe, Eduardo J. M. McCabe, Clare (2017). "Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities ." JOURNAL OF PHYSICAL CHEMISTRY B. 121 (27).
Summers, Andrew Z. Iacovella, Christopher R. Cummings, Peter T. McCabe, Clare (2017). "Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation ." LANGMUIR. 33 (42).
Moore, Timothy C. Hartkamp, Remco Iacovella, Christopher R. Bunge, Annette L. McCabe, Clare (2018). "Effect of Ceramide Tail Length on the Structure of Model Stratum Corneum Lipid Bilayers ." BIOPHYSICAL JOURNAL. 114 (1).
Hartkamp, Remco Moore, Timothy C. Iacovella, Christopher R. Thompson, Michael A. Bulsara, Pallav A. Moore, David J. McCabe, Clare (2018). "Composition Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers ." JOURNAL OF PHYSICAL CHEMISTRY B. 122 (12).
Moore, Timothy C. Iacovella, Christopher R. Leonhard, Anne C. Bunge, Annette L. McCabe, Clare (2018). "Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective ." BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS. 498 (2, SI).
Black, Jana E. Summers, Andrew Z. Iacovella, Christopher R. Cummings, Peter T. McCabe, Clare (2019). "Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation ." NANOMATERIALS. 9 (639).
Summers, Andrew Z. Iacovella, Christopher R. Cane, Olivia M. Cummings, Peter T. McCabe, Clare (2019). "A Transferable, Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles ." JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 15 (5).
Klein, Christoph Summers, Andrew Z. Thompson, Matthew W. Gilmer, Justin B. McCabe, Clare Cummings, Peter T. Sallai, Janos Iacovella, Christopher R. (2019). "Formalizing atom-typing and the dissemination of force fields with foyer ." COMPUTATIONAL MATERIALS SCIENCE. 167 ().
Moore, Timothy C. Yan, Alexander H. Ogungbesan, Olu Hartkamp, Remco Iacovella, Christopher R. Zhang, Qi McCabe, Clare (2019). "Influence of Single-Stranded DNA Coatings on the Interaction between Graphene Nanoflakes and Lipid Bilayers ." JOURNAL OF PHYSICAL CHEMISTRY B. 123 (36).
Summers, Andrew Z. Gilmer, Justin B. Iacovella, Christopher R. Cummings, Peter T. McCabe, Clare (2020). "MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films ." JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 16 (3).
Yang, Alexander Moore, Timothy C. Iacovella, Christopher R. Thompson, Michael Moore, David J. McCabe, Clare (2020). "Examining Tail and Headgroup Effects on Binary and Ternary Gel-Phase Lipid Bilayer Structure ." JOURNAL OF PHYSICAL CHEMISTRY B. 124 (15).
Thompson, Matthew W. Gilmer, Justin B. Matsumoto, Ray A. Quach, Co D. Shamaprasad, Parashara Yang, Alexander H. Iacovella, Christopher R. McCabe, Clare Cummings, Peter T. (2020). "Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE) ." MOLECULAR PHYSICS. 118 (e1742938).
Craven, Nicholas C. Gilmer, Justin B. Spindel, Caroline J. Summers, Andrew Z. Iacovella, Christopher R. McCabe, Clare (2021). "Examining the self-assembly of patchy alkane-grafted silica nanoparticles using molecular simulation ." JOURNAL OF CHEMICAL PHYSICS. 154 (034903).
Cummings, Peter T. McCabe, Clare Iacovella, Christopher R. Ledeczi, Akos Jankowski, Eric Jayaraman, Arthi Palmer, Jeremy C. Maginn, Edward J. Glotzer, Sharon C. Anderson, Joshua A. Ilja Siepmann, J. Potoff, Jeffrey Matsumoto, Ray A. Gilmer, Justin B. DeFever, Ryan S. Singh, Ramanish Crawford, Brad (2021). "Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework ." AICHE JOURNAL. 67 (e17206).
Quach, Co D. Gilmer, Justin B. Pert, Daniel Mason-Hogans, Akanke Iacovella, Christopher R. Cummings, Peter T. McCabe, Clare (2022). "High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning ." JOURNAL OF CHEMICAL PHYSICS. 156 (154902).
Shamaprasad, Parashara Moore, Timothy C. Xia, Donna Iacovella, Christopher R. Bunge, Annette L. McCabe, Clare (2022). "Multiscale Simulation of Ternary Stratum Corneum Lipid Mixtures: Effects of Cholesterol Composition ." LANGMUIR. 38 (24).
Shamaprasad, Parashara Frame, Chloe O. Moore, Timothy C. Yang, Alexander Iacovella, Christopher R. Bouwstra, Joke A. Bunge, Annette L. McCabe, Clare (2022). "Using molecular simulation to understand the skin barrier ." PROGRESS IN LIPID RESEARCH. 88 (101184).
Presentations
Invited Contributions
- Ismail AE, Iacovella CR (presenting author), Klein C, Sallai, J (2016) Validation of Computational Models and Codes, American Institute of Chemical Engineers (AICHE) Annual Meeting, San Francisco, CA
- Iacovella CR, Varga G, Sallai J, Ledeczi A, McCabe C, Cummings PT (2015) Application of concepts from modeling integrated computing for the design of soft materials, The Materials Society (TMS) 2015 Annual Meeting & Exhibition, Orlando, Fl 2015
- Iacovella CR, French WR, Cummings PT (2014) Structure-Conductance Relationships in Atomic-Scale Junctions: Insights from Reactive Molecular Simulation, American Institute of Chemical Engineers (AICHE) Annual Meeting, Atlanta, GA
- Iacovella CR (2014) Structure-Conductance Relationships in Atomic-Scale Junctions: Insights from Reactive Molecular Simulation Aachener VerfahrensTechnik (Aachen Chemical Engineering Department Seminar), RWTH Aachen, Aachen Germany, January 15, 2014
- Iacovella CR (2014) Improved Computational Models via Synthesis Mimetic Simulation: Applications to Nano Confined Systems I3MS Seminar Series, Aachen Institute for Advanced STudy in Computational Engineering Science, RWTH Aachen, Aachen, Germany, January 13, 2014
- Iacovella CR, French WR, Cummings PT (2011) Flexible order parameters for quantifying the rate-dependent energy release mechanism of Au nanowires (poster) Department of Energy Scientific Discovery through Advanced Computing (SciDAC) Conference, Denver, CO
- Iacovella CR, Glotzer SC (2011) Self-Assembly of Complex Crystals and Quasicrystals from Patchy and Polymer-Tethered Nanoparticle Shape Amphiphiles American Chemical Society, National Meeting, Anaheim, CA
- Iacovella CR (2011) Self-Assembly of Patchy Particles and Polymer-Tethered Nanoparticle Shape Amphiphiles Colorado University at Boulder, Department of Chemical Engineering, Jayaraman Research Group, Boulder, CO
- Iacovella CR, Keys AS, Glotzer SC (2009) Controlling the Assembly of Tethered Nanoparticles Through Building Block Architecture (Applications of Shape Matching Techniques) University of California Santa Barbara, Department of Chemical Engineering, Peters Research Group, Santa Barbara, CA
- Iacovella CR, Keys AS, Glotzer SC (2009) Application of Shape Matching Techniques to the Complex Phases of Polymer Tethered Nanoparticles Vanderbilt University, Department of Chemical and Biological Engineering, The Cummings Group, Nashville, TN
- Iacovella CR, Glotzer SC (2008) Using Anisotropy to Self-Assemble Nanoparticles: The Utility of Simulation Massachusetts Institute of Technology, Department of Materials Science, Stellacci Group, Boston, MA
- Iacovella CR, Glotzer SC (2007) Emergence of order in nanoparticle assemblies by exploiting building block anisotropy American Chemical Society Annual Meeting, Boston, MA
- Iacovella CR, Glotzer SC (2007) Forward and inverse design of hierarchically-ordered functional assemblies from anisotropic nanocolloids American Chemical Society Annual Meeting, Boston, MA
- Iacovella CR, Glotzer SC (2007) Self assembly of tethered-nanoparticle “shape amphiphiles”: A new class of complex fluids American Chemical Society Annual Meeting, Chicago, IL
Presenting Author Contributions
- 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 Simulations and Machine Learning, Foundations of Molecular Modeling and Simulations (FOMMS) 2022, July 20, 2022
- Iacovella CR, Shamaprasad P, Frame CO, Bunge AL, McCabe C, (2021) Development of Coarse-Grained Forcefields for the Self-Assembly of Ceramide-Based Lipid Membranes, American Institute of Chemical Engineers (AICHE) Annual Meeting, Boston, MA, November 11, 2021
- Iacovella CR, Shamaprasad P, Frame CO, Bunge AL, McCabe C, (2020) Multiscale Modeling of Stratum Corneum Lipid Membranes, American Institute of Chemical Engineers (AICHE) Annual Meeting, virtual, 2020
- Iacovella CR, Summers AZ, Gilmer JB, Cummings PT, and McCabe C, (2019) Examination of the Relationships between Terminal Group Chemistry and Tribological Properties in Monolayer Films through Molecular Dynamics Screening, American Institute of Chemical Engineers (AICHE) Annual Meeting, Orlando, FL, November 14, 2019
- Gilmer JB, Klein C,, Summers AZ, Thompson MW, Volgyesi P, McCabe C, Cummings PT, Sallai J, Iacovella CR (2019) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems, American Institute of Chemical Engineers (AICHE) Annual Meeting, Orlando, FL, November 12, 2019.
- Iacovella CR, Moore TC, Shamaprasad P, Bunge AL, McCabe C, (2019) Examination of the role of ceramide headgroup chemistry and chain length on stratum corneum lipid bilayers, Gordon Research Conference (GRC) on Barrier Function of Mammalian Skin, Waterville Valley, NH, August 11, 2019
- Iacovella CR, Summers AZ, Cummings PT, and McCabe C, (2019) Screening Structure-Property Relationships in Lubricating Monolayer Films through Molecular Dynamics Simulation, International Conference on Properties and Phase Equilibria for Product and Process Design (PPEPPD), May 14, 2019
- Iacovella CR, Moore TC, Shamaprasad PK, Bunge AL, McCabe C, (2018) Multiscale Modeling of Stratum Corneum Lipid Mixtures, Foundations of Molecular Modeling and Simulations (FOMMS) 2018, Delavan, WI, July 16 2018
- Cummings PT, Gilmer JB, Klein C, Sallai J, Summers AZ, Iacovella CR (presenting author), Ledeczi A, Volgyesi P, and McCabe C, (2018) MoSDeF: Molecular Simulation and Design Framework for Transparent, Reproducible, Usable By Others, Extensible Simulations (TRUE), American Institute of Chemical Engineers (AICHE) Annual Meeting, Pittsburgh, PA, November 1, 2018.
- Summers AZ, Iacovella CR (presenting author), Cummings PT, McCabe C, (2018) Screening Structure-Property Relationships in Lubricating Monolayer Films through Molecular Dynamics Simulation, American Institute of Chemical Engineers (AICHE) Annual Meeting, Pittsburgh, PA, October 28, 2018.
- Iacovella CR, Klein C, Gilmer JB, Summers AZ, Black JE, Sallai J, Volgyesi P, McCabe C, Cummings PT, (2018) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems, American Institute of Chemical Engineers (AICHE) Annual Meeting, Pittsburgh, PA, October 29, 2018.
- Iacovella CR, Moore TC, Shamaprasad P, Bunge AL, and McCabe C, (2018) Mulitscale Modeling of Stratum Corneum Lipid Mixtures, American Institute of Chemical Engineers (AICHE) Annual Meeting, Pittsburgh, PA, November 2, 2018.
- Klein C, Russell WL, Iacovella CR (presenting author), McCabe C, Cummings PT (2017) Hydration Structure and Dynamics of Poly(2-methacryloyloxyethyl phosphorylcholine), American Institute of Chemical Engineers (AICHE) Annual Meeting, Minneapolis, MN
- Klein C, Sallai J, Summers AZ, Iacovella CR, Ledeczi A, McCabe C, Cummings PT, (2017) Hands-on Molecular Simulation Workshop: Mosdef: Molecular Simulation and Design Framework, American Institute of Chemical Engineers Annual Meeting, Minneapolis, MN
- Iacovella CR, Klein C, Jones TJ, McCabe C, Cummings PT, (2017) Screening Self-Assembled Monolayers for Lubrication Properties: Trends and Pitfalls, American Institute of Chemical Engineers (AICHE) Annual Meeting, Minneapolis, MN
- McCabe C, Klein C, Summers AZ, Cummings PT, Sallai J, Iacovella CR (presenting author), (2017) Foyer: A Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems, American Institute of Chemical Engineers (AICHE) Annual Meeting, Minneapolis, MN
- Iacovella CR, Moore TC, Hartkamp R, McCabe C (2016) The Influence of Lipid Tail Length and Cholesterol Content on the Structure of Model Stratum Corneum Bilayers, American Institute of Chemical Engineers (AICHE)Annual Meeting, San Francisco, CA
- Klein C, McCabe C, Cummings PT, Sallai J, Iacovella CR (presenting) (2016) A Logic-Based Framework for Defining Force Field Usage Semantics and Atom-Typing Molecular Systems, American Institute of Chemical Engineers (AICHE) Annual Meeting, San Francisco, CA
- Klein C, Iacovella CR (presenting), Sallai J, Ledeczi A, McCabe C, Cummings PT, (2016) Application of Concepts from Modeling Integrated Computing for Molecular Simulation for Workflow Encapsulation, American Institute of Chemical Engineers (AICHE) Annual Meeting, San Francisco, CA
- Iacovella CR, Klein C, Sallai J, Nordin N, Ledeczi A, McCabe C, Cummings PT, (2015) mBuild: A Hierarchical , Component Based Molecule Builder, Foundations of Molecular Modeling and Simulation (FOMMS), Mt. Hood, OR 2015.
- Iacovella CR, Moore TC, Guo S, McCabe C, (2014) Simulation Study of the Impact of Cholesterol on Ceramide-Based Lipid Bilayers, American Institute of Chemical Engineers (AICHE) Annual Meeting, Atlanta, GA 2014.
- Iacovella CR, Guo S, Moore TC, McCabe C (2014) Simulation Study of the Morphology of Ceramide and Cholesterol Bilayers, Biomolecular Structure, Dynamics, and Function: Membrane Proteins Conference, Vanderbilt University, Nashville, TN
- Iacovella CR, Guo S, Moore TC, McCabe C (2013) A Comparative Study of Gromos- and Charmm-based Force Fields for the Simulation of Non-Hydroxy Ceramide Bilayers, American Institute of Chemical Engineers (AICHE) Annual Meeting, San Francisco, CA
- French WR, Iacovella CR* (presenting author), Cummings PT (2013) Investigating Structurally Realistic Molecular Transport Junctions via Atomistic Simulations and Conductance Calculations, American Institute of Chemical Engineers (AICHE) Annual Meeting, San Francisco, CA
- Mukherjee S, Haley JD, Iacovella CR* (presenting author), McCabe C, Cummings PT (2013) Calculation of the Vapor-Liquid Phase Coexistence of Polymer-Grafted Nanoparticles, American Institute of Chemical Engineers (AICHE) Annual Meeting, San Francisco, CA
- Iacovella CR, Moore TC, McCabe C, (2013) Coarse-grained Potential Derivation via Multistate Iterative Boltzmann Inversion, American Institute of Chemical Engineers (AICHE) Annual Meeting, San Francisco, CA
- Iacovella CR, Docherty H, Gebbie MA, Valtiner M, Banquy X, Israelachvili JN, and Cummings PT (2012) The Structural Ordering of Ionic Liquids Nanoconfined Between Charged Walls, American Institute of Chemical Engineers (AICHE) Annual Meeting, Pittsburgh, PA
- Iacovella CR, Varga G, Mukherjee S, Ledeczi A, Cummings PT, (2012) Calculation of the percolation and vapor-liquid coexistence of alkane-tethered nanoparticles: a model-integrated computing approach, Foundations of Molecular Modeling and Simulation (FOMMS), Mt. Hood, OR
- Iacovella CR, Keys AS, Glotzer SC (2012) Self Assembly of Soft Matter Quasicrystals and Their Approximants American Physical Society March Meeting, Boston, MA
- Iacovella CR, French WR, and Cummings PT (2011) Formation of Polyhedral Structures in Elongated Gold Nanowires, American Institute of Chemical Engineers (AICHE) Annual Meeting, Minneapolis, MN
- Iacovella CR and Cummings PT (2011) Simulation of Nano-confined Fluids and Colloids Using GPUs, American Institute of Chemical Engineers (AICHE) Annual Meeting, Minneapolis, MN
- Iacovella CR, Keys AS, Glotzer SC (2011) Self Assembly of Soft Matter Quasicrystals and Their Approximants, American Institute of Chemical Engineers (AICHE) Annual Meeting, Minneapolis, MN
- Iacovella CR, French WR, and Cummings PT (2010) Formation of Polyhedral Structures in Elongated Gold Nanowires, American Institute of Chemical Engineers (AICHE) Annual Meeting, Salt Lake City, UT
- Iacovella CR, Rogers RE, Glotzer SC and Solomon MJ (2010) Pair Interaction Potentials of Colloids by Extrapolation of Confocal Microscopy Measurements of Collective Structure, American Institute of Chemical Engineers (AICHE) Annual Meeting, Salt Lake City, UT
- Iacovella CR, Keys AS and Glotzer SC (2010) Creating Flexible Order Parameters Using Shape Matching I: Applications to Self-Assembly, American Institute of Chemical Engineers (AICHE) Annual Meeting, Salt Lake City, UT
- Iacovella CR, French WR, Pu Q, Leng Y, and Cummings PT (2009) Structural Characterization of the Rate-Dependent Energy Release Mechanism of Gold Nanowires Under Elongation, American Institute of Chemical Engineers (AICHE) Annual Meeting, Nashville, TN
- Keys AS, Iacovella CR* (presenting author), and Glotzer SC (2009) Characterizing Structure in Particle Systems Using Shape-Matching, American Institute of Chemical Engineers (AICHE) Annual Meeting, Nashville, TN
- Iacovella CR, Keys AS, and Glotzer SC (2009) The Self-Assembly of Entropy Stabilized Quasicrystals, Foundations of Molecular Modeling and Simulation (FOMMS), Blaine, WA
- Iacovella CR and Glotzer SC (2008) Self-Assembly of Ditethered Nanospheres and Comparison with Triblock Copolymer Mesophases, American Institute of Chemical Engineers (AICHE) Annual Meeting, Philadelphia, PA
- Iacovella CR, Vanipalli SA, Sung KE, Mukhija D, Millunchick JM, Burns MA, Solomon MJ, and Glotzer SC (2008) Fluidic Assembly and Packing of Microspheres in Confined Channels, American Institute of Chemical Engineers (AICHE) Annual Meeting, Philadelphia, PA
- Iacovella CR, Horsch MA, and Glotzer SC (2008) Local Ordering of Tethered Nanospheres and Nanorods and the Stabilization of The Gyroid Phase, American Institute of Chemical Engineers (AICHE) Annual Meeting, Philadelphia, PA
- Iacovella CR, Glotzer SC, Keys AS, L.M. Bartolo and C.S. Lowe (2007) Emerging Cybertools for Soft Matter Education Materials Research Society (MRS) Fall Meeting, Boston, MA
- Iacovella CR Horsch MA, Zhang Z-L, and Glotzer SC (2007) The Phase Behavior Of Mono And Ditethered Nanospheres: Effect Of Particle Size And Tether Placement, American Institute of Chemical Engineers (AICHE) Annual Meeting, Salt Lake City, UT
- Iacovella CR, Horsch MA, Keys AS, Zhang Z-L, and Glotzer SC (2007) Local Ordering Of Tethered Nanospheres And Nanorods and the Stabilization Of The Gyroid Phase, American Institute of Chemical Engineers (AICHE) Annual Meeting, Salt Lake City, UT
- Iacovella CR, Keys AS, Solomon MJ, M.A. Burns, and Glotzer SC (2007) Molecular Simulation Modules In Undergraduate And Graduate Education: Examples From Molecular Engineering, American Institute of Chemical Engineers (AICHE) Annual Meeting, Salt Lake City, UT
- Iacovella CR, Keys AS, Horsch MA, and Glotzer SC (2007) Icosahedral Packing of Polymer-Tethered Nanospheres and Stabilization of the Gyroid Phase, American Physical Society (APS) March Meeting, Denver, CO
- Iacovella CR, Keys AS, Horsch MA, and Glotzer SC (2006) Icosahedral Packing of Polymer-Tethered Nanospheres and Stabilization of the Gyroid Phase, American Institute of Chemical Engineers (AICHE) Annual Meeting, San Francisco, CA
- Iacovella CR, Horsch MA, Z-L Zhang, and Glotzer SC (2005) Phase diagrams of self-assembled mono-tethered nanospheres from molecular simulation and comparison to surfactants, American Institute of Chemical Engineers (AICHE) Annual Meeting, Cincinnati, OH
- Iacovella CR, Horsch MA, Z-L Zhang, and Glotzer SC (2004) Packing in Self-Assembled Tethered Nanospheres: Role of Geometry and Topology, American Institute of Chemical Engineers Annual Meeting, Austin, TX
- Iacovella CR, Horsch MA, D.A. Kofke, and Glotzer SC (2004) Teaching molecular simulation and its use as a research tool, American Institute of Chemical Engineers (AICHE) Annual Meeting, Austin, TX
- Iacovella CR, Horsch MA, Z-L Zhang, and Glotzer SC (2004) Self-Assembly of Tethered Nanoparticles, Midwest Thermodynamics and Statistical Mechanics Conference, Buffalo, NY
- Iacovella CR and Glotzer SC (2003) Phase separation in the Etomica molecular simulation environment utilizing dissipative particle dynamics, Theoretical and Computational Nanoscience Workshop Series; Electronic, Atomistic, and Mesoscale Simulation Methods for Nanoscience Applications, Oak Ridge, TN 2003.
- Singh JK, Iacovella CR, D.A. Kofke (2003) Etomica, an API for Molecular Simulation (poster) Foundations of Molecular Modeling and Simulation, Keystone, CO
Teaching
- Vanderbilt/Columbia Molecular Simulation Cybercamp, Vanderbilt University, (2011, 2012, 2014-2022) — Instructor
- Reproducible molecular simulations using MoSDeF workshop, Foundations of Molecular Modeling and Simulation, (2017, 2022) — Instructor
- COMSEF Hands on with Molecular Simulation Workshop, AICHE Annual Meeting, (2017,2018,2019) – Instructor
- Vanderbilt Summer Academy, Course in Nanotechnology, Vanderbilt University, (2013) — Guest Instructor
- ChE 341 Fluid Mechanics, University of Michigan, (2007) — Graduate Student Instructor
- EAS 230 Programming for Engineers, University at Buffalo, (2001-2002) — Teaching Assistant
Additional Course involvement
- The Molecular Simulation Design Framework (MoSDeF): Capabilities and Applications. 2019 International Workshop on Molecular Simulation. Hangzhou, China. (2019) - Developed workshop material
- ES1401 Introduction to Engineering, Chemical Engineering Module, Vanderbilt University (2018) - Developed simulation modules to introduce fundamental chemical engineering concepts.
- CHBE 285: Molecular Simulation, Vanderbilt University (2012)— Developed simulation codes for virtual labs
- ChE 230: Introduction to Thermodynamics (2008), University of Michigan — Developed and coordinated virtual labs, guest lecturer on molecular simulation
- ChE 496: Molecular Engineering, University of Michigan (2007) — Developed and coordinated virtual labs
- MSE 557 / ChE 557: Computational Nanoscience of Soft Matter (2003, 2005), University of Michigan — Unofficial Teaching Assistant, developed and coordinated virtual lab
