mBuild Compound Hierarchy
A quick look into mBuild Compound Hierarchy
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Reading hoomd xml and gsd files
Reading HOOMD-blue XML and GSD files and converting to mBuild Compounds
publications
Self-organization of nanoscopic building blocks into ordered assemblies
Published in MRS Online Proceedings Library, 2004
Recommended citation: 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).
Teaching Computational Materials Science for Nanoscale Science and Engineering
Published in MRS Online Proceedings Library, 2004
Recommended citation: 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).
Hydrodynamics and microphase ordering in block copolymers: Are hydrodynamics required for ordered phases with periodicity in more than one dimension?
Published in JOURNAL OF CHEMICAL PHYSICS, 2004
Recommended citation: 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).
Phase diagrams of self-assembled mono-tethered nanospheres from molecular simulation and comparison to surfactants
Published in LANGMUIR, 2005
Recommended citation: 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).
Self-assembly of anisotropic tethered nanoparticle shape amphiphiles
Published in CURRENT OPINION IN COLLOID \& INTERFACE SCIENCE, 2005
Recommended citation: 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).
Scientific research groups, digital libraries, and education: Metadata from nanoscale simulation code
Published in OPENING INFORMATION HORIZONS, 2006
Recommended citation: 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. ().
Development of a wiki-based, expert community-driven nanosystem vocabulary
Published in International Conference on Dublin Core and Metadata Applications, 2006
Recommended citation: 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. ().
Icosahedral packing of polymer-tethered nanospheres and stabilization of the gyroid phase
Published in PHYSICAL REVIEW E, 2007
Recommended citation: 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).
Fluidic assembly and packing of microspheres in confined channels
Published in LANGMUIR, 2008
Recommended citation: 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).
Local ordering of polymer-tethered nanospheres and nanorods and the stabilization of the double gyroid phase
Published in JOURNAL OF CHEMICAL PHYSICS, 2008
Recommended citation: 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).
Phase behavior of ditethered nanospheres
Published in SOFT MATTER, 2009
Recommended citation: Iacovella, Christopher R. Glotzer, Sharon C. (2009). "Phase behavior of ditethered nanospheres ." SOFT MATTER. 5 (22).
Complex Crystal Structures Formed by the Self-Assembly of Ditethered Nanospheres
Published in NANO LETTERS, 2009
Recommended citation: Iacovella, Christopher R. Glotzer, Sharon C. (2009). "Complex Crystal Structures Formed by the Self-Assembly of Ditethered Nanospheres ." NANO LETTERS. 9 (3).
Stability of the double gyroid phase to nanoparticle polydispersity in polymer-tethered nanosphere systems
Published in SOFT MATTER, 2010
Recommended citation: 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).
Phase Transitions in Nanoconfined Fluids: The Evidence from Simulation and Theory
Published in AICHE JOURNAL, 2010
Recommended citation: 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).
Pair interaction potentials of colloids by extrapolation of confocal microscopy measurements of collective suspension structure
Published in JOURNAL OF CHEMICAL PHYSICS, 2010
Recommended citation: 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).
Characterizing Structure Through Shape Matching and Applications to Self-Assembly
Published in ANNUAL REVIEW OF CONDENSED MATTER PHYSICS, VOL 2, 2011
Recommended citation: 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 ().
Flexible order parameters for quantifying the rate-dependent energy release mechanism of Au nanowires
Published in Center for Nanophase Materials Sciences, 2011
Recommended citation: 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 ().
Characterizing complex particle morphologies through shape matching: Descriptors, applications, and algorithms
Published in JOURNAL OF COMPUTATIONAL PHYSICS, 2011
Recommended citation: 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).
The Influence of Molecular Adsorption on Elongating Gold Nanowires
Published in JOURNAL OF PHYSICAL CHEMISTRY C, 2011
Recommended citation: 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).
Network Forming Fluids: Yukawa Square-Well m-Point Model
Published in JOURNAL OF STATISTICAL PHYSICS, 2011
Recommended citation: 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).
Role of Polytetrahedral Structures in the Elongation and Rupture of Gold Nanowires
Published in ACS NANO, 2011
Recommended citation: 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).
Self-assembly of soft-matter quasicrystals and their approximants
Published in PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2011
Recommended citation: 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).
Large-Scale Atomistic Simulations of Environmental Effects on the Formation and Properties of Molecular Junctions
Published in ACS NANO, 2012
Recommended citation: 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).
Confined fluid and the fluid-solid transition: Evidence from absolute free energy calculations
Published in PHYSICAL REVIEW B, 2012
Recommended citation: 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).
A model-integrated computing approach to nanomaterials simulation
Published in THEORETICAL CHEMISTRY ACCOUNTS, 2013
Recommended citation: 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).
Atomistic simulations of highly conductive molecular transport junctions under realistic conditions
Published in NANOSCALE, 2013
Recommended citation: 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).
Structural Origins of Conductance Fluctuations in Gold-Thiolate Molecular Transport Junctions
Published in JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2013
Recommended citation: 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).
Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods
Published in JOURNAL OF CHEMICAL PHYSICS, 2013
Recommended citation: 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).
Simulation Study of the Structure and Phase Behavior of Ceramide Bilayers and the Role of Lipid Headgroup Chemistry
Published in JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013
Recommended citation: 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).
Viscosity of liquid systems involving hydrogenated and fluorinated substances: Liquid mixtures of (hexane plus perfluorohexane)
Published in FLUID PHASE EQUILIBRIA, 2013
Recommended citation: 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 ().
Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing
Published in JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013
Recommended citation: 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).
Web- and Cloud-based Software Infrastructure for Materials Design
Published in Procedia Computer Science, 2014
Recommended citation: 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 ().
Derivation of coarse-grained potentials via multistate iterative Boltzmann inversion
Published in JOURNAL OF CHEMICAL PHYSICS, 2014
Recommended citation: 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).
Enabling Cross-Domain Collaboration in Molecular Dynamics Workflows
Published in COLLA 2014, The Fourth International Conference on Advanced Collaborative Networks, Systems and Applications, 2014
Recommended citation: 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. ().
Library-based reverse mapping scheme for high-molecular-weight polymer chains
Published in ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2014
Recommended citation: 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 ().
Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulation
Published in SOFT MATTER, 2015
Recommended citation: 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).
Molecular Dynamics Study of Alkylsilane Mono layers on Realistic Amorphous Silica Surfaces
Published in LANGMUIR, 2015
Recommended citation: 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).
Examination of the phase transition behavior of nano-confined fluids by statistical temperature molecular dynamics
Published in JOURNAL OF CHEMICAL PHYSICS, 2015
Recommended citation: 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).
Examining the aggregation behavior of polymer grafted nanoparticles using molecular simulation and theory
Published in JOURNAL OF CHEMICAL PHYSICS, 2015
Recommended citation: 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).
A Hierarchical, Component Based Approach to Screening Properties of Soft Matter
Published in FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 2016
Recommended citation: 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. ().
Development of a Coarse-Grained Water Forcefield via Multistate Iterative Boltzmann Inversion
Published in FOUNDATIONS OF MOLECULAR MODELING AND SIMULATION, 2016
Recommended citation: 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. ().
Idea paper: development of a software framework for formalizing forcefield atom-typing for molecular simulation
Published in 4th Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE4), 2016
Recommended citation: 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). ().
Influence of Surface Morphology on the Shear-Induced Wear of Alkylsilane Monolayers: Molecular Dynamics Study
Published in LANGMUIR, 2016
Recommended citation: 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).
Investigating the Structure of Multicomponent Gel-Phase Lipid Bilayers
Published in BIOPHYSICAL JOURNAL, 2016
Recommended citation: 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).
A Coarse-Grained Model of Stratum Corneum Lipids: Free Fatty Acids and Ceramide NS
Published in JOURNAL OF PHYSICAL CHEMISTRY B, 2016
Recommended citation: 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).
Structural Properties of Phospholipid-based Bilayers with Long-Chain Alcohol Molecules in the Gel Phase
Published in JOURNAL OF PHYSICAL CHEMISTRY B, 2016
Recommended citation: 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).
Perfluoropolyethers: Development of an All-Atom Force Field for Molecular Simulations and Validation with New Experimental Vapor Pressures and Liquid Densities
Published in JOURNAL OF PHYSICAL CHEMISTRY B, 2017
Recommended citation: 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).
Investigating Alkylsilane Monolayer Tribology at a Single-Asperity Contact with Molecular Dynamics Simulation
Published in LANGMUIR, 2017
Recommended citation: 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).
Effect of Ceramide Tail Length on the Structure of Model Stratum Corneum Lipid Bilayers
Published in BIOPHYSICAL JOURNAL, 2018
Recommended citation: 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).
Composition Dependence of Water Permeation Across Multicomponent Gel-Phase Bilayers
Published in JOURNAL OF PHYSICAL CHEMISTRY B, 2018
Recommended citation: 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).
Molecular dynamics simulations of stratum corneum lipid mixtures: A multiscale perspective
Published in BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS, 2018
Recommended citation: 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).
Investigation of the Impact of Cross-Polymerization on the Structural and Frictional Properties of Alkylsilane Monolayers Using Molecular Simulation
Published in NANOMATERIALS, 2019
Recommended citation: 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).
A Transferable, Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles
Published in JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019
Recommended citation: 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).
Formalizing atom-typing and the dissemination of force fields with foyer
Published in COMPUTATIONAL MATERIALS SCIENCE, 2019
Recommended citation: 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 ().
Influence of Single-Stranded DNA Coatings on the Interaction between Graphene Nanoflakes and Lipid Bilayers
Published in JOURNAL OF PHYSICAL CHEMISTRY B, 2019
Recommended citation: 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).
MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films
Published in JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020
Recommended citation: 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).
Examining Tail and Headgroup Effects on Binary and Ternary Gel-Phase Lipid Bilayer Structure
Published in JOURNAL OF PHYSICAL CHEMISTRY B, 2020
Recommended citation: 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).
Towards molecular simulations that are transparent, reproducible, usable by others, and extensible (TRUE)
Published in MOLECULAR PHYSICS, 2020
Recommended citation: 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).
Examining the self-assembly of patchy alkane-grafted silica nanoparticles using molecular simulation
Published in JOURNAL OF CHEMICAL PHYSICS, 2021
Recommended citation: 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).
Open-source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework
Published in AICHE JOURNAL, 2021
Recommended citation: 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).
High-throughput screening of tribological properties of monolayer films using molecular dynamics and machine learning
Published in JOURNAL OF CHEMICAL PHYSICS, 2022
Recommended citation: 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).
Multiscale Simulation of Ternary Stratum Corneum Lipid Mixtures: Effects of Cholesterol Composition
Published in LANGMUIR, 2022
Recommended citation: 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).
Using molecular simulation to understand the skin barrier
Published in PROGRESS IN LIPID RESEARCH, 2022
Recommended citation: 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).