Melissa Pasquinelli

Park, S., Rahmani, F., Treasure, T., Lee, J., Tiller, P., Pasquinelli, M. A., … Park, S. (2024, February 17). Understanding the formation of insoluble gel particles during cellulose diacetate production. CELLULOSE, Vol. 2. https://doi.org/10.1007/s10570-024-05769-0

Zhang, W., Pasquinelli, M., & Li, Y. (2022, January). Microplastic and Nanoplastic Pollution: Characterization, Transport, Fate, and Remediation Strategies. FRONTIERS OF ENVIRONMENTAL SCIENCE & ENGINEERING, Vol. 16. https://doi.org/10.1007/s11783-021-1446-y

Rahmani, F., & Pasquinelli, M. A. (2022). Molecular Insights into the Interfacial Properties of Cellulose Surfaces with Varying Types of Ionic Liquid Epoxies. ACS APPLIED POLYMER MATERIALS, 4(5), 3734–3742. https://doi.org/10.1021/acsapm.2c00243

Bienstock, R. J., Perera, L., & Pasquinelli, M. A. (2022). Molecular Modeling Study of the Genotoxicity of the Sudan I and Sudan II Azo Dyes and Their Metabolites. FRONTIERS IN CHEMISTRY, 10. https://doi.org/10.3389/fchem.2022.880782

Sattor, A. K., Pervaje, A. K., Pasquinelli, M. A., Khan, S. A., & Santiso, E. E. (2022, January 19). Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data. MACROMOLECULES, Vol. 55. https://doi.org/10.1021/acs.macromol.1c00630

Guha, R. D., Rahmani, F., Berkowitz, K., Pasquinelli, M., & Grace, L. R. (2022). Temporal evolution of the behavior of absorbed moisture in a damaged polymer-quartz composite: A molecular dynamics study. COMPUTATIONAL MATERIALS SCIENCE, 214. https://doi.org/10.1016/j.commatsci.2022.111690

Pang, Z., Yildirim, E., Pasquinelli, M. A., & Wei, Q. (2021). Ammonia Sensing Performance of Polyaniline-Coated Polyamide 6 Nanofibers. ACS OMEGA, 6(13), 8950–8957. https://doi.org/10.1021/acsomega.0c06272

Banerjee, D., Dedmon, H., Rahmani, F., Pasquinelli, M., & Ford, E. (2021, October 23). Cyclization kinetics of gel-spun polyacrylonitrile/aldaric-acid sugars using the isoconversional approach. JOURNAL OF APPLIED POLYMER SCIENCE, Vol. 10. https://doi.org/10.1002/app.51781

Rahmani, F., Scovazzo, P., Pasquinelli, M. A., & Nouranian, S. (2021). Effects of Ionic Liquid Nanoconfinement on the CO2/CH4 Separation in Poly(vinylidene fluoride)/1-Ethyl-3-methylimidazolium Thiocyanate Membranes. ACS APPLIED MATERIALS & INTERFACES, 13(37), 44460–44469. https://doi.org/10.1021/acsami.1c13169

Guha, R. D., Idolor, O., Berkowitz, K., Pasquinelli, M., & Grace, L. R. (2021). Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations. SOFT MATTER, 17(10), 2942–2956. https://doi.org/10.1039/D0SM02009E

Guha, R. D., Idolor, O., Berkowitz, K., Pasquinelli, M., & Grace, L. R. (2021, May 28). Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations (vol 17, pg 2942, 2021). SOFT MATTER, Vol. 5. https://doi.org/10.1039/d1sm90100a

Vaid, R., Yildirim, E., Pasquinelli, M. A., & King, M. W. (2021). Hydrolytic Degradation of Polylactic Acid Fibers as a Function of pH and Exposure Time. MOLECULES, 26(24). https://doi.org/10.3390/molecules26247554

Gajjar, C. R., Stallrich, J. W., Pasquinelli, M. A., & King, M. W. (2021). Process-Property Relationships for Melt-Spun Poly(lactic acid) Yarn. ACS OMEGA, 6(24), 15920–15928. https://doi.org/10.1021/acsomega.1c01557

Kareem, O. O., Rahmani, F., Hyman, J. A., Keller, C. B., Pasquinelli, M. A., Savin, D. A., & Grayson, S. M. (2021). Solution size variation of linear and dendritic bis-MPA analogs using DOSY-H-1 NMR. POLYMER CHEMISTRY, 12(10), 1507–1517. https://doi.org/10.1039/D0PY01070G

Arangdad, K., Yildirim, E., Detwiler, A., Cleven, C. D., Burk, C., Shamey, R., … El-Shafei, A. (2021). X-ray photoelectron spectroscopy study on the photodegradation of copolyester model compounds. JOURNAL OF APPLIED POLYMER SCIENCE, 138(2). https://doi.org/10.1002/app.49661

Bioresorbable Polymers for Surgical Suture Applications. (2020). In Encyclopedia of Renewable and Sustainable Materials. https://doi.org/10.1016/b978-0-12-803581-8.11667-4

Interfacial characteristics of carbon nanotube-polyimide nanocomposite by molecular dynamics simulation. (2020). Nanotechnology Reviews. https://doi.org/10.1515/ntrev-2020-0012

Yan, J., Tuhin, M. O., Sadler, J. D., Smith, S. D., Pasquinelli, M. A., & Spontak, R. J. (2020). Network topology and stability of homologous multiblock copolymer physical gels. The Journal of Chemical Physics. https://doi.org/10.1063/5.0028136

Zhang, N., Zane, C. P., Chen, Y., Yildirim, E., Hinks, D., Tonelli, A. E., … Pasquinelli, M. A. (2020). Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution. The Journal of Physical Chemistry B, 124(2), 404–412. https://doi.org/10.1021/acs.jpcb.9b09029

Barnes, B. E., Jenkins, T. A., Stein, L. M., Mathers, R. T., Wicaksana, M., Pasquinelli, M. A., & Savin, D. A. (2020). Synthesis and Characterization of a Leucine-Based Block Co-Polypeptide: The Effect of the Leucine Zipper on Self-Assembly. Biomacromolecules, 21(6), 2463–2472. https://doi.org/10.1021/acs.biomac.0c00420

Zhang, N., Yildirim, E., Zane, C. P., Shen, J., Vinueza, N., Hinks, D., … Pasquinelli, M. A. (2019). Improved Eco-Friendliness of a Common Flame Retardant through Inclusion Complexation with Cyclodextrins. ACS Applied Polymer Materials, 1(10), 2768–2777. https://doi.org/10.1021/acsapm.9b00708

Arangdad, K., Yildirim, E., Detwiler, A., Cleven, C. D., Burk, C., Shamey, R., … El-Shafei, A. (2019). Influence of UV stabilizers on the weathering of PETG and PCTT films. JOURNAL OF APPLIED POLYMER SCIENCE, 136(47). https://doi.org/10.1002/app.48198

Arangdad, K., Detwiler, A., Cleven, C. D., Burk, C., Shamey, R., Pasquinelli, M. A., … El-Shafei, A. (2019). Photodegradation of copolyester films: A mechanistic study. Journal of Applied Polymer Science, 136(10), 47148. https://doi.org/10.1002/app.47148

Shen, J., Yildirim, E., Li, S., Caydamli, Y., Pasquinelli, M. A., & Tonelli, A. E. (2019). Role of Local Polymer Conformations on the Diverging Glass Transition Temperatures and Dynamic Fragilities of Isotactic-, Syndiotactic-, and Atactic-Poly(methyl methacrylate)s. Macromolecules, 52(10), 3897–3908. https://doi.org/10.1021/acs.macromol.9b00434

Tuhin, M. O., Woloszczuk, S., Mineart, K. P., Pasquinelli, M. A., Sadler, J. D., Smith, S. D., … Spontak, R. J. (2018). Communication: Molecular-level description of constrained chain topologies in multiblock copolymer gel networks. JOURNAL OF CHEMICAL PHYSICS, 148(23). https://doi.org/10.1063/1.5037231

Tuhin, M. O., Ryan, J. J., Sadler, J. D., Han, Z., Lee, B., Smith, S. D., … Spontak, R. J. (2018). Microphase-Separated Morphologies and Molecular Network Topologies in Multiblock Copolymer Gels. Macromolecules, 51(14), 5173–5181. https://doi.org/10.1021/acs.macromol.8b00853

Turgut, A., Tuhin, M. O., Toprakci, O., Pasquinelli, M. A., Spontak, R. J., & Toprakci, H. A. K. (2018). Thermoplastic Elastomer Systems Containing Carbon Nanofibers as Soft Piezoresistive Sensors. ACS OMEGA, 3(10), 12648–12657. https://doi.org/10.1021/acsomega.8b01740

Woloszczuk, S., Tuhin, M. O., Gade, S. R., Pasquinelli, M. A., Banaszak, M., & Spontak, R. J. (2017). Complex Phase Behavior and Network Characteristics of Midblock-Solvated Triblock Copolymers as Physically Cross-Linked Soft Materials. ACS APPLIED MATERIALS & INTERFACES, 9(46), 39940–39944. https://doi.org/10.1021/acsami.7b14298

Vaid, R., Pasquinelli, M. A., & King, M. W. (2017). Integrating Experiments and MD Simulations to Determine Degradation of Poly-4-Hydroxybutyrate (P4HB) For Surgical Suture Applications. Proceedings of the Technical Medical Textiles Conference. Presented at the Stuggart, Germany. Stuggart, Germany.

Caydamli, Y., Yildirim, E., Shen, J., Fang, X., Pasquinelli, M. A., Spontak, R. J., & Tonelli, A. E. (2017). Nanoscale considerations responsible for diverse macroscopic phase behavior in monosubstituted isobutyl-POSS/poly(ethylene oxide) blends. SOFT MATTER, 13(46), 8672–8677. https://doi.org/10.1039/c7sm01788j

Chirag, G., Melissa, P., & Martin, K. (2016). Combined experimental and computational study of process-property relationships for bioabsorbable polymers. Front. Bioeng. Biotechnol., 4. https://doi.org/10.3389/conf.fbioe.2016.01.02680

Zane, C., Pasquinelli, M., Vinueza, N., Chen, Y., Hinks, D., Zhang, N., … Tonelli, A. (2016). Flame retardants: New approaches to reduce exposure. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 252.

Zhu, J., Yildirim, E., Aly, K., Shen, J., Chen, C., Lu, Y., … Zhang, X. (2016). Hierarchical multi-component nanofiber separators for lithium polysulfide capture in lithium-sulfur batteries: an experimental and molecular modeling study. JOURNAL OF MATERIALS CHEMISTRY A, 4(35), 13572–13581. https://doi.org/10.1039/c6ta04577d

Hanson, B., Hofmann, J., & Pasquinelli, M. A. (2016). Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations. ACS APPLIED MATERIALS & INTERFACES, 8(21), 13583–13589. https://doi.org/10.1021/acsami.6b01851

Tallury, S. S., Pourdeyhimi, B., Pasquinelli, M. A., & Spontak, R. J. (2016). Macromol. Rapid Commun. 22/2016. Macromolecular Rapid Communications, 37(22), 1785–1785. https://doi.org/10.1002/marc.201670085

Pasquinelli, M. A., & Yingling, Y. G. (2016). Molecular Dynamics Simulations of Nano-biomaterials. Encyclopedia of Nanotechnology, pp. 2260–2269. https://doi.org/10.1007/978-94-017-9780-1_402

Deshmukh, S. A., Hanson, B. J., Jiang, Q., & Pasquinelli, M. A. (2016). Perspectives on the Use of Molecular Dynamics Simulations to Characterize Filler-Matrix Adhesion and Nanocomposite Mechanical Properties. Interface/Interphase in Polymer Nanocomposites, 379–411.

Tallury, S. S., Pourdeyhimi, B., Pasquinelli, M. A., & Spontak, R. J. (2016). Physical Microfabrication of Shape-Memory Polymer Systems via Bicomponent Fiber Spinning. MACROMOLECULAR RAPID COMMUNICATIONS, 37(22), 1837–1843. https://doi.org/10.1002/marc.201600235

Yildirim, E., Abolins, B., Detwiler, A., Cleven, C., Freeman, H., El Shafei, A., & Pasquinelli, M. (2016). Role of chemical structure on the alkaline hydrolysis of industrially-relevant copolyester model compounds. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 252.

Yildirim, E., Dakshinamoorthy, D., Peretic, M. J., Pasquinelli, M. A., & Mathers, R. T. (2016). Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations. MACROMOLECULES, 49(20), 7868–7876. https://doi.org/10.1021/acs.macromol.6b01452

Zhang, N., Shen, J., Pasquinelli, M. A., Hinks, D., & Tonelli, A. E. (2015). Design of Safer Flame Retardant Textiles through Inclusion Complex Formation with Cyclodextrins. Proceedings of the Asian Textiles Conference 13. Presented at the Geelong, Australia. Geelong, Australia.

Zhang, N., Shen, J., Pasquinelli, M. A., Hinks, D., & Tonelli, A. E. (2015). Formation and characterization of an inclusion complex of triphenyl phosphate and β-cyclodextrin and its use as a flame retardant for polyethylene terephthalate. Polymer Degradation and Stability, 120, 244–250. https://doi.org/10.1016/j.polymdegradstab.2015.07.014

Pasquinelli, M. A., Jiang, Q., & Moo-Young, J. (2015). Interfacial Characteristics of Polymer Nanocomposites via Molecular Dynamics Simulations. Texcomp-12 International Conference Proceedings. Presented at the Raleigh, NC. Raleigh, NC.

Pasquinelli, M. A., Tallury, S. S., Pordeyhimi, B., & Spontak, R. J. (2015). Molecular design of shape-memory polymer fibers that are thermally responsive. Fiber Society 2015 Fall Meeting and Technical Conference - Fibers: Where Tradition Meets Innovation. Retrieved from http://www.scopus.com/inward/record.url?eid=2-s2.0-84970005825&partnerID=MN8TOARS

Hanson, B., Ray, J., & Pasquinelli, M. (2015). Molecular dynamics study on the influence of copolyeseter composition on adhesion with soda-lime glass. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 249.

Tallury, S. S., Pasquinelli, M. A., Spontak, R. J., & Pourdeyhimi, B. A. (2015, September). Multicomponent fibers capable of thermally induced shape recovery and the making thereof.

Cheema, H., Yildrim, E., Arangdad, K., Burk, C., Cleven, C., Detwiler, A., … El-Shafei, A. (2015). Photo-aging of modified PET-based model compounds. Fiber Society 2015 Fall Meeting and Technical Conference - Fibers: Where Tradition Meets Innovation. Retrieved from http://www.scopus.com/inward/record.url?eid=2-s2.0-84970005964&partnerID=MN8TOARS

Magenau, A. J. D., Richards, J. A., Pasquinelli, M. A., Savin, D. A., & Mathers, R. T. (2015). Systematic Insights from Medicinal Chemistry To Discern the Nature of Polymer Hydrophobicity. MACROMOLECULES, 48(19), 7230–7236. https://doi.org/10.1021/acs.macromol.5b01758

Tallury, S. S., Mineart, K. P., Woloszczuk, S., Williams, D. N., Thompson, R. B., Pasquinelli, M. A., … Spontak, R. J. (2014). Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development. JOURNAL OF CHEMICAL PHYSICS, 141(12). https://doi.org/10.1063/1.4896612

Tallury, S. S., Mineart, K. P., Woloszczuk, S., Williams, D. N., Thompson, R. B., Pasquinelli, M. A., … Spontak, R. J. (2014). Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development. AIP.

Tallury, S. S., Mineart, K. P., Woloszczuk, S., Williams, D. N., Thompson, R. B., Pasquinelli, M. A., … Spontak, R. J. (2014, October 28). Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development (vol 141, 121103, 2014). JOURNAL OF CHEMICAL PHYSICS, Vol. 141. https://doi.org/10.1063/1.4898353

Liu, J., Moo-Young, J., McInnis, M., Pasquinelli, M. A., & Zhai, L. (2014). Conjugated Polymer Assemblies on Carbon Nanotubes. MACROMOLECULES, 47(2), 705–712. https://doi.org/10.1021/ma401609q

Tallury, S. S., Spontak, R. J., & Pasquinelli, M. A. (2014). Dissipative particle dynamics of triblock copolymer melts: A midblock conformational study at moderate segregation. JOURNAL OF CHEMICAL PHYSICS, 141(24). https://doi.org/10.1063/1.4904388

Chen, J., Fiber, University, N. C. S., Raleigh, USA., Hanson, B. J., & Pasquinelli, M. A. (2014). Molecular Dynamics Simulations for Predicting Surface Wetting. AIMS Materials Science, 1(2), 121–131. https://doi.org/10.3934/matersci.2014.2.121

Chen, J., Fiber, University, N. C. S., Raleigh, USA., Hanson, B. J., & Pasquinelli, M. A. (2014). Molecular Dynamics Simulations for Predicting Surface Wetting. AIMS Materials Science, 1(2), 121–131. https://doi.org/10.3934/matersci.2014.1.121

Quddus, M. A. A. R., Rojas, O. J., & Pasquinelli, M. A. (2014). Molecular Dynamics Simulations of the Adhesion of a Thin Annealed Film of Oleic Acid onto Crystalline Cellulose. BIOMACROMOLECULES, 15(4), 1476–1483. https://doi.org/10.1021/bm500088c

Jiang, Q., Tallury, S. S., Qiu, Y., & Pasquinelli, M. A. (2014). Molecular dynamics simulations of the effect of the volume fraction on unidirectional polyimide-carbon nanotube nanocomposites. CARBON, 67, 440–448. https://doi.org/10.1016/j.carbon.2013.10.016

Tallury, S. S., Mineart, K. P., Woloszczuk, S., Williams, D. N., Thompson, R. B., Pasquinelli, M. A., … Spontak, R. J. (2014). Publisher's Note:“Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development”[J. Chem. Phys. 141, 121103 (2014)]. The Journal of Chemical Physics, 141(16), 169901.

Gurarslan, A., Pasquinelli, M. A., & Tonelli, A. E. (2013). Combined experimental and simulation approach to tailor the microstructures of polymer materials through inclusion complex formation and subsequent release. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 245.

Spontak, R. J., Tallury, S. S., Ghosh, T. K., Pasquinelli, M. A., & Pourdeyhimi, B. (2013). Thermoplastic elastomer systems for stimulated shape change: From electrical actuation to thermal recovery. International Symposium on Fibers Interfacing the World. Retrieved from http://www.scopus.com/inward/record.url?eid=2-s2.0-84969786883&partnerID=MN8TOARS

Gurarslan, A., Pasquinelli, M. A., & Tonelli, A. E. (2012). COMPARATIVE THREADING OF GUEST POLYMERS BY HOST CYCLODEXTRINS: MODELING AND EXPERIMENTAL OBSERVATIONS. Polymer Preprints, 53(1), 406.

Jiang, Q., Tallury, S., & Pasquinelli, M. (2012). Carbon Nanotube and Polyimide Interactions: A Molecular Dynamics Study. Polymer Preprints, 53(2), 71.

Tallury, S. S., Pasquinelli, M. A., & Spontak, R. J. (2012). Characteristics of interfaces in ABA triblock copolymer/homopolymer systems from simulations and theory. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244.

Liu, X., He, F., Salas, C., Pasquinelli, M. A., Genzer, J., & Rojas, O. J. (2012). Experimental and Computational Study of the Effect of Alcohols on the Solution and Adsorption Properties of a Nonionic Symmetric Triblock Copolymer. The Journal of Physical Chemistry B, 116(4), 1289–1298. https://doi.org/10.1021/jp207190c

Chang, D. T., Goldsmith, M.-R., Tornero-Velez, R., Tan, Y.-M., Grulke, C. M., Chen, L.-J., … Dary, C. C. (2012). In silico strategies for modeling stereoselective metabolism of pyrethroids. In ACS Symposium Series (Vol. 1099, pp. 245–269). https://doi.org/10.1021/bk-2012-1099.ch016

Liu, H., Li, Y., Krause, W. E., Pasquinelli, M. A., & Rojas, O. J. (2012). Mesoscopic Simulations of the Phase Behavior of Aqueous EO19PO29EO19 Solutions Confined and Sheared by Hydrophobic and Hydrophilic Surfaces. ACS APPLIED MATERIALS & INTERFACES, 4(1), 87–95. https://doi.org/10.1021/am200917h

Pasquinelli, M. A., & Yingling, Y. G. (2012). Molecular Dynamics Simulations of Nano-Bio Materials. In Encyclopedia of Nanotechnology (pp. 1454–1463). Springer, Dordrecht.

Tallury, S. S., Smyth, M. B., Cakmak, E., & Pasquinelli, M. A. (2012). Molecular dynamics simulations of interactions between polyanilines in their inclusion complexes with β-cyclodextrins. Journal of Physical Chemistry B, 116(7), 2023–2030. https://doi.org/10.1021/jp206745q

Quddus, M. A. A. R., Rojas, O. J., & Pasquinelli, M. A. (2012). Molecular dynamics simulations of the thermal stability of crystalline cellulose surfaces coated with oleic acid. In ACS Symposium Series (Vol. 1107, pp. 191–208). https://doi.org/10.1021/bk-2012-1107.ch010

Quddus, M. A. A. R., Rojas, O. J., & Pasquinelli, M. A. (2012). Molecular dynamics simulations of the thermal stability of oleic acid films on a crystalline cellulose surface. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 243.

Pasquinelli, M. A., He, F., Liu, H., & Rojas, O. J. (2012). Multiscale simulations of the adsorption of aqueous PEOnPPOmPEOn triblock copolymers onto hydrophobic and hydrophilic polymer surfaces. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244.

Liu, H., Li, Y., Krause, W. E., Rojas, O. J., & Pasquinelli, M. A. (2012). The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces. JOURNAL OF PHYSICAL CHEMISTRY B, 116(5), 1570–1578. https://doi.org/10.1021/jp209024r

Liu, H., Li, Y., Krause, W. E., Rojas, O. J., & Pasquinelli, M. A. (2012). The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces. The Journal of Physical Chemistry B, 116(8), 2633–2633. https://doi.org/10.1021/jp301233x

Thakur, S., & Pasquinelli, M. A. (2011). Adapting Visual-Analytical Tools for the Exploration of Structural and Dynamical Features of Polymer Conformations. MACROMOLECULAR THEORY AND SIMULATIONS, 20(4), 286–298. https://doi.org/10.1002/mats.201000086

Pasquinelli, M. A., & Joines, J. (2011). Integrating computing into thermodynamics: Lessons learned. ASEE Annual Conference and Exposition, Conference Proceedings. Retrieved from http://www.scopus.com/inward/record.url?eid=2-s2.0-80051873747&partnerID=MN8TOARS

Quddus, M., Pasquinelli, M., & Rojas, O. J. (2011). MD study of adhesion on crystalline cellulose. TAPPI International Conference on Nanotechnology for Renewable Materials 2011, 722–745. Retrieved from http://www.scopus.com/inward/record.url?eid=2-s2.0-84859597741&partnerID=MN8TOARS

Tallury, S. S., & Pasquinelli, M. A. (2011). MODELING THE INTERFACIAL PHENOMENA OF POLYMER-SWCNT INTERACTIONS VIA MOLECULAR DYNAMICS SIMULATIONS. Polymer Preprints, 52(1), 303.

Liu, H., Li, Y., Krause, W. E., Pasquinelli, M. A., & Rojas, O. J. (2011). Mesoscopic simulations of the phase behavior of aqueous EO19PO29EO19 solutions confined and sheared by hydrophobic and hydrophilic surfaces. ACS Applied Materials & Interfaces, 4(1), 87–95.

Vasanthan, N., White, J. L., Gyanwali, G., Shin, I. D., Majikes, J., Pasquinelli, M. A., & Tonelli, A. E. (2011). Unexpected Results from the Comparison of Solid-State Conformations and C-13 NMR Spectra of Poly (trimethylene terephthalate) and Its Model Compounds. MACROMOLECULES, 44(17), 7050–7055. https://doi.org/10.1021/ma201305e

Pasquinelli, M., & Tallury, S. (2010). A Systematic Study of Noncovalent Interactions Between Polymers and Carbon Nanotubes via Molecular Dynamics Simulations. APS Meeting Abstracts.

Tallury, S. S., & Pasquinelli, M. A. (2010). Effect of aliphatic segment length on nylon-SWCNT interactions via molecular dynamics simulations. Polymer Preprints, 51(1), 207.

Quddus, M. A., Rojas, O. J., & Pasquinelli, M. A. (2010). Effect of cellulose surface orientation on contaminant adhesion studied by molecular dynamics simulation. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 239.

Thakur, S., Tallury, S., & Pasquinelli, M. A. (2010). Exploration of polymer conformational similarities in polymer-carbon nanotube interfaces. Proceedings of the IEEE SoutheastCon 2010 (SoutheastCon), 320–323. https://doi.org/10.1109/secon.2010.5453860

Tallury, S. S., & Pasquinelli, M. A. (2010). Molecular Dynamics Simulations of Flexible Polymer Chains Wrapping Single-Walled Carbon Nanotubes. JOURNAL OF PHYSICAL CHEMISTRY B, 114(12), 4122–4129. https://doi.org/10.1021/jp908001d

Tallury, S. S., & Pasquinelli, M. A. (2010). Molecular Dynamics Simulations of Polymers with Stiff Backbones Interacting with Single-Walled Carbon Nanotubes. JOURNAL OF PHYSICAL CHEMISTRY B, 114(29), 9349–9355. https://doi.org/10.1021/jp101191j

Pasquinelli, M. A., & Thakur, S. A. (2010, August). Visual-Analytical Exploration of the Microstructure of Polymer-Based Nanomaterials.

Thakur, S., & Rhyne, T.-M. (2009). Data vases: 2d and 3d plots for visualizing multiple time series. International Symposium on Visual Computing, 929–938.

Pasquinelli, M. A., & Tallury, S. S. (2009). Molecular dynamics simulations of nanocomposites comprised of single-walled carbon nanotubes in various polymer environments. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 237.

Pasquinelli, M. A., & Tallury, S. S. (2009). Molecular simulations of the interfacial characteristics of polymer nanocomposites. IMETI 2009 - 2nd International Multi-Conference on Engineering and Technological Innovation, Proceedings, 1. Retrieved from http://www.scopus.com/inward/record.url?eid=2-s2.0-84898414800&partnerID=MN8TOARS

Thakur, S., Tallury, S., Pasquinelli, M. A., & Rhyne, T.-M. (2009). Visualization of the molecular dynamics of polymers and carbon nanotubes. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (pp. 129–139). https://doi.org/10.1007/978-3-642-10520-3_12

Rabinowitz, J. R., Goldsmith, M.-R., Little, S. B., & Pasquinelli, M. A. (2008). Computational molecular modeling for evaluating the toxicity of environmental chemicals: Prioritizing bioassay requirements. ENVIRONMENTAL HEALTH PERSPECTIVES, 116(5), 573–577. https://doi.org/10.1289/ehp.11077

Joines, J. A., & Pasquinelli, M. A. (2008). Using student owned computing and tablet PCs to teach engineering problem solving using Excel and VBA to Textile Students. Proceedings of the Textiles Futures Conference.

Liu, H., Krause, W. E., Hinestroza, J. P., Pasquinelli, M. A., & Rojas, O. J. (2007). CELL 68-Molecular dynamics simulation during shear in fiber processing. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 233, 744–744.

Zoellner, A., Pasquinelli, M. A., Bernhardt, R., & Beratan, D. N. (2007). Protein phosphorylation and intermolecular electron transfer: A joint experimental and computational study of a hormone biosynthesis pathway. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 129(14), 4206–4216. https://doi.org/10.1021/ja064803j

Perry, J. L., Goldsmith, M. R., Williams, T. R., Radick, K., Christenson, T., Gorham, J., … al. (2006). Binding of warfarin influences the acid-base equilibrium of H242 in sudlow site I of human serum albumin. PHOTOCHEMISTRY AND PHOTOBIOLOGY, 82(5), 1365–1369. https://doi.org/10.1562/2006-02-23-RA-811

Yaron, D., Pasquinelli, M., & Liu, L. A. (2003). Modeling the consequences of disorder on the photophysics of conjugated polymers: Do excitons and charges see the same disorder? ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 226, U290–U291.

Pasquinelli, M. A., & Yaron, D. (2003). Quantum chemical investigation of biexcitons in conjugated polymers. JOURNAL OF CHEMICAL PHYSICS, 118(17), 8082–8092. https://doi.org/10.1063/1.1565100

Pasquinelli, M. A., & Beratan, D. N. (2003). Theoretical studies of the effects of phosphorylation on protein electron transfer chains. BIOPHYSICAL JOURNAL, 84(2), 149A–150A.

Pasquinelli, M. A. (2002). An Effective Particle Approach to the Photophysics of Conjugated Polymers. Ph. D. Thesis, Carnegie Mellon University.

Pasquinelli, M., & Yaron, D. (2001). Understanding Exciton Motion in Disordered Conjugated Polymers via Energy Landscapes Derived from Quantum Chemistry. APS March Meeting Abstracts.

Pasquinelli, M. A., & Yaron, D. (1999, May). Energy landscapes for effective particles in conjugated polymers. SYNTHETIC METALS, Vol. 101, pp. 518–519. https://doi.org/10.1016/S0379-6779(98)01424-6

Rabinowitz, J. R., Goldsmith, M.-R., Little, S. B., & Pasquinelli, M. A. Environmental health perspectives Volume: 116 ISSN: 0091-6765 ISO Abbreviation: Environ. Health Perspect. Publication Date: 2008 May. Detail:

Vaid, R., Pasquinelli, M. A., & King, M. W. Integrating Experiments and Molecular Dynamics Simulations to Understand the Degradation Mechanisms of Bioresorbable Fibers.

PASQUINELLI, M. A., & TALLURY, S. S. Molecular simulations of the interfacial characteristics of polymer nanocomposites.

Tallury, S. S., Pasquinelli, M. A., Pourdeyhimi, B., Spontak, R. J., & Basu, S. Quasistatic and Continuous Dynamic Mechanical Behavior of Bicomponent Fibers.

Pasquinelli, M. A., Little, S., Laws, S., & Rabinowitz, J. Virtual Screening for Endocrine Disrupting Compounds. Target, 1(2), 3.