Melissa Pasquinelli
molecular modeling, molecular dynamics simulations, computational chemistry, quantum chemistry, density functional theory, polymer, fiber, soft matter, visual analytics
Works (106)
Updated: December 15th, 2024 23:05
2024 article
Understanding the formation of insoluble gel particles during cellulose diacetate production
Park, S., Rahmani, F., Treasure, T., Lee, J., Tiller, P., Pasquinelli, M. A., … Park, S. (2024, February 17). CELLULOSE, Vol. 2.
author keywords: Cellulose; Cellulose diacetate production; Insoluble gel particles; Processing of cellulose diacetate; Carbohydrate composition
Sources: ORCID, Web Of Science, NC State University Libraries
Added: March 1, 2024
2022 article
Microplastic and Nanoplastic Pollution: Characterization, Transport, Fate, and Remediation Strategies
Zhang, W., Pasquinelli, M., & Li, Y. (2022, January). FRONTIERS OF ENVIRONMENTAL SCIENCE & ENGINEERING, Vol. 16.
open access via link.springer.com (publisher PDF)
Sources: Web Of Science, NC State University Libraries
Added: January 18, 2022
2022 journal article
Molecular Insights into the Interfacial Properties of Cellulose Surfaces with Varying Types of Ionic Liquid Epoxies
ACS APPLIED POLYMER MATERIALS, 4(5), 3734–3742.
author keywords: ionic liquid epoxy; cellulose nanocrystalline; molecular dynamics simulation; interfacial properties; adhesive
Sources: ORCID, Web Of Science, NC State University Libraries
Added: May 4, 2022
2022 journal article
Molecular Modeling Study of the Genotoxicity of the Sudan I and Sudan II Azo Dyes and Their Metabolites
FRONTIERS IN CHEMISTRY, 10.
author keywords: azo dyes; Sudan I; Sudan II; molecular dynamics simulations; DNA adducts; DNA damage; genotoxicity
TL;DR:
The results suggest that all four adducts cause significant perturbations to the DNA helical conformation and structure; thus, it can be inferred that DNA repair and replication processes would be significantly impacted.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: July 18, 2022
2022 article
Multiscale Constitutive Modeling of the Mechanical Properties of Polypropylene Fibers from Molecular Simulation Data
Sattor, A. K., Pervaje, A. K., Pasquinelli, M. A., Khan, S. A., & Santiso, E. E. (2022, January 19). MACROMOLECULES, Vol. 55.
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: January 20, 2022
2022 journal article
Temporal evolution of the behavior of absorbed moisture in a damaged polymer-quartz composite: A molecular dynamics study
COMPUTATIONAL MATERIALS SCIENCE, 214.
author keywords: Composites; Fiber -matrix interface; Moisture; Debonding; Molecular dynamics
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: October 11, 2022
2021 journal article
Ammonia Sensing Performance of Polyaniline-Coated Polyamide 6 Nanofibers
ACS OMEGA, 6(13), 8950–8957.
TL;DR:
Direct calculations with molecular dynamics simulations were done to understand how ammonia molecules interact with HCl-doped PANI chains, thus providing insights into the molecular-level details of the ammonia sensing performances of this system.
(via Semantic Scholar)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: March 23, 2021
2021 article
Cyclization kinetics of gel-spun polyacrylonitrile/aldaric-acid sugars using the isoconversional approach
Banerjee, D., Dedmon, H., Rahmani, F., Pasquinelli, M., & Ford, E. (2021, October 23). JOURNAL OF APPLIED POLYMER SCIENCE, Vol. 10.
Contributors: D. Banerjee n , H. Dedmon n, F. Rahmani n, n & E. Ford n
author keywords: differential scanning calorimetry; extrusion; fibers; kinetics; thermal properties
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: November 1, 2021
2021 journal article
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.
author keywords: poly(vinylidene fluoride); ionic liquid; 1-ethyl-3-methylimidazolium thiocyanate; membrane; nanoconfinement; molecular dynamics simulation; SILM; CO2/CH4 separation
TL;DR:
Molecular insights into the nanoconfinement-driven mechanisms in polymer/IL membranes provide a framework for a better molecular design of such membranes for critical gas separation and CO2 capture applications.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: September 9, 2021
2021 journal article
Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations
SOFT MATTER, 17(10), 2942–2956.
TL;DR:
A clear atomistic scale picture is aimed of the interactions which drive the dielectric signature variations necessary for tracking damage in a composite epoxy matrix.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: February 18, 2021
2021 article
Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations (vol 17, pg 2942, 2021)
Guha, R. D., Idolor, O., Berkowitz, K., Pasquinelli, M., & Grace, L. R. (2021, May 28). SOFT MATTER, Vol. 5.
TL;DR:
The results obtained imply that the polyene-like structure dominates in the liquid phase while in the solid phase the polymethine-like structures are more likely to be affected by the temperature.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: June 10, 2021
2021 journal article
Hydrolytic Degradation of Polylactic Acid Fibers as a Function of pH and Exposure Time
MOLECULES, 26(24).
author keywords: polylactic acid; hydrolytic degradation; bioresorbable polymers; ReaxFF; pH; sustainable materials; fibers
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: December 15, 2021
2021 journal article
Process-Property Relationships for Melt-Spun Poly(lactic acid) Yarn
ACS OMEGA, 6(24), 15920–15928.
TL;DR:
Understanding is increased on how different process parameters can be utilized to achieve the desired properties of the as-spun and drawn PLA yarn while controlling process-induced premature degradation.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: June 10, 2021
2020 journal article
Interfacial characteristics of carbon nanotube-polyimide nanocomposite by molecular dynamics simulation
Nanotechnology Reviews.
author keywords: carbon nanotubes (CNTs); polyimide (PI) polymer; molecular dynamics simulation
Source: ORCID
Added: April 16, 2020
2020 journal article
Network topology and stability of homologous multiblock copolymer physical gels
The Journal of Chemical Physics.
TL;DR:
The slip-tube network model is used to extract the contributions arising from network crosslinks and chain entanglements and dynamic rheology provides additional insight into the characteristics and thermal stability of the molecular networks.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Source: ORCID
Added: October 1, 2020
2020 journal article
Solution size variation of linear and dendritic bis-MPA analogs using DOSY-H-1 NMR
POLYMER CHEMISTRY, 12(10), 1507–1517.
TL;DR:
For this investigation, analogous dendritic and linear bis-MPA polyesters as well as poly(caprolactone) (PCL) were analyzed using size-measuring techniques including gel permeation chromatography (GPC) and diffusion ordered spectroscopy-nuclear magnetic resonance (DOSY-1H NMR).
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: ORCID, Web Of Science, NC State University Libraries
Added: January 7, 2021
2020 journal article
Synthesis and Characterization of a Leucine-Based Block Co-Polypeptide: The Effect of the Leucine Zipper on Self-Assembly
Biomacromolecules, 21(6), 2463–2472.
MeSH headings : Amino Acid Sequence; Leucine; Leucine Zippers; Models, Molecular; Peptides
TL;DR:
It is hypothesized that the specific interaction afforded by the leucine zipper dominates the thermodynamics of self-assembly through the side-by-side ordering of α-helices, which drives vesicle formation in a polymer with only 6 wt % hydrophobic content.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
Source: ORCID
Added: May 8, 2020
2020 journal article
X-ray photoelectron spectroscopy study on the photodegradation of copolyester model compounds
JOURNAL OF APPLIED POLYMER SCIENCE, 138(2).
Contributors: K. Arangdad n, E. Yildirim n, A. Detwiler*, C. Cleven*, C. Burk*, R. Shamey n , n , H. Freeman n, A. El-Shafei n
author keywords: ageing; degradation; theory and modeling
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 10, 2020
2019 chapter
Bioresorbable Polymers for Surgical Suture Applications
In Encyclopedia of Renewable and Sustainable Materials.
Source: ORCID
Added: April 16, 2020
2019 journal article
Improved Eco-Friendliness of a Common Flame Retardant through Inclusion Complexation with Cyclodextrins
ACS Applied Polymer Materials, 1(10), 2768–2777.
author keywords: flame retardant (FR); triphenyl phosphate (TPP); cyclodextrin (CD); inclusion complex (IC); molecular modeling
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: ORCID
Added: October 4, 2019
2019 journal article
Influence of UV stabilizers on the weathering of PETG and PCTT films
JOURNAL OF APPLIED POLYMER SCIENCE, 136(47).
Contributors: K. Arangdad n, E. Yildirim n, A. Detwiler*, C. Cleven*, C. Burk*, R. Shamey n , n , H. Freeman n, A. El-Shafei n
author keywords: cyclic voltammetry; DFT calculation; gel permeation chromatography; Fourier transform infrared spectroscopy; photodegradation; UV stabilizers; X-ray photoelectron spectroscopy
Sources: Web Of Science, NC State University Libraries, ORCID
Added: August 5, 2019
2019 journal article
Physical Characterization of Inclusion Complexes of Triphenyl Phosphate and Cyclodextrins in Solution
The Journal of Physical Chemistry B, 124(2), 404–412.
TL;DR:
Because TPP forms stable ICs with β- and γ-CDs both in the solid state and in solution suggests that complexation could be a safer alternative than applying TPP directly to a substrate, and thatcomplexation with CDs also opens up new processing methods to create flame retardant fabrics and foams with TPP.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Source: ORCID
Added: January 8, 2020
2019 journal article
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.
Source: ORCID
Added: May 15, 2019
2018 journal article
Communication: Molecular-level description of constrained chain topologies in multiblock copolymer gel networks
JOURNAL OF CHEMICAL PHYSICS, 148(23).
TL;DR:
Network characteristics in physical gels composed of solvated block copolymers varying in molecular design are examined here by dynamic rheology and computer simulations to discern the dependence of equilibrium network metrics on both N and f.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2018 journal article
Microphase-Separated Morphologies and Molecular Network Topologies in Multiblock Copolymer Gels
Macromolecules, 51(14), 5173–5181.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: ORCID, Crossref, NC State University Libraries
Added: December 6, 2018
2018 journal article
Photodegradation of copolyester films: A mechanistic study
Journal of Applied Polymer Science, 136(10), 47148.
Contributors: K. Arangdad n, A. Detwiler*, C. Cleven*, C. Burk*, R. Shamey n , n , H. Freeman n, A. El-Shafei n
author keywords: conformation; copolyesters; chain scission; diol; Norrish Type I; Norrish Type II; photodegradation
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: ORCID, Crossref, NC State University Libraries
Added: December 6, 2018
2018 journal article
Thermoplastic Elastomer Systems Containing Carbon Nanofibers as Soft Piezoresistive Sensors
ACS OMEGA, 3(10), 12648–12657.
TL;DR:
This study investigates the morphological, mechanical, electrical, and electromechanical properties of CPNs generated from thermoplastic elastomer (TPE) triblock copolymer systems containing vapor-grown carbon nanofiber (CNF).
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: November 26, 2018
2017 journal article
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.
author keywords: thermoplastic elastomer; physical gel; block copolymer; self-assembly; TPEG
TL;DR:
This work performs Monte Carlo and dissipative particle dynamics simulations to investigate the phase behavior and network characteristics of triblock copolymers, finding the existence of a truncated octahedral morphology that resembles the atomic arrangement of various inorganic species.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, NC State University Libraries
Added: August 6, 2018
2017 conference paper
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.
Event: at Stuggart, Germany
Source: ORCID
Added: December 6, 2018
2017 journal article
Nanoscale considerations responsible for diverse macroscopic phase behavior in monosubstituted isobutyl-POSS/poly(ethylene oxide) blends
SOFT MATTER, 13(46), 8672–8677.
TL;DR:
This work investigates the phase behavior of nanocomposites composed of poly(ethylene oxide) (PEO) and monosubstituted isobutyl POSS (iPOSS) modified with different functional moieties and establishes the molecular-level origin for these observed differences in phase behavior.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2016 journal article
Combined experimental and computational study of process-property relationships for bioabsorbable polymers
Front. Bioeng. Biotechnol., 4.
Source: ORCID
Added: December 6, 2018
2016 conference paper
Flame retardants: New approaches to reduce exposure
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 252.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2016 journal article
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.
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2016 journal article
Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations
ACS APPLIED MATERIALS & INTERFACES, 8(21), 13583–13589.
Contributors: B. Hanson n, J. Hofmann* & n
author keywords: adhesion; temperature effects; copolyester; soda-lime glass; molecular dynamics
TL;DR:
By calculating properties such as adhesion energies and contact angles, these results provide insights into how the polymer-glass interaction is impacted by the polymer composition, temperature, and other factors such as the presence of free volume or pi stacking.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2016 journal article
Macromol. Rapid Commun. 22/2016
Macromolecular Rapid Communications, 37(22), 1785–1785.
Sources: ORCID, Crossref, NC State University Libraries
Added: December 6, 2018
2016 article
Molecular Dynamics Simulations of Nano-biomaterials
Encyclopedia of Nanotechnology, pp. 2260–2269.
Source: ORCID
Added: December 6, 2018
2016 journal article
Perspectives on the Use of Molecular Dynamics Simulations to Characterize Filler-Matrix Adhesion and Nanocomposite Mechanical Properties
Interface/Interphase in Polymer Nanocomposites, 379–411.
Source: ORCID
Added: December 6, 2018
2016 journal article
Physical Microfabrication of Shape-Memory Polymer Systems via Bicomponent Fiber Spinning
MACROMOLECULAR RAPID COMMUNICATIONS, 37(22), 1837–1843.
Contributors: S. Tallury n, B. Pourdeyhimi n , n & R. Spontak n
author keywords: bicomponent fibers; cold-draw; core-shell fibers; shape-memory polymers; thermoplastic elastomers
TL;DR:
This work investigates the effects of fiber composition and cross-sectional geometry on both conventional and cold-draw shape memory, and reports surprisingly high levels of strain fixity and recovery that generally improve upon strain cycling.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2016 conference paper
Role of chemical structure on the alkaline hydrolysis of industrially-relevant copolyester model compounds
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 252.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2016 journal article
Synthetic Design of Polyester Electrolytes Guided by Hydrophobicity Calculations
MACROMOLECULES, 49(20), 7868–7876.
Contributors: E. Yildirim n, D. Dakshinamoorthy*, M. Peretic*, n & R. Mathers *
UN Sustainable Development Goal Categories
11. Sustainable Cities and Communities
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2015 conference paper
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.
Event: at Geelong, Australia
Source: ORCID
Added: December 6, 2018
2015 journal article
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.
Contributors: N. Zhang n , J. Shen n , n , D. Hinks n & A. Tonelli n
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: NC State University Libraries, ORCID, NC State University Libraries
Added: August 6, 2018
2015 conference paper
Interfacial Characteristics of Polymer Nanocomposites via Molecular Dynamics Simulations
Texcomp-12 International Conference Proceedings. Presented at the Raleigh, NC. Raleigh, NC.
Event: at Raleigh, NC
Source: ORCID
Added: December 6, 2018
2015 conference paper
Molecular design of shape-memory polymer fibers that are thermally responsive
Fiber Society 2015 Fall Meeting and Technical Conference - Fibers: Where Tradition Meets Innovation. http://www.scopus.com/inward/record.url?eid=2-s2.0-84970005825&partnerID=MN8TOARS
Source: ORCID
Added: December 6, 2018
2015 conference paper
Molecular dynamics study on the influence of copolyeseter composition on adhesion with soda-lime glass
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 249.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2015 article
Multicomponent fibers capable of thermally induced shape recovery and the making thereof
Tallury, S. S., Pasquinelli, M. A., Spontak, R. J., & Pourdeyhimi, B. A. (2015, September).
Source: ORCID
Added: December 6, 2018
2015 conference paper
Photo-aging of modified PET-based model compounds
Fiber Society 2015 Fall Meeting and Technical Conference - Fibers: Where Tradition Meets Innovation. http://www.scopus.com/inward/record.url?eid=2-s2.0-84970005964&partnerID=MN8TOARS
Source: ORCID
Added: December 6, 2018
2015 journal article
Systematic Insights from Medicinal Chemistry To Discern the Nature of Polymer Hydrophobicity
MACROMOLECULES, 48(19), 7230–7236.
Contributors: A. Magenau *, J. Richards*, n , D. Savin * & R. Mathers *
TL;DR:
It is envisioned that LogPoct, analogous to what is used in drug design, could provide a rational methodology to translate molecular structures of monomers and oligomers into quantifiable hydrophobicity values for polymers.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2014 journal article
Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development
JOURNAL OF CHEMICAL PHYSICS, 141(12).
Contributors: S. Tallury n, K. Mineart n, S. Woloszczuk *, D. Williams n, R. Thompson *, n , M. Banaszak *, R. Spontak n
TL;DR:
This study uses several theoretical formalisms and simulation methods to examine the molecular-level characteristics accompanying this transformation, and shows that reported macroscopic-level transitions correspond to the onset of an equilibrium network.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2014 article
Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development
AIP.
Source: ORCID
Added: December 6, 2018
2014 article
Communication: Molecular-level insights into asymmetric triblock copolymers: Network and phase development (vol 141, 121103, 2014)
Tallury, S. S., Mineart, K. P., Woloszczuk, S., Williams, D. N., Thompson, R. B., Pasquinelli, M. A., … Spontak, R. J. (2014, October 28). JOURNAL OF CHEMICAL PHYSICS, Vol. 141.
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2014 journal article
Conjugated Polymer Assemblies on Carbon Nanotubes
MACROMOLECULES, 47(2), 705–712.
Contributors: J. Liu *, J. Moo-Young n, M. McInnis*, n & L. Zhai *
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2014 journal article
Dissipative particle dynamics of triblock copolymer melts: A midblock conformational study at moderate segregation
JOURNAL OF CHEMICAL PHYSICS, 141(24).
TL;DR:
It is shown that midblock conformations can be sensitive to variations in chain length, molecular composition, and bead repulsion, and that a systematic investigation can be used to identify the onset of strong segregation where the presence of dangling and unsegregated fractions are minimal.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2014 journal article
Molecular Dynamics Simulations for Predicting Surface Wetting
AIMS Materials Science, 1(2), 121–131.
author keywords: contact angle; molecular dynamics simulations; wetting
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(Web of Science)
11. Sustainable Cities and Communities
(Web of Science)
Source: ORCID
Added: December 6, 2018
2014 journal article
Molecular Dynamics Simulations for Predicting Surface Wetting
AIMS Materials Science, 1(2), 121–131.
Source: ORCID
Added: December 6, 2018
2014 journal article
Molecular Dynamics Simulations of the Adhesion of a Thin Annealed Film of Oleic Acid onto Crystalline Cellulose
BIOMACROMOLECULES, 15(4), 1476–1483.
Contributors: M. Quddus, O. Rojas* & *
MeSH headings : Biocompatible Materials / chemistry; Cellulose / chemistry; Crystallization; Hydrogen Bonding; Hydrophobic and Hydrophilic Interactions; Molecular Dynamics Simulation; Oleic Acid / chemistry
TL;DR:
Oleophilicity of the cellulose planes increased with the increase in surface roughness and number of directional hydrogen bonds, and results correlate with conclusions drawn from experimental studies such as adhesion of an ink vehicle on cellulose surface.
(via Semantic Scholar)
Sources: ORCID, Web Of Science
Added: August 6, 2018
2014 journal article
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.
Source: ORCID
Added: December 6, 2018
2013 conference paper
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.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2013 journal article
Molecular dynamics simulations of the effect of the volume fraction on unidirectional polyimide-carbon nanotube nanocomposites
CARBON, 67, 440–448.
Contributors: Q. Jiang n, S. Tallury n, Y. Qiu * & n
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2013 conference paper
Thermoplastic elastomer systems for stimulated shape change: From electrical actuation to thermal recovery
International Symposium on Fibers Interfacing the World. http://www.scopus.com/inward/record.url?eid=2-s2.0-84969786883&partnerID=MN8TOARS
Source: ORCID
Added: December 6, 2018
2012 journal article
COMPARATIVE THREADING OF GUEST POLYMERS BY HOST CYCLODEXTRINS: MODELING AND EXPERIMENTAL OBSERVATIONS
Polymer Preprints, 53(1), 406.
Source: ORCID
Added: December 6, 2018
2012 journal article
Carbon Nanotube and Polyimide Interactions: A Molecular Dynamics Study
Polymer Preprints, 53(2), 71.
Source: ORCID
Added: December 6, 2018
2012 conference paper
Characteristics of interfaces in ABA triblock copolymer/homopolymer systems from simulations and theory
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 244.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2012 book
In silico strategies for modeling stereoselective metabolism of pyrethroids
In ACS Symposium Series (Vol. 1099, pp. 245–269).
Contributors: D. Chang n, M. Goldsmith n, R. Tornero-Velez n, Y. Tan n, C. Grulke n, L. Chen n, E. Ulrich n, A. Lindstrom n
Source: ORCID
Added: December 6, 2018
2012 chapter
Molecular Dynamics Simulations of Nano-Bio Materials
In Encyclopedia of Nanotechnology (pp. 1454–1463). Springer, Dordrecht.
Source: ORCID
Added: December 6, 2018
2012 journal article
Molecular dynamics simulations of interactions between polyanilines in their inclusion complexes with β-cyclodextrins
Journal of Physical Chemistry B, 116(7), 2023–2030.
Contributors: S. Tallury n, M. Smyth n, E. Cakmak n & n
TL;DR:
These simulations explain how the β-cyclodextrins can be used to shield the polyaniline from outside chemical action by analyzing the PANI/ cyclodextrin interactions from a molecular perspective.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: NC State University Libraries, ORCID, NC State University Libraries
Added: August 6, 2018
2012 book
Molecular dynamics simulations of the thermal stability of crystalline cellulose surfaces coated with oleic acid
In ACS Symposium Series (Vol. 1107, pp. 191–208).
Contributors: M. Quddus n, O. Rojas n & n
Source: ORCID
Added: December 6, 2018
2012 conference paper
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.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2012 conference paper
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.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2012 journal article
The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces
JOURNAL OF PHYSICAL CHEMISTRY B, 116(5), 1570–1578.
MeSH headings : Cellulose / chemistry; Molecular Dynamics Simulation; Polypropylenes / chemistry; Water / chemistry
TL;DR:
A new method to produce molecular models for amorphous surface layers of polypropylene and cellulose was developed, which involved the use of a "soft" confining layer comprised of a xenon crystal that compacts the polymers into a density distribution and a degree of molecular surface roughness that corresponds well to experimental values.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2012 journal article
The Soft-Confined Method for Creating Molecular Models of Amorphous Polymer Surfaces
The Journal of Physical Chemistry B, 116(8), 2633–2633.
Contributors: H. Liu, Y. Li, W. Krause*, O. Rojas & *
Sources: ORCID, Crossref
Added: December 6, 2018
2011 journal article
Adapting Visual-Analytical Tools for the Exploration of Structural and Dynamical Features of Polymer Conformations
MACROMOLECULAR THEORY AND SIMULATIONS, 20(4), 286–298.
author keywords: conformational analysis; molecular dynamics; structure-property relations; supramolecular structures; visual analytics
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2011 journal article
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.
Contributors: X. Liu n, F. He n, C. Salas n, n , J. Genzer n & O. Rojas n
MeSH headings : Adsorption; Alcohols / chemistry; Cellulose / chemistry; Computer Simulation; Hydrophobic and Hydrophilic Interactions; Micelles; Models, Molecular; Molecular Conformation; Polyethylene Glycols / chemistry; Propylene Glycols / chemistry; Rotation; Solutions; Static Electricity; Surface Tension
TL;DR:
Overall, the solution and adsorption properties of nonionic symmetric triblock copolymers in the presence of alcohols are rationalized by changes in solvency and the hydrophobic effect.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
Sources: ORCID, Crossref, NC State University Libraries
Added: December 6, 2018
2011 conference paper
Integrating computing into thermodynamics: Lessons learned
ASEE Annual Conference and Exposition, Conference Proceedings. http://www.scopus.com/inward/record.url?eid=2-s2.0-80051873747&partnerID=MN8TOARS
Source: ORCID
Added: December 6, 2018
2011 conference paper
MD study of adhesion on crystalline cellulose
TAPPI International Conference on Nanotechnology for Renewable Materials 2011, 722–745. http://www.scopus.com/inward/record.url?eid=2-s2.0-84859597741&partnerID=MN8TOARS
Source: ORCID
Added: December 6, 2018
2011 journal article
MODELING THE INTERFACIAL PHENOMENA OF POLYMER-SWCNT INTERACTIONS VIA MOLECULAR DYNAMICS SIMULATIONS
Polymer Preprints, 52(1), 303.
Source: ORCID
Added: December 6, 2018
2011 journal article
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.
author keywords: triblock nonionic polymers; pluronics; MesoDyn; lubrication; boundary layer; spherical micelles; cylindrical micelles; wormlike micelles
TL;DR:
It is indicated that aqueous triblock copolymers of poly(ethylene oxide) and poly(propylene oxide) (PPO) (Pluronics, EO(m)PO(n)EO(m)) act as a boundary lubricant for hydrophobic surfaces but not for hydphilic ones.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
6. Clean Water and Sanitation
(Web of Science; OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2011 journal article
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.
Source: ORCID
Added: December 6, 2018
2011 journal article
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.
Contributors: N. Vasanthan *, J. White *, G. Gyanwali *, I. Shin *, J. Majikes n, n , A. Tonelli n
UN Sustainable Development Goal Categories
12. Responsible Consumption and Production
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2010 conference paper
A Systematic Study of Noncovalent Interactions Between Polymers and Carbon Nanotubes via Molecular Dynamics Simulations
APS Meeting Abstracts.
Source: ORCID
Added: December 6, 2018
2010 journal article
Effect of aliphatic segment length on nylon-SWCNT interactions via molecular dynamics simulations
Polymer Preprints, 51(1), 207.
Source: ORCID
Added: December 6, 2018
2010 conference paper
Effect of cellulose surface orientation on contaminant adhesion studied by molecular dynamics simulation
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 239.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2010 conference paper
Exploration of polymer conformational similarities in polymer-carbon nanotube interfaces
Proceedings of the IEEE SoutheastCon 2010 (SoutheastCon), 320–323.
Contributors: S. Thakur*, S. Tallury n & n
Event: IEEE
TL;DR:
This work presents a supplemental exploratory approach that employs standard effective visual-analytical techniques to analyze spatial and temporal properties of the polymer-carbon nanotube interfaces and discusses some numerical measures for exploring the behavior of polymer molecules in interfacial domains.
(via Semantic Scholar)
Source: ORCID
Added: December 6, 2018
2010 journal article
Molecular Dynamics Simulations of Flexible Polymer Chains Wrapping Single-Walled Carbon Nanotubes
JOURNAL OF PHYSICAL CHEMISTRY B, 114(12), 4122–4129.
Contributors: S. Tallury n & n
TL;DR:
The simulations indicate that polymers with flexible backbones tend to wrap around the SWCNT, although not in any distinct conformation; no helical conformations were observed.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2010 journal article
Molecular Dynamics Simulations of Polymers with Stiff Backbones Interacting with Single-Walled Carbon Nanotubes
JOURNAL OF PHYSICAL CHEMISTRY B, 114(29), 9349–9355.
Contributors: S. Tallury n & n
TL;DR:
The simulations indicate that polymers with stiff and semiflexible backbones tend to wrap around the SWCNT with more distinct conformations than those with flexible backbones, which is likely due to the preference for optimizing pi-pi interactions, although the presence of bulky aliphatic side chains can hinder those interactions.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2010 conference paper
Visual-Analytical Exploration of the Microstructure of Polymer-Based Nanomaterials
Pasquinelli, M. A., & Thakur, S. A. (2010, August).
Source: ORCID
Added: December 6, 2018
2009 conference paper
Data vases: 2d and 3d plots for visualizing multiple time series
International Symposium on Visual Computing, 929–938.
Event: Springer, Berlin, Heidelberg
Source: ORCID
Added: December 6, 2018
2009 conference paper
Molecular dynamics simulations of nanocomposites comprised of single-walled carbon nanotubes in various polymer environments
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 237.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2009 conference paper
Molecular simulations of the interfacial characteristics of polymer nanocomposites
IMETI 2009 - 2nd International Multi-Conference on Engineering and Technological Innovation, Proceedings, 1. http://www.scopus.com/inward/record.url?eid=2-s2.0-84898414800&partnerID=MN8TOARS
Source: ORCID
Added: December 6, 2018
2009 book
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).
Contributors: S. Thakur*, S. Tallury n, n & T. Rhyne *
Event: Springer, Berlin, Heidelberg
TL;DR:
This paper explores visual-analytics methods to supplement existing standard methods for studying the spatial-temporal dynamics of polymer-nanotube interface and presents matrix- and graph-based representations of the similarity relationships for some polymer structures.
(via Semantic Scholar)
Source: ORCID
Added: December 6, 2018
2008 journal article
Computational molecular modeling for evaluating the toxicity of environmental chemicals: Prioritizing bioassay requirements
ENVIRONMENTAL HEALTH PERSPECTIVES, 116(5), 573–577.
Contributors: J. Rabinowitz*, M. Goldsmith *, S. Little * & n
author keywords: computational toxicology; docking; enrichment; false negatives; high-throughput screening; molecular modeling; prioritizing bioassays; virtual screening
MeSH headings : Biological Assay; Computer Simulation; Hazardous Substances / adverse effects; Hazardous Substances / analysis; Hazardous Substances / toxicity; Models, Molecular; Risk Assessment / methods; Structure-Activity Relationship
TL;DR:
An overview of the challenges that arise from applying molecular modeling tools developed and commonly used for pharmaceutical discovery to the problem of predicting the potential toxicities of environmental chemicals is provided.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
3. Good Health and Well-being
(Web of Science)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2008 conference paper
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.
Source: ORCID
Added: December 6, 2018
2007 conference paper
CELL 68-Molecular dynamics simulation during shear in fiber processing
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 233, 744–744.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2007 journal article
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.
Contributors: A. Zöllner*, * , R. Bernhardt * & D. Beratan *
MeSH headings : Adrenodoxin / chemistry; Adrenodoxin / genetics; Adrenodoxin / metabolism; Cholesterol Side-Chain Cleavage Enzyme / chemistry; Cholesterol Side-Chain Cleavage Enzyme / metabolism; Computer Simulation; Electrons; Ferredoxin-NADP Reductase / chemistry; Ferredoxin-NADP Reductase / metabolism; Heme / chemistry; Heme / metabolism; Hormones / biosynthesis; Hormones / chemistry; Kinetics; Models, Molecular; Mutation / genetics; Oxidation-Reduction; Phosphorylation; Protein Binding; Protein Structure, Tertiary; Proteins / chemistry; Proteins / genetics; Proteins / metabolism; Thermodynamics
TL;DR:
Experimental and computational studies combined to assess the potential role of phosphorylation in electron-transfer reactions of the steroid hydroxylating system from bovine adrenal glands found that this phosphorylated residue may enhance the formation of a secondary Adx-CYP11A1 binding complex that provides an additional electron- transfer pathway with enhanced coupling.
(via Semantic Scholar)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2006 journal article
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.
Contributors: J. Perry*, M. Goldsmith*, T. Williams *, K. Radack*, T. Christensen *, J. Gorham *, * , E. Toone *, D. Beratan *, J. Simon*
MeSH headings : Acid-Base Equilibrium; Binding Sites; Humans; Kinetics; Models, Molecular; Protein Binding; Protein Conformation; Serum Albumin / chemistry; Serum Albumin / metabolism; Warfarin / metabolism
TL;DR:
Sudlow Site I of human serum albumin (HSA) is located in subdomain IIA of the protein and serves as a binding cavity for a variety of ligands and isothermal titration calorimetry experiments reveal binding of W− is accompanied by uptake of 0.30 ± 0.02 protons from the solvent.
(via Semantic Scholar)
UN Sustainable Development Goal Categories
6. Clean Water and Sanitation
(OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2003 conference paper
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.
Event: AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Source: ORCID
Added: December 6, 2018
2003 journal article
Quantum chemical investigation of biexcitons in conjugated polymers
JOURNAL OF CHEMICAL PHYSICS, 118(17), 8082–8092.
Contributors: * & D. Yaron *
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
2003 conference paper
Theoretical studies of the effects of phosphorylation on protein electron transfer chains
BIOPHYSICAL JOURNAL, 84(2), 149A–150A.
Event: BIOPHYSICAL SOCIETY 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3998 USA
Source: ORCID
Added: December 6, 2018
2002 thesis
An Effective Particle Approach to the Photophysics of Conjugated Polymers
Ph. D. Thesis, Carnegie Mellon University.
Source: ORCID
Added: December 6, 2018
2001 conference paper
Understanding Exciton Motion in Disordered Conjugated Polymers via Energy Landscapes Derived from Quantum Chemistry
APS March Meeting Abstracts.
Source: ORCID
Added: December 6, 2018
1999 article
Energy landscapes for effective particles in conjugated polymers
Pasquinelli, M. A., & Yaron, D. (1999, May). SYNTHETIC METALS, Vol. 101, pp. 518–519.
Contributors: * & D. Yaron *
author keywords: semi-empirical models and model calculations; electroluminescence
UN Sustainable Development Goal Categories
7. Affordable and Clean Energy
(OpenAlex)
Sources: Web Of Science, ORCID, NC State University Libraries
Added: August 6, 2018
journal article
Environmental health perspectives Volume: 116 ISSN: 0091-6765 ISO Abbreviation: Environ. Health Perspect. Publication Date: 2008 May
Rabinowitz, J. R., Goldsmith, M.-R., Little, S. B., & Pasquinelli, M. A. Detail:
Source: ORCID
Added: December 6, 2018
journal article
Integrating Experiments and Molecular Dynamics Simulations to Understand the Degradation Mechanisms of Bioresorbable Fibers
Vaid, R., Pasquinelli, M. A., & King, M. W.
Source: ORCID
Added: December 6, 2018
journal article
Molecular simulations of the interfacial characteristics of polymer nanocomposites
PASQUINELLI, M. A., & TALLURY, S. S.
Source: ORCID
Added: December 6, 2018
journal article
Quasistatic and Continuous Dynamic Mechanical Behavior of Bicomponent Fibers
Tallury, S. S., Pasquinelli, M. A., Pourdeyhimi, B., Spontak, R. J., & Basu, S.
Source: ORCID
Added: December 6, 2018
journal article
Virtual Screening for Endocrine Disrupting Compounds
Pasquinelli, M. A., Little, S., Laws, S., & Rabinowitz, J. Target, 1(2), 3.
Source: ORCID
Added: December 6, 2018
Employment
Updated: April 15th, 2020 08:16
2020 - present
North Carolina State University Raleigh, NC, US
Associate Dean for Academic Affairs
College of Natural Resources
2019 - present
North Carolina State University Raleigh, NC, US
Professor
Forest Biomaterials
2017 - 2019
North Carolina State University Raleigh, NC, US
Professor
Textile Engineering, Chemistry and Science
2016 - 2019
North Carolina State University Raleigh, NC, US
Associate Department Head and Director of Graduate Programs
Dept. of Textile Engineering, Chemistry, and Science
2015 - 2018
North Carolina State University Raleigh, NC, US
Associate Director
Analytical Instrumentation Facility
2012 - 2017
North Carolina State University Raleigh, NC, US
Associate Professor
Fiber and Polymer Science Program, Dept. of Textile Engineering, Chemistry, and Science
2015 - 2017
Royal Society of Chemistry London, London, GB
Associate Editor
RSC Advances Journal
2006 - 2012
North Carolina State University Raleigh, NC, US
Assistant Professor
Fiber and Polymer Science Program, Dept. of Textile Engineering, Chemistry, and Science
2004 - 2006
U.S. Environmental Protection Agency Research Triangle Park, NC, US
Computational Chemist/Postdoc
National Center for Computational Toxicology
2002 - 2004
Duke University Durham, NC, US
Sloan Postdoctoral Fellow
Chemistry
Education
Updated: November 29th, 2016 22:23
1996 - 2002
Carnegie Mellon University Pittsburgh, PA, US
Ph.D.
Chemistry
1992 - 1996
Seton Hill University Greensburg, PA, US
B.S., Chemistry
Chemistry
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