Jincheng Du

Previous Scheduled Teaching

Published Intellectual Contributions

Abstracts and Proceedings

• W. Chen, J. Du, and X. Zhao. (1997). "Study on the Photocatalytic Activity of the Porous Nano- Structured TiO2 Thin Film Prepared by Sol-Gel Method,".
• J. Du, J. Zhang, K. Xie, and X. Zhao. (1997). "The Progress of Chalcogenide Glass Fibers for Infrared Transmission,".
• J. Liu, J. Du, and X. Zhao. (1996). "Reverse Monte Carlo Computer Simulation Method and Its Application in the Structural Study of Te-As-Ag Chalcogenide Glasses,".
• J. Du and X. Zhao. (1995). "Some Properties of Sb2Se3-Cu2Se-CuI Chalcogenide Glasses,".

Book

• Du, J., Cormack, A.N. (2022). Atomistic Simulations of Glasses: Fundamentals and Applications. John Wiley \& Sons.

Book Chapter

• Yue, Y., Tuheen, M.I., Du, J. (2021). Borosilicate glasses. Encyclopedia of Materials: Technical Ceramics and Glasses. https://doi.org/10.1016/B978-0-12-818542-1.00098-9.
• Neuville, D.R., Charpentier, T., Du, J., Yue, Y., Blanc, W., Cicconi, M.R., Lancry, M., Ren, M. (2021). Structure Characterizations and Molecular Dynamics Simulations of Melt, Glass, and Glass Fibers. Fiberglass Science and Technology. 89--216. Springer, Cham.
• Du, J. (2015). Challenges in molecular dynamics simulations of multicomponent oxide glasses. Molecular Dynamics Simulations of Disordered Materials. 157--180. Springer International Publishing.

Conference Proceeding

• Kazi, H., James, R., Gaddam, S., Chiluwal, U., Rimsza, J., Du, J., Kelber, J.A. (2014). Organosilicate glass dielectric films with backbone carbon: Enhanced resistance to carbon loss in plasma environments. Interconnect Technology Conference/Advanced Metallization Conference (IITC/AMC), 2014 IEEE International. 237–240.
• Chaudhari, M., Du, J., Tiley, J., Banerjee, R. (2011). Density Functional Theory Based Calculations of Site Occupancy in the Gamma Prime Ni3al Phase of Nickel Based Super Alloys. Proceedings of the 1st World Congress on Integrated Computational Materials Engineering (ICME). 151--157.
• J. Du. (2009). "Molecular Dynamics Simulations of Displacement Cascades in Single and Polycrystalline Zirconia".
• J. Walker, A. Michtich, J. Du, N. Karkare, S. Saha. (2003). "A New Multiphase Injectable Bone Substitute".
• H. Zhang, J. Du, and X. Zhao. (1999). "Study of Second Homonic Generation (SHG) of Electrically Poled and Electron Beam Irritated PbO-SiO2-K2O Glasses,".

Journal Article

• Kalahe, J., Mahadevan, T.S., Ono, M., Miyatani, K., Urata, S., Du, J. (2023). Composition effect on interfacial reactions of sodium aluminosilicate glasses in aqueous solution. Journal of Physical Chemistry B. 127 269-284. ACS.
• Zhang, Y., Yan, J., Zhu, Z., Wang, F., Deng, L., He, D., Du, J., Hu, L. (2023). Development of bromine-related potentials for molecular dynamics simulations of the oxyhalide photo-thermo-refractive glass. Ceramic International. 49 (16) 26794-26802.
• Kuo, P., Ley, N.A., Young, M.L., Du, J. (2023). Phase Evolution and Crystallization Mechanism of Glass Ceramic Solid-State Electrolyte from In Situ Synchrotron X-ray Diffraction. The Journal of Physical Chemistry C. 127 (34) 17051-17062. https://doi.org/10.1021/acs.jpcc.3c02340
• Lu, X., Deng, L., Gin, S., Parruzot, B., Reiser, J., Ryan, J., Vienna, J., Du, J. (2023). Predicting initial dissolution rates using structural features from molecular dynamics simulations. Journal of the American Academy of Audiology. 106 1025-1036. American Ceramic Society.
• Li, Z., Li, J., Chen, C., Li, S., Hu, J., Christensen, J.F., Zhou, D., Jensen, L.R., Ni, J., Qiao, X., Du, J., Smedskjaer, M.M., Shinozaki, K., Zhang, Y., Qiu, J., Ren, J., Yue, Y. (2023). Realizing Superior Luminescence in Oxyfluoride Glass‐Ceramics by Enhancing Nano‐Micro Phase Separation. Advanced Energy Materials. (2301999) 1-12.
• Shi, Y., Spier, C., Xie, W., Du, J. (2023). Revealing structural role of ZrO2 in silicate glasses from macroscale property by rigid-unit packing fraction method. Journal of the Amercan Ceramic Society. 106 (3) 1795-1808.
• Mahadevan, T.S., Du, J. (2023). Surface reaction, water diffusion and mechanical properties of hydrated nanoporous calcium aluminosilicate gel structures. Journal of Non-Crystalline Solids. 621 (122604) 1-12.
• Kalahe, J., Mahadevan, T., Ono, M., Miyatani, K., Urata, S., Du, J. (2023). Temperature dependence of interfacial reactions of sodium aluminosilicate glasses from reactive molecular dynamics simulations. Applied Surface Science. 619 (156780)
• Kalahe, J., Stone, M.P., Dragic, P., Ballato, J., Du, J. (2023). The structures and properties of yttrium aluminosilicate glasses with low, medium, and high silica contents. Journal of Non-Crystalline Solids. 614 (122394) 1-11.
• Moulton, B., Picinin, A., Silva, L., Doerenkamp, C., Lozano, H., Sampaio, D., Zanotto, E., Du, J., Eckert, H., Pizani, P. (2022). A critical evaluation of barium silicate glass network polymerization. Journal of Non-Crystalline Solids. 583 121477. https://doi.org/10.1016/j.jnoncrysol.2022.121477.
• Du, J., Youngman, R., Qiu, J., Almeida, R.M. (2022). A window to the future: Frontiers of glass research from a world perspective. Other. 16 100127. https://doi.org/10.1016/j.nocx.2022.100127.
• Kuo, P., Du, J. (2022). Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis. The Journal of Physical Chemistry B. 126 (9) 2060--2072. American Chemical Society.
• Kalahe, J., Ono, M., Urata, S., Du, J. (2022). Composition Dependence of the Atomic Structures and Properties of Sodium Aluminosilicate Glasses: Molecular Dynamics Simulations with Reactive and Nonreactive Potentials. The Journal of Physical Chemistry B. 126 (28) 5326--5342. American Chemical Society.
• Urata, S., Miyajima, T., Kayaba, N., Deng, L., Du, J. (2022). Development of a Force-field for modeling lithium-borosilicate glasses. International Journal of Applied Glass Science. 1--13. https://doi.org/10.1111/ijag.16570.
• Mahadevan, T., Baroni, A., Taron, M\'elanie, Gin, St\'ephane, Du, J., Delaye, J. (2022). Development of potentials for molecular dynamics simulations of dry and hydrated calcium aluminosilicate glasses by force matching and refinement. Journal of Non-Crystalline Solids. https://doi.org/10.1016/j.jnoncrysol.2022.121746.
• Kuo, P., Du, J. (2022). Effect of boron oxide on mechanical and thermal properties of bioactive glass coatings for biomedical applications. Journal of American Ceramic Society. https://ceramics.onlinelibrary.wiley.com/doi/10.1111/jace.18391.
• Tuheen, M.I., Du, J. (2022). Effect of modifier cation field strength on the structures of magnesium oxide containing aluminoborosilicate glasses. International Journal of Applied Glass Science. 13 (4) 554--567.
• Ren, M., Du, J. (2022). Effect of pressure quenching on the structures and properties of borosilicate glasses: Insights from molecular dynamics simulations. Other. 15 100112. Elsevier.
• Lu, X., Du, J. (2022). Effects of boron oxide on the structure, properties and bioactivities of bioactive glasses: A review. Other. 100118. Elsevier.
• Furutani, K., Ohkubo, T., Du, J., Ohara, K., Deguchi, K., Ohki, S., Shimizu, T., Inagaki, Y., Matsubara, R., Ishida, K. (2022). Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study. The Journal of Physical Chemistry C. 126 (18) 7999--8015. American Chemical Society.
• Zhong, C., Yan, J., Jiang, Q., Chen, C., Yuan, S., Zeng, H., Du, J. (2022). Experimental characterizations and molecular dynamics simulations of the structures of lead aluminosilicate glasses. Journal of Non-Crystalline Solids. 576 121252. North-Holland.
• Kalahe, J., Onodera, Y., Takimoto, Y., Hijiya, H., Ono, M., Miyatani, K., Kohara, S., Urata, S., Du, J. (2022). Influence of interatomic potential and simulation procedures on the structures and properties of sodium aluminosilicate glasses from molecular dynamics simulations. Journal of Non-Crystalline Solids. 588 121639. North-Holland.
• Mahadevan, T., Baroni, A., Taron, M\'elanie, Gin, S., Du, J., Delaye, J. (2022). Potential Development of Dry and Hydrated Aluminosilicate Glasses by Force Matching and Refinement. NOC-D-22-00325.
• Xie, W., Cao, J., Li, P., Fan, M., Xu, S., Du, J., Zhang, J. (2022). Stabilized anode-electrolyte interfaces via Cs4Pb (Cl/Br/I) 6 perovskite crystal based glass-ceramics for fast and long cycle-life lithium ion batteries. Other. 220 110860. Elsevier.
• Tuheen, M.I., Du, J. (2022). Structural features and rare earth ion clustering behavior in lanthanum phosphate and aluminophosphate glasses from molecular dynamics simulations. Journal of Non-Crystalline Solids. 578 121330. https://doi.org/10.1016/j.jnoncrysol.2021.121330.
• Deng, L., Lu, X., Vienna, J.D., Du, J. (2022). Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations. Journal of Non-Crystalline Solids. 575 121223. North-Holland.
• Xie, W., Jianghang, C., Huang, F., Fan, M., Du, J., Xu, S., Zhang, J. (2022). Surface Micron-Structure Engineering of Halide Perovskite Doped Glass-Ceramic and Its Ionic Transport Application. Other. 5 42--51. https://doi.org/10.1021/acsaem.1c01645.
• Li, Z., Chen, C., Shen, W., Zhou, D., Jensen, L.R., Qiao, X., Ren, J., Du, J., Zhang, Y., Qiu, J., others. (2022). The Transformation from Translucent into Transparent Rare Earth Ions Doped Oxyfluoride Glass-Ceramics with Enhanced Luminescence. Other. (2102713) 1--9. Wiley-VCH GmbH.
• Wang, C., Wang, D., Xu, X., Li, P., Zhao, J., Qiao, X., Du, J., Qian, G., Fan, X. (2022). Transparent glass-ceramics functionalized with EuSiO 3 constrained BaF 2: Eu 2+ nanocrystals: theoretical design and experimental fulfillment towards an efficient spectral converter. Journal of Materials Chemistry C. 10 (42) 16138--16146. Royal Society of Chemistry.
• Tuheen, M.I., Deng, L., Du, J. (2021). A comparative study of the effectiveness of empirical potentials for molecular dynamics simulations of borosilicate glasses. Journal of Non-Crystalline Solids. 553 120413. North-Holland.
• Zhao, Y., Du, J., Cao, X., Zhang, C., Xu, G., Qiao, X., Liu, Y., Peng, S., Han, G. (2021). A modified random network model for P2O5--Na2O--Al2O3--SiO2 glass studied by molecular dynamics simulations. RSC Advances. 11 7025--7036. https://pubs.rsc.org/en/content/articlelanding/2021/RA/D0RA10810C\#!divAbstract.
• Mahadevan, T.S., Du, J. (2021). Atomic and micro-structure features of nanoporous aluminosilicate glasses from reactive molecular dynamics simulations. Journal of the American Ceramic Society. 104 (1) 229--242.
• Zhang, J., Du, Y., Xie, J., Li, H., Han, J., Du, J. (2021). Effects of ZnO and TiO2 on E-CR fibre glass properties: Raman spectroscopic analysis and statistical modelling of structure--property relations. Other. 62 (2) 61--72. Society of Glass Technology.
• He, M., Jia, J., Zhao, J., Qiao, X., Du, J., Fan, X. (2021). Glass-ceramic phosphors for solid state lighting: A review. Ceramic International. 47 2963--2980. https://doi.org/10.1016/j.ceramint.2020.09.227.
• Nienhuis, E.T., Tuheen, M., Du, J., McCloy, J.S. (2021). In situ pair distribution function analysis of crystallizing Fe-silicate melts. Journal of Materials Science. 56 5637–5657. https://doi.org/10.1007/s10853-020-05643-x.
• Deng, L., Miyatani, K., Suehara, M., Amma, S., Ono, M., Urata, S., Du, J. (2021). Ion-exchange mechanisms and interfacial reaction kinetics during aqueous corrosion of sodium silicate glasses. Other. 5 (1) 1--13. Nature Publishing Group.
• Li, P., Xu, X., Zhao, J., Awasthi, P., Qiao, X., Du, J., Fan, X., Qian, G. (2021). Lanthanide doped fluorosilicate glass-ceramics: A review on experimental and theoretical progresses. Other. 40 169-192. Elsevier.
• Ohkubo, T., Urata, S., Imamura, Y., Taniguchi, T., Ishioka, N., Tanida, M., Tsuchida, E., Deng, L., Du, J. (2021). Modeling the Structure and Dynamics of Lithium Borosilicate Glasses with Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry C. 125 (15) 8080--8089. American Chemical Society.
• Kerisit, S., Mahadevan, T., Du, J. (2021). Patchy particle model of hydrated amorphous silica. Journal of Non-Crystalline Solids. 556 120555. North-Holland.
• Lu, X., Deng, L., Du, J., Vienna, J.D. (2021). Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning. Journal of Non-Crystalline Solids. 553 120490. North-Holland.
• Du, J., Lu, X., Gin, St\'ephane, Delaye, J., Deng, L., Taron, M., Bisbrouck, N., Bauchy, M., Vienna, J.D. (2021). Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations. Journal of the American Ceramic Society. 104 (9) 4445-4458. https://doi.org/10.1111/jace.17857.
• Frankel, G.S., Vienna, J.D., Lian, J., Guo, X., Gin, S., Kim, S.H., Du, J., Ryan, J.V., Wang, J., Windl, W., others. (2021). Recent advances in corrosion science applicable to disposal of high-level nuclear waste. Chemical Reviews. 121 (20) 12327--12383. American Chemical Society.
• Lu, X., Deng, L., Saslow, S.A., Liu, H., Benmore, C.J., Parruzot, B.P., Reiser, J.T., Kim, S.H., Ryan, J.V., Vienna, J.D., others. (2021). Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study. The Journal of Physical Chemistry B. 125 (44) 12365--12377. American Chemical Society.
• Dai, X., Zhao, J., Xu, X., Liu, Y., Qiao, X., Du, J., Fan, X. (2021). Advances in molecular dynamics simulation of glass structures and properties calculations. 49 (12) 2691-2709.
• Xu, X., Zhao, J., Chen, X., Xu, Q., Wang, T., Yu, S.F., Xu, X., Qiao, X., Du, J., Fan, X., Qiu, J., Qian, G. (2020). Ca2+/Sr2+/Ba2+ dependent phase separation, nanocrystallization and photoluminescence in fluoroaluminosilicate glass. Journal of the American Ceramic Society. 103 (10) 5796--5807.
• Gin, St\'ephane, Wang, M., Bisbrouck, N., Taron, M\'elanie, Lu, X., Deng, L., Angeli, Fr\'ed\'eric, Charpentier, T., Delaye, J., Du, J., Bauchy, M. (2020). Can a simple topological-constraints-based model predict the initial dissolution rate of borosilicate and aluminosilicate glasses?. Other. 4 (1) Springer US. http://dx.doi.org/10.1038/s41529-020-0111-4
• Du, J., Rino, J.P., Massobrio, C., Cormack, A.N. (2020). Challenges and opportunities of atomistic simulations for glass and amorphous materials. Journal of Non-Crystalline Solids. 547 (July) 120270. Elsevier. https://doi.org/10.1016/j.jnoncrysol.2020.120270
• Lu, X., Reiser, J.T., Parruzot, B., Deng, L., Gussev, I.M., Neuefeind, J\"org C., Graham, T.R., Liu, H., Ryan, J.V., Kim, S.H., Washton, N., Lang, M., Du, J., Vienna, J.D. (2020). Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part II: Structure. Journal of the American Ceramic Society. (July) 1--25.
• He, M., Jia, J., Zhao, J., Qiao, X., Du, J., Fan, X. (2020). Glass-ceramic phosphors for solid state lighting: A review. Ceramics International. 47 (3) 2963--2980. Elsevier Ltd. https://doi.org/10.1016/j.ceramint.2020.09.227
• Mahadevan, T.S., Du, J. (2020). Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields. Journal of the American Ceramic Society. Blackwell Publishing Inc..
• Ngo, D., Liu, H., Chen, Z., Kaya, H., Zimudzi, T.J., Gin, St\'ephane, Mahadevan, T., Du, J., Kim, S.H. (2020). Hydrogen bonding interactions of H2O and SiOH on a boroaluminosilicate glass corroded in aqueous solution. Other. 4 (1) 1--14. Springer US. http://dx.doi.org/10.1038/s41529-019-0105-2
• Nienhuis, E.T., Tuheen, M., Du, J., Mccloy, J.S. (2020). In situ pair distribution function analysis of crystallizing Fe-silicate melts. Journal of Materials Science. 56 5637–5657. Springer US. https://doi.org/10.1007/s10853-020-05643-x
• Pilli, A., Lee, V., Jones, J., Chugh, N., Du, J., Pasquale, F., Lavoie, A., Kelber, J.A. (2020). Influence of O(3P)/O2Flux on the Atomic Layer Deposition of B2O3Using Trimethyl Borate at Room Temperature. Journal of Physical Chemistry C. 124 (47) 25846--25858.
• Gin, S., Guo, X., Jm, D., Angeli, F., Damodaran, K., Testud, V., Du, J., Kerisit, K. (2020). Insights into the mechanisms controlling the residual corrosion rate of borosilicate glasses. Other. 1--9. Springer US. http://dx.doi.org/10.1038/s41529-020-00145-2
• Almahmoud, K., Mahadevan, T., Barhemmati-Rajab, N., Du, J., Bostanci, H., Zhao, W. (2020). Investigation of Thermal Transport Properties in Pillared-Graphene Structure using Nonequilibrium Molecular Dynamics Simulations. MRS Communications. 10 (3) 506-511. https://doi.org/10.1557/mrc.2020.58
• Almahmoud, K., Mahadevan, T., Du, J., Bostanci, H., Zhao, W. (2020). Investigation of Thermal Transport Properties of Copper-Supported Pillared-Graphene Structure Using Molecular Dynamics Simulations. MRS Communications. 10 (4) 695-701. https://doi.org/10.1557/mrc.2020.85
• Kerisit, S., Mahadevan, T., Du, J. (2020). Patchy particle model of hydrated amorphous silica. Journal of Non-Crystalline Solids. (November) 120555. Elsevier B.V.. https://doi.org/10.1016/j.jnoncrysol.2020.120555
• Lu, X., Du, J. (2020). Quantitative structure-property relationship (QSPR) analysis of calcium aluminosilicate glasses based on molecular dynamics simulations. Journal of Non-Crystalline Solids. 530
• Guo, X., Gin, S., Lei, P., Yao, T., Liu, H., Schreiber, D.K., Ngo, D., Viswanathan, G., Li, T., Kim, S.H., Vienna, J.D., Ryan, J.V., Du, J., Lian, J., Frankel, G.S. (2020). Reply to: How much does corrosion of nuclear waste matrices matter. Nature Materials. 19 (9) 962--963. Springer US. http://dx.doi.org/10.1038/s41563-020-0742-4
• Liu, H., Hahn, S.H., Ren, M., Thiruvillamalai, M., Gross, T.M., Du, J., van Duin, A.C., Kim, S.H. (2020). Searching for correlations between vibrational spectral features and structural parameters of silicate glass network. Journal of the American Ceramic Society. Blackwell Publishing Inc..
• Guo, X., Gin, S., Lei, P., Yao, T., Liu, H., Schreiber, D.K., Ngo, D., Viswanathan, G., Li, T., Kim, S.H., Vienna, J.D., Ryan, J.V., Du, J., Lian, J., Frankel, G.S. (2020). Self-accelerated corrosion of nuclear waste forms at material interfaces. Nature Materials. 19 (3) 310--316.
• Deng, L., Urata, S., Takimoto, Y., Miyajima, T., Hahn, S.H., van Duin, A.C., Du, J. (2020). Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations. Journal of the American Ceramic Society. 103 (3) 1600--1614.
• Deng, L., Urata, S., Takimoto, Y., Miyajima, T., Hahn, S., van Duin, A., Du, J. (2020). Structural features of sodium silicate glasses from reactive force field-based molecular dynamics simulations. Journal of the American Ceramic Society. 103 (3) 1600--1614.
• Zhao, J., Nienhuis, E.T., McCloy, J.S., Du, J. (2020). Structures of fluoride containing aluminosilicate low activity nuclear waste glasses: A molecular dynamics simulations study. Journal of Non-Crystalline Solids. 550 (August) 120379. Elsevier. https://doi.org/10.1016/j.jnoncrysol.2020.120379
• Ren, K., Xu, X., Yao, Z., Chen, X., Hu, T., Li, P., Fan, X., Du, J., Qiao, X., Qian, G. (2020). Temperature dependent molecular fluorescence of Ag quantum clusters stabilized by phosphate glass networks. Other. 22 (37)
• Barhemmati-Rajab, N., Mahadevan, T., Du, J., Zhao, W. (2020). Thermal Transport Properties Enhancement of paraffin via Encapsulation into Boron Nitride Nanotube: A Molecular Dynamics Study. MRS Communications. 10 (3) 475-481. Cambridge, Springer. https://www.cambridge.org/core/journals/mrs-communications
• Perea, D.E., Schreiber, D.K., Ryan, J.V., Wirth, M.G., Deng, L., Lu, X., Du, J., Vienna, J.D. (2020). Tomographic mapping of the nanoscale water-filled pore structure in corroded borosilicate glass. Other. 4 (1) 1--7. Springer US. http://dx.doi.org/10.1038/s41529-020-0110-5
• Zhao, Y., Du, J., Qiao, X., Cao, X., Zhang, C., Xu, G., Liu, Y., Peng, S., Han, G. (2020). Ionic self-diffusion of Na2O–Al2O3–SiO2 glasses from molecular dynamics simulations. Journal of Non-Crystalline Solids. 527 Elsevier B.V..
• Zhao, J., Xu, X., Chen, X., Xu, Q., Luo, Z., Qiao, X., Du, J., Fan, X., Qian, G. (2019). A structure model for phase separated fluoroaluminosilicate glass system by molecular dynamic simulations. Other. Elsevier.
• Fortino, M., Berselli, A., Stone-Weiss, N., Deng, L., Goel, A., Du, J., Pedone, A. (2019). Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT-GIPAW calculations. Journal of American Ceramic Society. https://ceramics.onlinelibrary.wiley.com/doi/epdf/10.1111/jace.16655.
• Joy-anne, N.O., Su, Y., Lu, X., Kuo, P., Du, J., Zhu, D. (2019). Bioactive glass coatings on metallic implants for biomedical applications. Other. 4 261--270. Elsevier.
• Ren, M., Cheng, J.Y., Jaccani, S.P., Kapoor, S., Youngman, R.E., Huang, L., Du, J., Goel, A. (2019). Composition--structure--property relationships in alkali aluminosilicate glasses: A combined experimental--computational approach towards designing functional glasses. Journal of Non-Crystalline Solids. 505 144--153. North-Holland.
• Kuo, P., Du, J. (2019). Crystallization behavior of Li1+ xAlxGe2-x (PO4) 3 glass-ceramics: Effect of composition and thermal treatment. Journal of Non-Crystalline Solids. 525 119680. North-Holland.
• Clayton, J.D., Rubink, W.S., Ageh, V., Choudhuri, D., Chen, R.R., Du, J., Scharf, T.W. (2019). Deformation and Failure Mechanics of Boron Carbide--Titanium Diboride Composites at Multiple Scales. JOM. 71 (8) 2567--2575. https://doi.org/10.1007/s11837-019-03548-y.
• Deng, L., Du, J. (2019). Development of boron oxide potentials for computer simulations of multicomponent oxide glasses. Journal of the American Ceramic Society. 102 (5) 2482--2505.
• Mahadevan, T.S., Sun, W., Du, J. (2019). Development of Water Reactive Potentials for Sodium Silicate Glasses. The Journal of Physical Chemistry B. American Chemical Society.
• Lu, X., Kolzow, J., Chen, R.R., Du, J. (2019). Effect of solution condition on hydroxyapatite formation in evaluating bioactivity of B2O3 containing 45S5 bioactive glasses. Other. 4 207--214. Elsevier.
• Lu, X., Sun, R., Huang, L., Ryan, J., Vienna, J.D., Du, J. (2019). Effect of vanadium oxide addition on thermomechanical behaviors of borosilicate glasses: Toward development of high crack resistant glasses for nuclear waste disposa. Journal of Non-Crystalline Solids. 515 88--97. https://www.sciencedirect.com/science/article/pii/S0022309319302224.
• Liu, H., Ngo, D., Ren, M., Du, J., Kim, S.H. (2019). Effects of surface initial condition on aqueous corrosion of glass—A study with a model nuclear waste glass. Journal of the American Ceramic Society. 102 (4) 1652--1664.
• Kang, S., Huang, Z., Lin, W., Yang, D., Zhao, J., Qiao, X., Xiao, X., Xu, S., Qiu, J., Du, J., others. (2019). Enhanced single-mode fiber laser emission by nano-crystallization of oxyfluoride glass-ceramic cores. Journal of Materials Chemistry C. 7 (17) 5155--5162. Royal Society of Chemistry.
• Sun, W., Du, J. (2019). Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations. Journal of American Ceramic Society. https://doi.org/10.1111/jace.16374.
• Cavillon, M., Faugas, B., Zhao, J., Kucera, C., Kukuoz, B., Dragic, P., Qiao, X., Du, J., Ballato, J. (2019). Investigation of the structural environment and chemical bonding of fluorine in Yb-doped fluorosilicate glass optical fibres. Other. 128 119--126. Academic Press.
• Kuo, P., Joshi, S.S., Lu, X., Ho, Y., Xiang, Y., Dahotre, N.B., Du, J. (2019). Laser coating of bioactive glasses on bioimplant titanium alloys. International Journal of Applied Glass Science. 10 (3) 307--320.
• Kuo, P., Joshi, S.S., Lu, X., Ho, Y., Xiang, Y., Dahotre, N.B., Du, J. (2019). Laser coating of bioactive glasses on bioimplant titanium alloys. International Journal of Applied Glass Science. 10 (3) 307--320. Wiley Online Library.
• Kuo, P.H., Du, J. (2019). Lithium Ion Diffusion Mechanism and Associated Defect Behaviors in Crystalline Li1+ x Al x Ge2--x (PO4) 3 Solid-State Electrolytes. The Journal of Physical Chemistry C. 123 (45) 27385--27398. American Chemical Society.
• Sun, W., Du, J. (2019). Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations. International Journal of Applied Glass Science. 10 (1) 41--56.
• Kerisit, S., Du, J. (2019). Monte Carlo simulation of borosilicate glass dissolution using molecular dynamics-generated glass structures. Journal of Non-Crystalline Solids. 522 119601. North-Holland.
• Kaspar, T.C., Ryan, J.V., Pantano, C.G., Rice, J., Trivelpiece, C., Hyatt, N.C., Corkhill, C.L., Mann, C., Hand, R.J., Kirkham, M.A., others. (2019). Physical and optical properties of the International Simple Glass. Other. 3 (1) 15. Nature Publishing Group.
• Lu, X., Deng, L., Gin, St\'ephane, Du, J. (2019). Quantitative Structure--Property Relationship (QSPR) Analysis of ZrO2-Containing Soda-Lime Borosilicate Glasses. The Journal of Physical Chemistry B. 123 (6) 1412--1422. American Chemical Society.
• Deng, L., Miyatani, K., Amma, S., Suehara, M., Ono, M., Yamamoto, Y., Urata, S., Du, J. (2019). Reaction Mechanisms and Interfacial Behaviors of Sodium Silicate Glass in an Aqueous Environment from Reactive Force Field-Based Molecular Dynamics Simulations. The Journal of Physical Chemistry C. 123 (35) 21538--21547. American Chemical Society.
• Xu, X., Zhao, J., Luo, X., Ma, R., Qian, J., Qiao, X., Du, J., Qian, G., Zhang, X., Fan, X. (2019). Stabilization of Fluorescent [Agm] n+ Quantum Clusters in Multi-phase Inorganic Glass-ceramics for White LEDs. Other. American Chemical Society.
• Lu, X., Ren, M., Deng, L., Benmore, C.J., Du, J. (2019). Structural features of ISG borosilicate nuclear waste glasses revealed from high-energy X-ray diffraction and molecular dynamics simulations. Journal of Nuclear Materials. 515 284--293. North-Holland.
• Zhao, J., Xu, X., Ren, K., Luo, Z., Qiao, X., Du, J., Qiu, J., Fan, X., Qian, G. (2019). Structural Origins of BaF2/Ba1- xRxF2+ x/RF3 Nanocrystals Formation from Phase Separated Fluoroaluminosilicate Glass: A Molecular Dynamic Simulation Study. Other. John Wiley \& Sons, Ltd.
• Zhao, J., Xu, X., Li, P., Li, X., Chen, D., Qiao, X., Du, J., Qian, G., Fan, X. (2019). Structural Origins of RF3/NaRF4 Nanocrystal Precipitation from Phase-Separated SiO2--Al2O3--RF3--NaF Glasses: A Molecular Dynamics Simulation Study. The Journal of Physical Chemistry B. 123 (13) 3024--3032. American Chemical Society.
• Shi, C., Alderman, O.L., Berman, D., Du, J., Neuefeind, J., Tamalonis, A., Weber, J., You, J., Benmore, C.J. (2019). The structure of amorphous and deeply supercooled liquid alumina. Other. 6 Argonne National Lab.(ANL), Argonne, IL (United States).
• Dahotre, N., Du, J. (2019). Laser Coating of Bioactive Glasses on Bioimplant Titanium Alloys. 10 (3) 307-320.
• Frankel, G.S., Vienna, J.D., Lian, J., Scully, J.R., Gin, S., Ryan, J.V., Wang, J., Kim, S.H., Windl, W., Du, J. (2018). A comparative review of the aqueous corrosion of glasses, crystalline ceramics, and metals. Other. 2 (1) 15. Nature Publishing Group.
• Ren, M., Lu, X., Deng, L., Kuo, P., Du, J. (2018). B 2 O 3/SiO 2 substitution effect on structure and properties of Na 2 O--CaO--SrO--P 2 O 5--SiO 2 bioactive glasses from molecular dynamics simulations. Physical Chemistry Chemical Physics. 20 (20) 14090--14104. Royal Society of Chemistry.
• Dong, B., Echeverria, E., Oyelade, A., Converse, D., Silva, J., Rimsza, J., Du, J., Driver, M., Hayworth, B., Shao, N., others. (2018). Chemical and electronic structure of composite films deposited by plasma-enhanced chemical vapor deposition from orthocarborane and pyridine source compounds. Journal of Electron Spectroscopy and Related Phenomena. 223 21--28. Elsevier.
• Tian, Y., Du, J., Hu, D., Zheng, W., Han, W. (2018). Densification effects on porous silica: A molecular dynamics study. Scripta Materialia. 149 (1) 58--61. Elsevier.
• Hahn, S.H., Rimsza, J., Criscenti, L., Sun, W., Deng, L., Du, J., Liang, T., Sinnott, S.B., Van Duin, A.C. (2018). Development of a ReaxFF Reactive Force Field for NaSiO x/Water Systems and Its Application to Sodium and Proton Self-Diffusion. The Journal of Physical Chemistry C. 122 (34) 19613--19624. American Chemical Society.
• Gin, St\'ephane, Collin, M., Jollivet, P., Fournier, M., Minet, Y., Dupuy, L., Mahadevan, T., Kerisit, S., Du, J. (2018). Dynamics of self-reorganization explains passivation of silicate glasses. Nature Communications. 9 (1) 2169. Nature Publishing Group.
• Lu, X., Deng, L., Du, J. (2018). Effect of ZrO 2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations. Journal of Non-Crystalline Solids. 491 141--150. North-Holland.
• Liu, H., Ngo, D., Ren, M., Du, J., Kim, S.H. (2018). Effects of surface initial condition on aqueous corrosion of glass—A study with a model nuclear waste glass. Journal of the American Ceramic Society.
• Deng, L., Du, J. (2018). Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations. The Journal of Chemical Physics. 148 (2) 024504. AIP Publishing.
• Mahadevan, T.S., Du, J. (2018). Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials. The Journal of Physical Chemistry C. 122 (18) 9875--9885. American Chemical Society.
• Sun, W., Jha, J.K., Shepherd, N.D., Du, J. (2018). Interface structures of ZnO/MoO 3 and their effect on workfunction of ZnO surfaces from first principles calculations. Computational Materials Science. 141 162--169. Elsevier.
• Kuo, P., Joshi, S.S., Lu, X., Ho, Y., Xiang, Y., Dahotre, N.B., Du, J. (2018). Laser coating of bioactive glasses on bioimplant titanium alloys. International Journal of Applied Glass Science.
• Lu, X., Deng, L., Huntley, C., Ren, M., Kuo, P., Thomas, T., Chen, J., Du, J. (2018). Mixed Network Former Effect on Structure, Physical Properties, and Bioactivity of 45S5 Bioactive Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study. The Journal of Physical Chemistry B. 122 (9) 2564--2577. American Chemical Society.
• Collin, M., Gin, Stéphane, Dazas, B., Mahadevan, T., Du, J., Bourg, I.C. (2018). Molecular dynamics simulations of water structure and diffusion in a 1 nm diameter silica nanopore as a function of surface charge and alkali metal counterion identity. The Journal of Physical Chemistry C. 122 (31) 17764--17776. American Chemical Society.
• Li, X., Chen, D., Huang, F., Chang, G., Zhao, J., Qiao, X., Xu, X., Du, J., Yin, M. (2018). Phase-Selective Nanocrystallization of NaLnF4 in Aluminosilicate Glass for Random Laser and 940 nm LED-Excitable Upconverted Luminescence. Other. 12 (7) 1800030.
• Bonhomme, C., Wang, X., Hung, I., Gan, Z., Gervais, C., Sassoye, C., Rimsza, J., Du, J., Smith, M.E., Hanna, J.V., others. (2018). Pushing the limits of sensitivity and resolution for natural abundance 43 Ca NMR using ultra-high magnetic field (35.2 T). Chemical Communications. 54 (69) 9591--9594. Royal Society of Chemistry.
• Petracovschi, E., Calvez, L., Cormier, L., Le Coq, D., Du, J. (2018). Short and medium range structures of 80GeSe2--20Ga2Se3 chalcogenide glasses. Journal of Physics: Condensed Matter. 30 (18) 185403. IOP Publishing.
• Lu, X., Deng, L., Kerisit, S., Du, J. (2018). Structural role of ZrO 2 and its impact on properties of boroaluminosilicate nuclear waste glasses. Other. 2 (1) 19. Nature Publishing Group.
• Collin, M., Fournier, M., Frugier, P., Charpentier, T., Moskura, M\'elanie, Deng, L., Ren, M., Du, J., Gin, St\'ephane. (2018). Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions. Other. 2 (1) 4. Nature Publishing Group.
• Stone-Weiss, N., Pierce, E.M., Youngman, R.E., Gulbiten, O., Smith, N.J., Du, J., Goel, A. (2018). Understanding the structural drivers governing glass--water interactions in borosilicate based model bioactive glasses. Acta Biomaterialia. 65 436--449. Elsevier.
• Barclay, J.D., Okobiah, O., Deng, L., Sengphanlaya, T., Du, J., Reidy, R.F. (2018). High Temperature Water as a Clean and Etch of low-k and SiO2 Films. Microelectronic Engineering. 196 54-58.
• Du, J., Rimsza, J.M. (2017). Atomistic computer simulations of water interactions and dissolution of inorganic glasses. Other. 1 (1) 16. Nature Publishing Group.
• Ren, M., Deng, L., Du, J. (2017). Bulk, surface structures and properties of sodium borosilicate and boroaluminosilicate nuclear waste glasses from molecular dynamics simulations. Journal of Non-Crystalline Solids. 476 87--94. North-Holland.
• Dong, B., Echeverria, E., Oyelade, A., Converse, D., Silva, J., Rimsza, J., Du, J., Driver, M., Hayworth, B., Shao, N., others. (2017). Chemical and Electronic Structure of Composite Films Deposited by Plasma-enhanced Chemical Vapor Deposition from Orthocarborane and Pyridine Source Compounds. Journal of Electron Spectroscopy and Related Phenomena. Elsevier.
• Li, H., Charpentier, T., Du, J., Vennam, S. (2017). Composite reinforcement: Recent development of continuous glass fibers. International Journal of Applied Glass Science. 8 (1) 23–36. http://doi.wiley.com/10.1111/ijag.12261
• Lu, X., Deng, L., Kuo, P., Ren, M., Buterbaugh, I., Du, J. (2017). Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses. Journal of Materials Science. 5 Springer US. http://link.springer.com/10.1007/s10853-017-0836-9
• Rimsza, J., Du, J. (2017). Interfacial Structure and Evolution of the Water--Silica Gel System by Reactive Force-Field-Based Molecular Dynamics Simulations. The Journal of Physical Chemistry C. American Chemical Society.
• Jha, J.K., Sun, W., Du, J., Shepherd, N.D. (2017). Mechanisms of AZO workfunction tuning for anode use in OLEDs: Surface dipole manipulation with plasma treatments versus nanoscale WOx and VOx interfacial layers. Journal of Applied Physics. 121 (18) 185304. AIP Publishing.
• Ma, R., Zhao, J., Chen, X., Qiao, X., Fan, X., Du, J., Zhang, X. (2017). Stabilization of ultra-small [Ag 2] 2+ and [Ag m] n+ nano-clusters through negatively charged tetrahedrons in oxyfluoride glass networks: To largely enhance the luminescence quantum yields. Physical Chemistry Chemical Physics. Royal Society of Chemistry.
• Sun, W., Du, J. (2017). Structural stability, electronic and thermodynamic properties of VOPO 4 polymorphs from DFT+ U calculations. Computational Materials Science. 126 326--335. Elsevier.
• Ren, M., Deng, L., Du, J. (2017). Surface structures of sodium borosilicate glasses from molecular dynamics simulations. Journal of the American Ceramic Society. (June 2016) 1–9. http://doi.wiley.com/10.1111/jace.14654
• Deskins, N.A., Du, J., Rao, P. (2017). The structural and electronic properties of reduced amorphous titania. Physical Chemistry Chemical Physics. 19 (28) 18671--18684. Royal Society of Chemistry.
• Tian, Y., Du, J., Han, W., Zu, X., Yuan, X., Zheng, W. (2017). Thermal conductivity of vitreous silica from molecular dynamics simulations: The effects of force field, heat flux and system size. The Journal of Chemical Physics. 146 (5) 054504. http://aip.scitation.org/doi/10.1063/1.4975162
• Rimsza, J., Li, Y., Pasquale, F., Kelber, J.A., Du, J. (2016). Chemical bonding in carborane/aromatic co-polymers: a first-principles analysis of experimental photoemission spectra. Molecular Simulation. 42 (1) 39–46. Taylor & Francis.
• Deng, L., Du, J. (2016). Development of effective empirical potentials for molecular dynamics simulations of the structures and properties of boroaluminosilicate glasses. Journal of Non-Crystalline Solids. 453 177–194. Elsevier B.V.. http://dx.doi.org/10.1016/j.jnoncrysol.2016.09.021
• Jha, J.K., Sun, W., Santos-Ortiz, R., Du, J., Shepherd, N.D. (2016). Electro-optical performance of molybdenum oxide modified aluminum doped zinc oxide anodes in organic light emitting diodes: A comparison to indium tin oxide. Materials Express. 6 (3) 289–294. American Scientific Publishers.
• Ma, R., Gao, J., Xu, Q., Cui, S., Qiao, X., Du, J., Fan, X. (2016). Eu 2+ promoted formation of molecule-like Ag and enhanced white luminescence of Ag/Eu-codoped oxyfluoride glasses. Journal of Non-Crystalline Solids. 432 348--353. North-Holland.
• Sun, Q., Yang, T., Yang, L., Fan, K., Peng, S., Long, X., Zhou, X., Zu, X., Du, J. (2016). First-principles study on the adsorption and dissociation of H 2 molecules on Be (0001) surfaces. Computational Materials Science. 117 251--258. Elsevier.
• Zhao, J., Ma, R., Chen, X., Kang, B., Qiao, X., Du, J., Fan, X., Ross, U., Roiland, C., Lotnyk, A., Kienle, L., Zhang, X. (2016). From Phase Separation to Nanocrystallization in Fluorosilicate Glasses: Structural Design of Highly Luminescent Glass-Ceramics. Journal of Physical Chemistry C. 120 17726–17732.
• Lu, X., Neeway, J., Ryan, J., Du, J. (2016). Influence of low concentration V and Co oxide doping on the dissolution behaviors of simplified nuclear waste glasses. Journal of Non-Crystalline Solids. 452
• Du, J., Xiang, Y. (2016). Investigating the structure-diffusion-bioactivity relationship of strontium containing bioactive glasses using molecular dynamics based computer simulations. Journal of Non-Crystalline Solids. 432 35–40. Elsevier B.V.. http://dx.doi.org/10.1016/j.jnoncrysol.2015.03.015
• Chattopadhyay, S., Kelly, S.D., Shibata, T., Balasubramanian, M., Srinivasan, S.G., Du, J., Banerjee, R., Ayyub, P. (2016). Local structure, composition, and crystallization mechanism of a model two-phase "composite nanoglass". Journal of Chemical Physics. 144 (6) http://dx.doi.org/10.1063/1.4941334
• Chattopadhyay, S., Kelly, S., Shibata, T., Balasubramanian, M., Srinivasan, S., Du, J., Banerjee, R., Ayyub, P. (2016). Local structure, composition, and crystallization mechanism of a model two-phase ?composite nanoglass?. The Journal of Chemical Physics. 144 (6) 064503. AIP Publishing.
• Rimsza, J.M., Deng, L., Du, J. (2016). Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF). Journal of Non-Crystalline Solids. 431 103–111. Elsevier B.V.. http://dx.doi.org/10.1016/j.jnoncrysol.2015.04.031
• Gao, J., Ma, R., Zhao, J., Xu, Q., Qiao, X., Du, J., Fan, X. (2016). Non-bridging oxygen dependent redox and spectroscopic properties of Cu species in phosphosilicate glasses. Journal of Alloys and Compounds. 664 331--337. Elsevier.
• Ren, M., Du, J. (2016). Structural Origin of the Thermal and Diffusion Behaviors of Lithium Aluminosilicate Crystal Polymorphs and Glasses. Journal of the American Ceramic Society. 11 1–11. http://doi.wiley.com/10.1111/jace.14292
• Sun, W., Du, J. (2016). Structure, energetics, and electronic properties of stacking fault defects in ilmenite-structured ZnTiO3. Modelling and Simulation in Materials Science and Engineering. 24 (6) 065015. IOP Publishing.
• Tian, Y., Du, J., Zu, X., Han, W., Yuan, X., Zheng, W. (2016). UV-induced modification of fused silica: Insights from ReaxFF-based molecular dynamics simulations. AIP Advances. 6 (9) 095312. http://scitation.aip.org/content/aip/journal/adva/6/9/10.1063/1.4963204
• Rimsza, J., Yeon, J., van Duin, A., Du, J. (2016). Water Interactions With Nanoporous Silica: Comparison of ReaxFF and Ab Initio Based Molecular Dynamics Simulations. The Journal of Physical Chemistry C. 120 (43) 24803--24816. American Chemical Society.
• Rimsza, J., Du, J. (2015). Ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica. Journal of the American Ceramic Society. 98 (12) 3748--3757.
• Sun, Q., Ye, Y., Yang, T., Yang, L., Peng, S., Long, X., Zhou, X., Zu, X., Du, J. (2015). Ab initio study of intrinsic defects and diffusion behaviors in solid molecular hydrogens. Other. 88 (12) 332. Springer Berlin Heidelberg.
• Ye, Y., Yang, L., Yang, T., Nie, J., Peng, S., Long, X., Zu, X., Du, J. (2015). Ab initio study of structural and mechanical property of solid molecular hydrogens. Other. 88 (6) 161. Springer Berlin Heidelberg.
• Sun, W., Li, Y., Jha, J.K., Shepherd, N.D., Du, J. (2015). Effect of surface adsorption and non-stoichiometry on the workfunction of ZnO surfaces: A first principles study. Journal of Applied Physics. 117 (16)
• Ma, R., Gao, J., Xu, Q., Cui, S., Qiao, X., Du, J., Fan, X. (2015). Eu2+ promoted formation of molecule-like Ag and enhanced white luminescence of Ag/Eu-codoped oxyfluoride glasses. Journal of Non-Crystalline Solids. Elsevier B.V.. http://dx.doi.org/10.1016/j.jnoncrysol.2015.10.032
• Liu, Q., Wu, G., Wang, M., Zhao, X., Du, J. (2015). High second-order nonlinearity by p-n junction formation in plasma enhanced chemical vapor deposition deposited hydrogenated amorphous silicon thin films. Applied Physics Letters. 106 (6) 16–20.
• Liu, Q., Wu, G., Wang, M., Zhao, X., Du, J. (2015). High second-order nonlinearity by pn junction formation in plasma enhanced chemical vapor deposition deposited hydrogenated amorphous silicon thin films. Applied Physics Letters. 106 (6) 061905. AIP Publishing.
• Chen, C., Du, J. (2015). Lithium Ion Diffusion Mechanism in Lithium Lanthanum Titanate Solid-State Electrolytes from Atomistic Simulations. Journal of the American Ceramic Society. 98 (2) 534--542.
• Du, J. (2015). Molecular Dynamics Simulations of Disordered Materials. 215 157–180. http://link.springer.com/10.1007/978-3-319-15675-0
• Popa, A.C., Stan, G.E., Enculescu, M., Tanase, C., Tulyaganov, D.U., Ferreira, J.M. (2015). Superior biofunctionality of dental implant fixtures uniformly coated with durable bioglass films by magnetron sputtering. Journal of the Mechanical Behavior of Biomedical Materials.
• Rimsza, J.M., Du, J. (2015). Surface reactions and structural evolution of organosilicate glass under Ar plasma bombardment. Computational Materials Science. 110 287–294. Elsevier B.V.. http://dx.doi.org/10.1016/j.commatsci.2015.08.040
• Jha, J.K., Santos-Ortiz, R., Du, J., Shepherd, N.D. (2015). The influence of MoOx gap states on hole injection from aluminum doped zinc oxide with nanoscale MoOx surface layer anodes for organic light emitting diodes. Journal of Applied Physics. 118 (6) 065304. AIP Publishing.
• Kapoor, S., Semitela, \^Angela, Goel, A., Xiang, Y., Du, J., Louren\cco, Ana H, Sousa, D.M., Granja, P.L., Ferreira, Jos\'e MF. (2015). Understanding the composition--structure--bioactivity relationships in diopside (CaO\textperiodcentered MgO\textperiodcentered 2SiO 2)--tricalcium phosphate (3CaO\textperiodcentered P 2 O 5) glass system. Acta Biomaterialia. 15 210--226. Elsevier.
• Kapoor, S., Semitela, A., Goel, A., Xiang, Y., Du, J., Lourenco, A.H., Sousa, D.M., Granja, P.L., Ferreira, J.M. (2015). Understanding the composition-structure-bioactivity relationships in diopside (CaOMgO2SiO2)-tricalcium phosphate (3CaOP2O5) glass system. Acta Biomaterialia. 15 210–226.
• J. Rimsza, J. Kelber, J. Du. (2014).
• W. Sun, V. Ageh, T. Scharf, J. Du. (2014).
• L. B. Skinner, C. J. Benmore, J. K. R. Weber, J. Du, J. Neuefeind, S. K. Tumber, and J. B. Parise. (2014).
• J. R. Rimsza, J. Du. (2014).
• J. K. R. Weber, C. J. Benmore, L. B. Skinner, J. Neuefeind, S. K. Tumber, G. Jennings, L. J. Santodonato, D. Jin, J. Du, J. B. Parise. (2014).
• Kazi, H., Rimsza, J., Du, J., Kelber, J.A. (2014). Ar ions and oxygen plasma interactions of amine terminated organosilicate glass: A combined experimental and ab initio simulations study. Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films. 32 (5) 051301. AVS.
• Santos-Ortiz, R., Jha, J.K., Sun, W., Nyandoto, G., Du, J., Shepherd, N.D. (2014). Defect structure and chemical bonding of p-type ZnO: Sb thin films prepared by pulsed laser deposition. Semiconductor Science and Technology. 29 (11) 115019. IOP Publishing.
• Sun, W., Ageh, V., Mohseni, H., Scharf, T.W., Du, J. (2014). Experimental and Computational Studies on Stacking Faults in Zinc Titanate. Applied Physics Letters. 104 (24) 241903-1 – 241903-5.
• Rimsza, J., Kelber, J., Du, J. (2014). Mechanisms of oxygen plasma damage of amine and methyl terminated organosilicate low-k dielectrics from ab initio molecular dynamics simulations. Journal of Physics D: Applied Physics. 47 (33) 335204. IOP Publishing.
• Jha, J.K., Santos-Ortiz, R., Du, J., Shepherd, N.D. (2014). Semiconductor to metal transition in degenerate ZnO: Al films and the impact on its carrier scattering mechanisms and bandgap for OLED applications. Journal of Materials Science: Materials in Electronics. 25 (3) 1492–1498. Springer US.
• M. Chaudhari, J. Tiley, R. Banerjee, J. Du. (2013).
• C. Bonhomme, C. Gervais, N. Folliet, F. Pourpoint, C. C. Diogo, J. Lao, E. Jallot, J. Lacroix, J.-M. Nedelec, D. Iuga, J. V. Hanna, M. E. Smith, Y. Xiang, J. Du, and D. Laurencin. (2013).
• Y. Xiang, J. Du, M. M. Smedskjaer, J. C. Mauro. (2013).
• F. L. Pasquale, Y. Li, J. Du. J. Kelber. (2013).
• Y. Xiang, J. Du, L. B. Skinner, C. J. Benmore, A. W. Wren, D. J. Boyd and M. R. Towler. (2013).
• Q. Liu, B. Poumellee, R. Cortes and J. Du. (2013).
• C. Zhu, C-C Chen, J. Du, M. R. Sawaya, M. C. Scott, P. Ercius, J. W. Ciston, and J. Miao. (2013).
• Pasquale, F.L., Li, Y., Du, J., Kelber, J.A. (2013). Novel alloy polymers formed from ortho-carborane and benzene or pyridine. Journal of Physics: Condensed Matter. 25 (10) 105801. IOP Publishing.
• 2.C. Bonhomme, C. Gervais, N. Folliet, F. Pourpoint, C. C. Diogo, J. Lao, E. Jallot, J. Lacroix, J.-M. Nedelec, D. Iuga, J. V. Hanna, M. E. Smith, Y. Xiang, J. Du, and D. Laurencin. (2012). 87Sr Solid-State NMR as a Structurally Sensitive Tool for the Investigation of Materials: Antiosteoporotic Pharmaceuticals and Bioactive Glasses.
• 8.J. Mauro and J. Du. (2012). Achieving long time scale simulations of glass-forming systems.
• J. Du, R. Devanathan, L. René Corrales, W. J. Weber. (2012). First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs.
• 6.Q. Liu and J. Du. (2012). Origin of thermally induced second harmonic generation in PbO-B2O3 glasses.
• M. Chaudhari and J. Du. (2012). Reaction mechanisms of oxygen plasma interaction with organosilicate low-k materials containing organic crosslinking groups.
• Chaudhari, M., Singh, A., Gopal, P., Nag, S., Viswanathan, G., Tiley, J., Banerjee, R., Du, J. (2012). Site occupancy of chromium in the $\gamma$′-Ni3Al phase of nickel-based superalloys: a combined 3D atom probe and first-principles study. Philosophical Magazine Letters. 92 (9) 495--506. Taylor \& Francis Group.
• 9.M. Chaudhari, A. Singh, P. Gopal, S. Nag, G.B. Viswanathan, J. Tiley, R. Banerjee and J. Du. (2012). Site occupancy of chromium in the γ'-Ni3Al phase of nickel-based superalloys: a combined 3D atom probe and first-principles study.
• L. Kokou, J. Du. (2012). Structure and lithium ion diffusion in lithium silicate glasses and at their interfaces with lithium lanthanum titanate crystals.
• J. Du and C.-H. Chen. (2012). Structure and lithium ion diffusion in lithium silicate glasses and at their interfaces with lithium lanthanum titanate crystals.
• 1.L. B. Skinner, C. J. Benmore, J. K. R. Weber, S. Tumber, L. Lazareva, J. Neuefeind, L. Santodonato, J. Du, J. B. Parise. (2012). Structure of Molten CaSiO3: Neutron Diffraction Isotope Substitution with Aerodynamic Levitation and Molecular Dynamics Study.
• Kuo, F., Li, Y., Solomon, M., Du, J., Shepherd, N.D. (2012). Workfunction tuning of zinc oxide films by argon sputtering and oxygen plasma: an experimental and computational study. Journal of Physics D: Applied Physics. 45 (6) 065301. IOP Publishing.
• Y. Xiang and J. Du. (2011). "Effect of Strontium Substitution on the Structure of 45S5 Bioglasses".
• J. Du and L. Kokou. (2011). "Europium Environment and Clustering in Europium Doped Silica and Sodium Silicate Glasses".
• M. Chaudhari and J. Du. (2011). "Reaction mechanisms of thermal atomic oxygen interaction with organosilicate low k dielectric materials from ab initio molecular dynamics simulations".
• J. Du, L. Kokou, J. R. Rygel, Y. Chen, C. Pantano, R. Woodman and J. Belcher. (2011). "Structure of Cerium Phosphate Glasses: Molecular Dynamics Simulations".
• J. A. Johnson, C. J. Benmore, D. Holland, J. Du, B. Beuneu and A. Mekki. (2011).  "Influence of Rare-earth Ions on SiO₂-Na₂O-RE₂O₃ Glass Structure".
• J. L. Rygel, Y. Chen, C. G. Pantano, J. Du, L. Kokou, R. Woodman, and J. Belcher. (2011). Local Structure of Cerium in Aluminophosphate and Silicophosphate Glasses.
• J. Du and P. Kroll. (2010). "Electronic structure and interfacial properties of germanium nano-clusters embedded in amorphous silica".
• D. Mei, J. Du and M. Neurock,. (2010). "First-Principles-Based Kinetic Monte Carlo Simulation of Nitric Oxide Reduction over Platinum Nanoparticles under Lean-Burn Conditions".
• C.J. Benmore, J.K.R. Weber, M.C. Wilding, J. Du and J.B. Parise. (2010). "Temperature dependent structural heterogeneity in calcium silicate liquids".
• J. Y. Hwang, A. R. P. Singh, M. Chaudhari, J. Tiley, Y. Zhu, J. Du, and R. Banerjee. (2010). "Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes".
• K. S. Raines, S. Salha, R. L. Sandberg, H. Jiang, J. A. Rodriguez, B. P. Fahimian, H. C. Kapteyn, J. Du and J. Miao. (2010). "Three-dimensional Structure Determination from a Single View".
• J. Du, C. Benmore, L. R. Corrales, R. Hart, R. Weber. (2009). "A molecular dynamics simulation interpretation of neutron and x-ray diffraction measurements on single phase Y2O3–Al2O3 glasses ".
• J. Du. (2009). "Molecular Dynamics Simulations of the Structure and Properties of Low Silica Yttrium Aluminosilicate Glasses".
• Chaudhari, M., Du, J., Behera, S., Manandhar, S., Gaddam, S., Kelber, J.A. (2009). Fundamental mechanisms of oxygen plasma-induced damage of ultralow-k organosilicate materials: The role of thermal P 3 atomic oxygen. Applied Physics Letters. 94 (20) 204102. AIP.
• F. Gao, J. Du, E. J. Bylaska, M. Posselt, W. J. Weber. (2007). "ab initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide".
• J. Du and L. R. Corrales, K. Tsemekhman, J. Bylaska. (2007). "Electron, Hole and Exciton Self-trapping in Germanium-doped Silica Glass from DFT Calculations with Self-interaction Correction".
• J. Du and L. R. Corrales. (2007). "Erbium Implantation in Silica Glass Studied by Molecular Dynamics Simulation".
• R. Devanathan, P. Durham, J. Du, L. R. Corrales, E. M. Bringa. (2007). "Molecular DynamicsSimulation of Amorphization of Forsterite by Cosmic Rays".
• J. Du and L. R. Corrales. (2007). "Understanding Lanthanum Aluminate Glass Structure by Correlating Molecular Dynamics Simulation Results with Neutron and X-Ray Scattering Data".
• J. Du and L. R. Corrales. (2006). "ab initio Molecular Dynamics Study of the Structure, Dynamics, and Electronic Properties of Lithium Disilicate Melt and Glass".
• L. R. Corrales and J. Du. (2006). "Characterization of Ion Distributions near the Surface of Sodium Containing and Sodium Depleted Calcium Aluminosilicate Glass Melts".
• J. Du and L. R. Corrales. (2006). "Characterization the Structural and Electronic Properties of Crystalline Lithium Silicates from DFT Calculations".
• J. Du and L. R. Corrales. (2006). "Compositional Dependence of the First Sharp Diffraction Peaks of Alkali Silicate Glasses".
• J. Du, R. Devanathan, L. R. Corrales, W. J. Webber, and A. N. Cormack. (2006). "Short- and Medium-range Structure of Amorphous Zircon from Molecular Dynamics Simulations".
• J. Walker, A. Michtich, J. Du, N. Karkare, S. Saha. (2005). "A Bioglass Based Bone Substitute Material: A Preliminary Study".
• J. Du and A. N. Cormack. (2005). "Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surface,".
• J. Du and L. R. Corrales. (2005). "The First Sharp Diffraction Peaks in Silicate Glasses: Structure and Scattering Length Dependence".
• J. Du and A. N. Cormack. (2005). "The Structure of Erbium Doped Sodium Silicate Glasses,".
• L. R. Corrales and J. Du. (2005). "Thermal Kinetics of Glass Simulations".
• J. Du and A. N. Cormack. (2004). "The Medium Range Structure of Sodium Silicate Glasses,".
• A. N. Cormack, J. Du, and T. R. Zeitler. (2003). "Sodium Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations,".
• A. N. Cormack, J. Du, and Z. R. Todd. (2002). "Alkali Ion Migration Mechanisms in Silicate Glasses Probed by Molecular Dynamics Simulations,".
• M. Montorsi, C. Leonelli, M. C. Menziani, J. Du, and A. N. Cormack. (2002). "Molecular DynamicsStudy of Zirconia Containing Glasses,".
• J. Du and A. N. Cormack. (2002). "Structure Study of Rare Earth Doped Vitreous Silica by Molecular Dynamics Simulation,".
• A. N. Cormack and J. Du. (2001). "Molecular Dynamics Simulation of Soda-Lime-Silicate Glasses,".
• J. Yu, X. Zhao, J. Du, and W. Chen. (2000). "Preparation, Microstructure and Photocatalytic Activity of the Porous TiO2 Anatase Coating by Sol-Gel Processing,".
• K. Xie, J. Zhang, J. Du, and X. Zhao. (1999). "Glass Formation of As2Te3 Based Novel Chalcohalide Glasses,".
• J. Zhang, J. Du, X. Zhao, and K. Xie. (1999). "Structure Stduy of Ge-As-Te Glass by X-Ray Diffraction and Reverse Monte Carlo Computer Simulation,".
• J. Du, W. Lin, and X. Zhao. (1999). "The Preparation and Optical Properties of Silver Containing Polarizing Glasses,".
• J. Du, J. Zhang, and X. Zhao. (1998). "Structural Study of Chalcogenide Glasses by Reverse Monte Carlo Computer Simulation,".
• J. Du and X. Zhao. (1997). "The Influence of the Copper Valence on the Properties of Sb2Se3-Cu2Se-CuI Chalcohalide Glasses,".

Other

• Rimsza, J., Du, J. (2018). Nanoporous Silica Gel Structures and Evolution from Reactive Force Field-Based Molecular Dynamics Simulations. npj Mater. Degrad.
• Gin, St\'ephane, Ryan, J.V., Kerisit, S\'ebastien, Du, J. (2018). Simplifying a solution to a complex puzzle. Nature Publishing Group.
• Rimsza, J.M., Li, Y., Pasquale, F., Kelber, J.A., Du, J. (2015). Chemical bonding in carborane/aromatic co-polymers: a first-principles analysis of experimental photoemission spectra. Molecular Simulation. 00 1. Taylor & Francis. http://dx.doi.org/10.1080/08927022.2015.1007055
• Massobrio, C., Du, J., Bernasconi, M., Salmon, P.S. (2015). Molecular Dynamics Simulations of Disordered Materials: From Network Glasses to Phase-Change Memory Alloys. Springer.
• Cundari, T., Du, J., Srinivasan, S., Wilson, A.K. (2012). Special issue: Applications of computational chemistry in materials science and materials chemistry Preface. ELSEVIER SCIENCE BV PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS.

Technical Report

• Du, J., Rimsza, J., Deng, L., Lu, X., Ren, M., Sun, W. (2018). Molecular Dynamics-based Simulations of Bulk/Interfacial Structures and Diffusion Behaviors in Nuclear Waste Glasses. Univ. of North Texas, Denton, TX (United States).
• Viswanathan, G., Tiley, J., Chaudhari, M., Singh, A., Gopal, P., Nag, S., Banerjee, R., Du, J. (2011). Site Occupancy of Chrome in the Gamma Prime Phase Ni3Al: An Integrated Computational and Experimental Study (Preprint). AIR FORCE RESEARCH LAB WRIGHT-PATTERSON AFB OH MATERIALS AND MANUFACTURING DIRECTORATE.

Contracts, Grants and Sponsored Research

Contract

• Dahotre, N. (Co-Principal), Mishra, R.S. (Principal), Reidy, R.F. (Co-Principal), Young, M.L. (Co-Principal), Banerjee, R. (Co-Principal), Scharf, T.W. (Co-Principal), Srivilliputhur, S.G. (Co-Principal), Du, J. (Co-Principal), Xia, Z. (Co-Principal), Mukherjee, S. (Co-Principal), Voevodin, A.A. (Co-Principal), "Technical Proposal for Advanced Ballistics Technology: A Mechanisms-based Approach to Designing Materials Systems for Enhanced Dynamic Performance," sponsored by US Army Research Laboratory, Federal, $2000000 Funded. (2018 - 2020).
• Mishra, R.S. (Principal), Banerjee, R. (Co-Principal), Dahotre, N.B. (Co-Principal), Du, J. (Co-Principal), Mukherjee, S. (Co-Principal), Reidy, R.F. (Co-Principal), Scharf, T.W. (Co-Principal), Srivilliputhur, S.G. (Co-Principal), Verbeck, G.F. (Co-Principal), Voevodin, A.A. (Co-Principal), Xia, Z. (Co-Principal), Young, M.L. (Co-Principal), "Technical Proposal for Advanced Ballistics Technology: A Mechanisms-based Approach to Designing Materials Systems for Enhanced Dynamic Performance," sponsored by US Army Research Laboratory - ARL, Federal, $1000000 Funded. (2018 - 2020).

Grant - Research

• Xiao, T. (Principal), Ding, J. (Co-Principal), Albert, M.V. (Supporting), Alam, Z.S. (Supporting), Hartmann, F. (Supporting), Wang, Y. (Supporting), Liang, L. (Supporting), Chen, H. (Supporting), Du, J. (Supporting), Azad, R.K. (Supporting), "NSF REU site: Beyond Language: Training to Create and Share Vector Embeddings across Application," sponsored by NSF, Federal, $403547 Funded. (2023 - 2025).
• Du, J., "Novel Phosphate Waste Forms to Enable Efficient Dehalogenation and Immobilization of Salt Waste," sponsored by DOE ARPA-E, Federal, $1050000 Funded. (2022 - 2025).
• Cundari, T.R. (Principal), Du, J. (Co-Principal), Yan, H. (Co-Principal), "MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling," sponsored by National Science Foundation, Federal, $686389 Funded. (2021 - 2024).
• Du, J. (Principal), "DOE EFRC "Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD)," sponsored by Department of Energy, Federal, $695119 Funded. (2016 - 2022).
• Du, J. (Principal), "Simulations of multicomponent oxide glasses and glass/water reactions," sponsored by Asahi Glass Coorp., International, $355000 Funded. (2017 - 2021).
• Du, J. (Principal), "GOALI: Collaborative Research: Understanding Composition-Structure-Chemical Durability Relationships in Multicomponent Oxide Glasses: Influence of Mixed Network Former Effect," sponsored by National Science Foundation, Federal, $317596 Funded. (2015 - 2021).
• Du, J. (Principal), "Understanding Fundamental Science Governing the Development and Performance of Nuclear Waste Glasses," sponsored by Department of Energy, Federal, $495000 Funded. (2016 - 2020).
• Omary, M.A. (Principal), Slaughter, L.M. (Co-Principal), Du, J. (Co-Principal), "Mesoscale Integrated Temporally-Triggered Heterostructures with Remote Indicating Luminescence (MITHRIL)," sponsored by Intelligence Advanced Research Projects Agency (IARPA), subcontract via Leidos, Inc., Federal, $304717 Funded. (2018 - 2019).
• Shepherd, N.D., Du, J., Voevodin, A.A., "Pulsed laser deposition of 2D materials," sponsored by AMMPI, University of North Texas, $15000 Funded. (2016 - 2017).
• Du, J. (Principal), "Molcular Dynamics Based Simulations of Bulk/Interfacial Structures and Diffusion Behaviors in Nuclear Waste Glasses," sponsored by Department of Energy, Federal, $565000 Funded. (2014 - 2017).
• Du, J. (Principal), "GOALI/Collaborative: Impact of Mixed Network Formers on the Structure and Properties of Oxide Glasses," sponsored by National Science Foundation, Federal, $363745 Funded. (2011 - 2017).
• Shepherd, N. (Principal), Du, J. (Co-Principal), "Workfunction Modification of ZnO anodes for second generation OLED," sponsored by NSF, Federal, $298535 Funded. (2012 - 2016).
• Shepherd, N.D. (Principal), Du, J. (Co-Principal), "EAGER: Workfunction modification of ZnO for anode applications in second generation OLEDs for solid state lighting," sponsored by NSF, Federal, $74980 Funded. (2010 - 2011).
• Cisneros, G.A. (Principal), Yan, H. (Co-Principal), Du, J. (Co-Principal), Andreussi, O. (Co-Principal), Cundari, T.R. (Co-Principal), "MRI: Acquisition of a High Performance Hybrid Computer Cluster for Computational Modeling," sponsored by National Science Foundation, FED, Funded. (2021 - 2024).
• Du, J. (Principal), "Electromechanics of Bioinspired Switchable-Surface Nanocomposites," sponsored by National Science Foundation, FED, Funded. (2017 - 2022).
• Du, J. (Principal), "Center for Performance and Design of Nuclear Waste Forms and Containers (WastePD)," sponsored by The Ohio State University, NFP, Funded. (2016 - 2022).
• Du, J. (Principal), "AGC-UNT collaborative research project on simulations of multicomponent oxide glasses and glass/water reactions," sponsored by AGC, Inc., IND, Funded. (2017 - 2022).
• Du, J. (Co-Principal), Young, M.L. (Principal), Dahotre, N.B. (Co-Principal), Shepherd, N.D. (Principal), Banerjee, R. (Principal), Mishra, R.S. (Principal), Reidy, R.F. (Principal), Srivilliputhur, S.G. (Principal), Mukherjee, S. (Principal), Scharf, T.W. (Principal), Jiang, Y. (Principal), Xia, Z. (Principal), "Technical Proposal for Advanced Ballistics Technology: A Mechanisms-based Approach to Designing Materials Systems for Enhanced Dynamic Performance," sponsored by U.S. Army Research Laboratory, FED, Funded. (2018 - 2022).
• Du, J. (Principal), "Simulations of multicomponent oxide glasses and glass/water reactions," sponsored by Asahi Glass Coorp., International, Funded. (2017 - 2021).
• Du, J. (Principal), "GOALI:COLLABORATIVE RESEARCH: Understanding Composition Structure-Chemical Durability Relationships in Multicomponent Oxide Glasses: Influence of Mixed Network Former," sponsored by National Science Foundation, FED, Funded. (2015 - 2021).
• Du, J. (Co-Principal), Slaughter, L.M. (Principal), "Ithildin: Metal-Inorganic Frameworks (MIFs) for Remediation and Sensing of TICs, CWAs and Explosives," sponsored by Leidos, IND, Funded. (2018 - 2019).
• Omary, M.A. (Principal), Slaughter, L.M. (Co-Principal), Du, J. (Co-Principal), "Mesoscale Integrated Temporally-Triggered Heterostructures with Remote Indicating Luminescence (MITHRIL)," sponsored by Intelligence Advanced Research Projects Agency (IARPA), subcontract via Leidos, Inc., Federal, Funded. (2018 - 2019).
• Du, J. (Principal), "Understanding Fundamental Science Governing the Development and Performance of Nuclear Waste Glasses," sponsored by Rutgers University - New Brunswick, NFP, Funded. (2016 - 2019).
• Du, J. (Principal), "Molecular Dynamics-Based Simulations of Bulk/Interfacial Structures and Diffusion Behaviors in Nuclear Waste Glasses," sponsored by U.S. Department of Energy, FED, Funded. (2014 - 2017).
• Du, J. (Principal), "GOALI/Collaborative: Impact of Mixed Network Formers on the Structure and Properties of Oxide Glasses," sponsored by National Science Foundation, FED, Funded. (2011 - 2017).
• Du, J. (Co-Principal), Mishra, R.S. (Principal), Xia, Z. (Principal), "Engineered Materials and Materials Designs of Engineered Materials (EMMDEM)," sponsored by Northeastern University, NFP, Funded. (2015 - 2017).
• Du, J. (Co-Principal), Shepherd, N.D. (Principal), "Workfunction Modification of ZnO Anodes for Second Generation OLEDs," sponsored by National Science Foundation, FED, Funded. (2012 - 2016).
• Needleman, A. (Co-Principal), Wilson, A.K. (Co-Principal), Banerjee, R. (Principal), Scharf, T.W. (Co-Principal), "Institute for Science and Engineering Simulation," sponsored by Air Force Research Laboratory, FED, Funded. (2008 - 2016).