| Year |
Citation |
Score |
| 2022 |
Kalahe J, Ono M, Urata S, Du J. 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: 5326-5342. PMID 35822860 DOI: 10.1021/acs.jpcb.2c02292 |
0.371 |
|
| 2022 |
Kuo PH, Du J. Atomistic Understanding of Ion Exchange Strengthening of Boroaluminosilicate Glasses: Insights from Molecular Dynamics Simulations and QSPR Analysis. The Journal of Physical Chemistry. B. 126: 2060-2072. PMID 35201778 DOI: 10.1021/acs.jpcb.1c10928 |
0.35 |
|
| 2021 |
Lu X, Deng L, Saslow SA, Liu H, Benmore CJ, Parruzot BP, Reiser JT, Kim SH, Ryan JV, Vienna JD, Du J. Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study. The Journal of Physical Chemistry. B. PMID 34726409 DOI: 10.1021/acs.jpcb.1c07134 |
0.348 |
|
| 2020 |
Almahmoud K, Mahadevan T, Barhemmati-Rajab N, Du J, Bostanci H, Zhao W. Investigation of thermal transport properties in pillared-graphene structure using nonequilibrium molecular dynamics simulations Mrs Communications. 10: 506-511. DOI: 10.1557/Mrc.2020.58 |
0.332 |
|
| 2020 |
Barhemmati-Rajab N, Mahadevan T, Du J, Zhao W. Thermal transport properties enhancement of paraffin via encapsulation into boron nitride nanotube: a molecular dynamics study Mrs Communications. 10: 475-481. DOI: 10.1557/Mrc.2020.49 |
0.311 |
|
| 2020 |
Thiruvilla MS, Du J. Atomic and micro‐structure features of nanoporous aluminosilicate glasses from reactive molecular dynamics simulations Journal of the American Ceramic Society. DOI: 10.1111/Jace.17465 |
0.385 |
|
| 2020 |
Mahadevan TS, Du J. Hydration and reaction mechanisms on sodium silicate glass surfaces from molecular dynamics simulations with reactive force fields Journal of the American Ceramic Society. 103: 3676-3690. DOI: 10.1111/Jace.17059 |
0.353 |
|
| 2020 |
Deng L, Urata S, Takimoto Y, Miyajima T, Hahn SH, Duin ACTv, Du J. Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations Journal of the American Ceramic Society. 103: 1600-1614. DOI: 10.1111/Jace.16837 |
0.385 |
|
| 2020 |
Zhao J, Nienhuis ET, McCloy JS, Du J. Structures of fluoride containing aluminosilicate low activity nuclear waste glasses: A molecular dynamics simulations study Journal of Non-Crystalline Solids. 550: 120379. DOI: 10.1016/J.Jnoncrysol.2020.120379 |
0.433 |
|
| 2020 |
Du J, Rino JP, Massobrio C, Cormack AN. Challenges and opportunities of atomistic simulations for glass and amorphous materials Journal of Non-Crystalline Solids. 547: 120270. DOI: 10.1016/J.Jnoncrysol.2020.120270 |
0.36 |
|
| 2020 |
Lu X, Du J. Quantitative structure-property relationship (QSPR) analysis of calcium aluminosilicate glasses based on molecular dynamics simulations Journal of Non-Crystalline Solids. 530: 119772. DOI: 10.1016/J.Jnoncrysol.2019.119772 |
0.43 |
|
| 2020 |
Zhao Y, Du J, Qiao X, Cao X, Zhang C, Xu G, Liu Y, Peng S, Han G. Ionic self-diffusion of Na2O–Al2O3–SiO2 glasses from molecular dynamics simulations Journal of Non-Crystalline Solids. 527: 119734. DOI: 10.1016/J.Jnoncrysol.2019.119734 |
0.417 |
|
| 2019 |
Mahadevan TS, Sun W, Du J. Development of Water Reactive Potentials for Sodium Silicate Glasses. The Journal of Physical Chemistry. B. PMID 31033296 DOI: 10.1021/Acs.Jpcb.9B02216 |
0.377 |
|
| 2019 |
Zhao J, Xu X, Li P, Li X, Chen D, Qiao X, Du J, Qian G, Fan X. Structural Origins of RF/NaRF Nanocrystals Precipitation from Phase Separated SiO-AlO-RF-NaF Glasses: A Molecular Dynamics Simulation Study. The Journal of Physical Chemistry. B. PMID 30864448 DOI: 10.1021/Acs.Jpcb.9B01674 |
0.42 |
|
| 2019 |
Lu X, Deng L, Gin S, Du J. A Quantitative Structure-Property Relationship (QSPR) Analysis of ZrO2-Containing Soda-Lime Borosilicate Glasses. The Journal of Physical Chemistry. B. PMID 30638378 DOI: 10.1021/Acs.Jpcb.8B11108 |
0.447 |
|
| 2019 |
Shi C, Alderman OLG, Berman D, Du J, Neuefeind J, Tamalonis A, Weber JKR, You J, Benmore CJ. The Structure of Amorphous and Deeply Supercooled Liquid Alumina Frontiers in Materials. 6. DOI: 10.3389/Fmats.2019.00038 |
0.378 |
|
| 2019 |
Fortino M, Berselli A, Stone‐Weiss N, Deng L, Goel A, Du J, Pedone A. Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT‐GIPAW calculations Journal of the American Ceramic Society. 102: 7225-7243. DOI: 10.1111/Jace.16655 |
0.303 |
|
| 2019 |
Sun W, Du J. Interfacial structures of spinel crystals with borosilicate nuclear waste glasses from molecular dynamics simulations Journal of the American Ceramic Society. 102: 4583-4601. DOI: 10.1111/Jace.16374 |
0.394 |
|
| 2019 |
Sun W, Du J. Local ordering and interfacial structure between spinel crystal and aluminosilicate glasses from molecular dynamics simulations International Journal of Applied Glass Science. 10: 41-56. DOI: 10.1111/Ijag.12554 |
0.395 |
|
| 2019 |
Kuo PH, Du J. Lithium Ion Diffusion Mechanism and Associated Defect Behaviors in Crystalline Li1+xAlxGe2-x(PO4)3 Solid State Electrolytes Journal of Physical Chemistry C. 123: 27385-27398. DOI: 10.1021/Acs.Jpcc.9B08390 |
0.349 |
|
| 2019 |
Deng L, Miyatani K, Amma S, Suehara M, Ono M, Yamamoto Y, Urata S, Du J. Reaction Mechanisms and Interfacial Behaviors of Sodium Silicate Glass in an Aqueous Environment from Reactive Force Field-Based Molecular Dynamics Simulations Journal of Physical Chemistry C. 123: 21538-21547. DOI: 10.1021/Acs.Jpcc.9B05030 |
0.367 |
|
| 2019 |
Lu X, Ren M, Deng L, Benmore CJ, Du J. 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. DOI: 10.1016/J.Jnucmat.2018.12.041 |
0.447 |
|
| 2019 |
Kuo P, Du J. Crystallization behavior of Li1+xAlxGe2-x(PO4)3 glass-ceramics: Effect of composition and thermal treatment Journal of Non-Crystalline Solids. 525: 119680. DOI: 10.1016/J.Jnoncrysol.2019.119680 |
0.333 |
|
| 2019 |
Kerisit S, Du J. Monte Carlo simulation of borosilicate glass dissolution using molecular dynamics-generated glass structures Journal of Non-Crystalline Solids. 522: 119601. DOI: 10.1016/J.Jnoncrysol.2019.119601 |
0.419 |
|
| 2019 |
Lu X, Sun R, Huang L, Ryan JV, Vienna JD, Du J. Effect of vanadium oxide addition on thermomechanical behaviors of borosilicate glasses: Toward development of high crack resistant glasses for nuclear waste disposal Journal of Non-Crystalline Solids. 515: 88-97. DOI: 10.1016/J.Jnoncrysol.2019.04.009 |
0.34 |
|
| 2019 |
Ren M, Cheng JY, Jaccani SP, Kapoor S, Youngman RE, Huang L, Du J, Goel A. 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. DOI: 10.1016/J.Jnoncrysol.2018.10.053 |
0.423 |
|
| 2019 |
Zhao J, Xu X, Chen X, Xu Q, Luo Z, Qiao X, Du J, Fan X, Qian G. A structure model for phase separated fluoroaluminosilicate glass system by molecular dynamic simulations Journal of the European Ceramic Society. 39: 5018-5029. DOI: 10.1016/J.Jeurceramsoc.2019.06.042 |
0.433 |
|
| 2019 |
Cavillon M, Faugas B, Zhao J, Kucera C, Kukuoz B, Dragic P, Qiao X, Du J, Ballato J. Investigation of the structural environment and chemical bonding of fluorine in Yb-doped fluorosilicate glass optical fibres The Journal of Chemical Thermodynamics. 128: 119-126. DOI: 10.1016/J.Jct.2018.08.016 |
0.378 |
|
| 2019 |
Clayton JD, Rubink WS, Ageh V, Choudhuri D, Chen RR, Du J, Scharf TW. Deformation and Failure Mechanics of Boron Carbide-Titanium Diboride Composites at Multiple Scales Jom. 71: 2567-2575. DOI: 10.1007/S11837-019-03548-Y |
0.322 |
|
| 2018 |
Gin S, Collin M, Jollivet P, Fournier M, Minet Y, Dupuy L, Mahadevan T, Kerisit S, Du J. Dynamics of self-reorganization explains passivation of silicate glasses. Nature Communications. 9: 2169. PMID 29867088 DOI: 10.1038/S41467-018-04511-2 |
0.405 |
|
| 2018 |
Ren M, Lu X, Deng L, Kuo PH, Du J. BO/SiO substitution effect on structure and properties of NaO-CaO-SrO-PO-SiO bioactive glasses from molecular dynamics simulations. Physical Chemistry Chemical Physics : Pccp. PMID 29750226 DOI: 10.1039/C7Cp08358K |
0.427 |
|
| 2018 |
Petracovschi E, Calvez L, Cormier L, LE Coq D, Du J. Short and medium range structures of 80GeSe2-20Ga2Se3 chalcogenide glasses. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 29443001 DOI: 10.1088/1361-648X/Aaaf36 |
0.392 |
|
| 2018 |
Lu X, Deng L, Huntley C, Ren M, Kuo PH, Thomas T, Chen J, Du J. 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. PMID 29390190 DOI: 10.1021/Acs.Jpcb.7B12127 |
0.454 |
|
| 2018 |
Deng L, Du J. 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: 024504. PMID 29331143 DOI: 10.1063/1.5007083 |
0.439 |
|
| 2018 |
Hahn SH, Rimsza J, Criscenti L, Sun W, Deng L, Du J, Liang T, Sinnott SB, van Duin ACT. Development of a ReaxFF Reactive Force Field for NaSiOx/Water Systems and Its Application to Sodium and Proton Self-Diffusion The Journal of Physical Chemistry C. 122: 19613-19624. DOI: 10.1021/Acs.Jpcc.8B05852 |
0.349 |
|
| 2018 |
Collin M, Gin S, Dazas B, Mahadevan T, Du J, Bourg IC. 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: 17764-17776. DOI: 10.1021/Acs.Jpcc.8B03902 |
0.374 |
|
| 2018 |
Mahadevan TS, Du J. Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials Journal of Physical Chemistry C. 122: 9875-9885. DOI: 10.1021/Acs.Jpcc.7B12653 |
0.313 |
|
| 2018 |
Tian Y, Du J, Hu D, Zheng W, Han W. Densification effects on porous silica: A molecular dynamics study Scripta Materialia. 149: 58-61. DOI: 10.1016/J.Scriptamat.2018.02.007 |
0.388 |
|
| 2018 |
Barclay JD, Okobiah O, Deng L, Sengphanlaya T, Du J, Reidy RF. High temperature water as a clean and etch of low-k and SiO2 films Microelectronic Engineering. 196: 54-58. DOI: 10.1016/J.Mee.2018.04.016 |
0.311 |
|
| 2018 |
Lu X, Deng L, Du J. Effect of ZrO2 on the structure and properties of soda-lime silicate glasses from molecular dynamics simulations Journal of Non-Crystalline Solids. 491: 141-150. DOI: 10.1016/J.Jnoncrysol.2018.04.013 |
0.449 |
|
| 2018 |
Dong B, Echeverria E, Oyelade A, Converse D, Silva J, Rimsza J, Du J, Driver M, Hayworth B, Shao N, Gao Y, Mei W, Dowben P, Kelber J. 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. DOI: 10.1016/J.Elspec.2017.12.003 |
0.308 |
|
| 2018 |
Sun W, Jha JK, Shepherd ND, Du J. Interface structures of ZnO/MoO3 and their effect on workfunction of ZnO surfaces from first principles calculations Computational Materials Science. 141: 162-169. DOI: 10.1016/J.Commatsci.2017.09.031 |
0.317 |
|
| 2018 |
Li X, Chen D, Huang F, Chang G, Zhao J, Qiao X, Xu X, Du J, Yin M. Phase-Selective Nanocrystallization of NaLnF4
in Aluminosilicate Glass for Random Laser and 940 nm LED-Excitable Upconverted Luminescence Laser & Photonics Reviews. 12: 1800030. DOI: 10.1002/Lpor.201800030 |
0.327 |
|
| 2017 |
Stone-Weiss N, Pierce EM, Youngman RE, Gulbiten O, Smith NJ, Du J, Goel A. Understanding the structural drivers governing glass - water interactions in borosilicate based model bioactive glasses. Acta Biomaterialia. PMID 29127067 DOI: 10.1016/J.Actbio.2017.11.006 |
0.39 |
|
| 2017 |
Deskins NA, Du J, Rao P. The structural and electronic properties of reduced amorphous titania. Physical Chemistry Chemical Physics : Pccp. PMID 28695939 DOI: 10.1039/C7Cp02940C |
0.374 |
|
| 2017 |
Tian Y, Du J, Han W, Zu X, Yuan X, Zheng W. 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: 054504. PMID 28178821 DOI: 10.1063/1.4975162 |
0.304 |
|
| 2017 |
Lu X, Schreiber DK, Neeway JJ, Ryan JV, Du J. Effects of optical dopants and laser wavelength on atom probe tomography analyses of borosilicate glasses Journal of the American Ceramic Society. 100: 4801-4815. DOI: 10.1111/Jace.14987 |
0.303 |
|
| 2017 |
Ren M, Deng L, Du J. Surface structures of sodium borosilicate glasses from molecular dynamics simulations Journal of the American Ceramic Society. 100: 2516-2524. DOI: 10.1111/Jace.14654 |
0.403 |
|
| 2017 |
Li H, Charpentier T, Du J, Vennam S. Composite reinforcement: Recent development of continuous glass fibers International Journal of Applied Glass Science. 8: 23-36. DOI: 10.1111/Ijag.12261 |
0.317 |
|
| 2017 |
Rimsza JM, Du J. Interfacial Structure and Evolution of the Water-Silica Gel System by Reactive Force Field Based Molecular Dynamics Simulations Journal of Physical Chemistry C. 121: 11534-11543. DOI: 10.1021/Acs.Jpcc.7B02734 |
0.391 |
|
| 2017 |
Ren M, Deng L, Du J. 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. DOI: 10.1016/J.Jnoncrysol.2017.09.030 |
0.463 |
|
| 2017 |
Lu X, Deng L, Kuo P, Ren M, Buterbaugh I, Du J. Effects of boron oxide substitution on the structure and bioactivity of SrO-containing bioactive glasses Journal of Materials Science. 52: 8793-8811. DOI: 10.1007/S10853-017-0836-9 |
0.442 |
|
| 2016 |
Chattopadhyay S, Kelly SD, Shibata T, Balasubramanian M, Srinivasan SG, Du J, Banerjee R, Ayyub P. Local structure, composition, and crystallization mechanism of a model two-phase "composite nanoglass". The Journal of Chemical Physics. 144: 064503. PMID 26874493 DOI: 10.1063/1.4941334 |
0.386 |
|
| 2016 |
Ren M, Du J. Structural Origin of the Thermal and Diffusion Behaviors of Lithium Aluminosilicate Crystal Polymorphs and Glasses Journal of the American Ceramic Society. DOI: 10.1111/Jace.14292 |
0.371 |
|
| 2016 |
Tian Y, Du J, Zu X, Han W, Yuan X, Zheng W. UV-induced modification of fused silica: Insights from ReaxFF-based molecular dynamics simulations Aip Advances. 6. DOI: 10.1063/1.4963204 |
0.345 |
|
| 2016 |
Rimsza JM, Yeon J, Duin ACTv, Du J. Water Interactions with Nanoporous Silica: Comparison of ReaxFF and ab Initio based Molecular Dynamics Simulations Journal of Physical Chemistry C. 120: 24816. DOI: 10.1021/Acs.Jpcc.6B07939 |
0.382 |
|
| 2016 |
Zhao J, Ma R, Chen X, Kang B, Qiao X, Du J, Fan X, Ross U, Roiland C, Lotnyk A, Kienle L, Zhang X. From Phase Separation to Nanocrystallization in Fluorosilicate Glasses: Structural Design of Highly Luminescent Glass-Ceramics Journal of Physical Chemistry C. 120: 17726-17732. DOI: 10.1021/Acs.Jpcc.6B05796 |
0.429 |
|
| 2016 |
Deng L, Du J. 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. DOI: 10.1016/J.Jnoncrysol.2016.09.021 |
0.45 |
|
| 2016 |
Lu X, Neeway JJ, Ryan JV, Du J. Influence of low concentration V and Co oxide doping on the dissolution behaviors of simplified nuclear waste glasses Journal of Non-Crystalline Solids. 452: 161-168. DOI: 10.1016/J.Jnoncrysol.2016.08.026 |
0.373 |
|
| 2016 |
Rimsza JM, Deng L, Du J. Molecular dynamics simulations of nanoporous organosilicate glasses using Reactive Force Field (ReaxFF) Journal of Non-Crystalline Solids. 431: 103-111. DOI: 10.1016/J.Jnoncrysol.2015.04.031 |
0.426 |
|
| 2016 |
Du J, Xiang Y. 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. DOI: 10.1016/J.Jnoncrysol.2015.03.015 |
0.368 |
|
| 2015 |
Kapoor S, Semitela Â, Goel A, Xiang Y, Du J, Lourenço AH, Sousa DM, Granja PL, Ferreira JM. Understanding the composition-structure-bioactivity relationships in diopside (CaO·MgO·2SiO₂)-tricalcium phosphate (3CaO·P₂O₅) glass system. Acta Biomaterialia. 15: 210-26. PMID 25578990 DOI: 10.1016/J.Actbio.2015.01.001 |
0.412 |
|
| 2015 |
Ye Y, Yang L, Yang T, Nie J, Peng S, Long X, Zu X, Du J. Ab initio study of structural and mechanical property of solid molecular hydrogens European Physical Journal B. 88. DOI: 10.1140/Epjb/E2015-60042-5 |
0.351 |
|
| 2015 |
Rimsza JM, Du J. Ab initio Molecular Dynamics Simulations of the Hydroxylation of Nanoporous Silica Journal of the American Ceramic Society. 98: 3748-3757. DOI: 10.1111/Jace.13731 |
0.387 |
|
| 2015 |
Chen C, Du J. Lithium Ion Diffusion Mechanism in Lithium Lanthanum Titanate Solid‐State Electrolytes from Atomistic Simulations Journal of the American Ceramic Society. 98: 534-542. DOI: 10.1111/Jace.13307 |
0.366 |
|
| 2015 |
Rimsza JM, Li Y, Pasquale F, Kelber J, Du J. Chemical bonding in carborane/aromatic co-polymers: a first-principles analysis of experimental photoemission spectra Molecular Simulation. DOI: 10.1080/08927022.2015.1007055 |
0.324 |
|
| 2015 |
Rimsza JM, Du J. Surface reactions and structural evolution of organosilicate glass under Ar plasma bombardment Computational Materials Science. 110: 287-294. DOI: 10.1016/J.Commatsci.2015.08.040 |
0.355 |
|
| 2014 |
Skinner LB, Benmore CJ, Weber JK, Du J, Neuefeind J, Tumber SK, Parise JB. Low cation coordination in oxide melts. Physical Review Letters. 112: 157801. PMID 24785072 DOI: 10.1103/Physrevlett.112.157801 |
0.336 |
|
| 2014 |
Kazi H, Rimsza J, Du J, Kelber J. Ar ions and oxygen plasma interactions of amine terminated organosilicate glass: A combined experimental and ab initio simulations study Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 32. DOI: 10.1116/1.4890119 |
0.352 |
|
| 2014 |
Rimsza JM, Du J. Structural and Mechanical Properties of Nanoporous Silica Journal of the American Ceramic Society. 97: 772-781. DOI: 10.1111/Jace.12707 |
0.405 |
|
| 2014 |
Rimsza JM, Kelber JA, Du J. 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. DOI: 10.1088/0022-3727/47/33/335204 |
0.339 |
|
| 2014 |
Karimi H, Zhang Y, Cui S, Ma R, Li G, Wang Q, Zhao J, Qiao X, Du J, Fan X. Spectroscopic properties of Eu-doped oxynitride glass–ceramics for white light LEDs Journal of Non-Crystalline Solids. 406: 119-126. DOI: 10.1016/J.Jnoncrysol.2014.10.003 |
0.331 |
|
| 2014 |
Kokou L, Du J. Short- and medium-range structures of cerium aluminophosphate glasses: A molecular dynamics study Journal of Non-Crystalline Solids. 403: 67-79. DOI: 10.1016/J.Jnoncrysol.2014.07.014 |
0.433 |
|
| 2014 |
Broglia G, Mugoni C, Du J, Siligardi C, Montorsi M. Lithium vanado-phosphate glasses: Structure and dynamics properties studied by molecular dynamics simulations Journal of Non-Crystalline Solids. 403: 53-61. DOI: 10.1016/J.Jnoncrysol.2014.07.003 |
0.395 |
|
| 2014 |
Weber JKR, Benmore CJ, Skinner LB, Neuefeind J, Tumber SK, Jennings G, Santodonato LJ, Jin D, Du J, Parise JB. Measurements of liquid and glass structures using aerodynamic levitation and in-situ high energy x-ray and neutron scattering Journal of Non-Crystalline Solids. 383: 49-51. DOI: 10.1016/J.Jnoncrysol.2013.03.035 |
0.317 |
|
| 2013 |
Xiang Y, Du J, Smedskjaer MM, Mauro JC. Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations. The Journal of Chemical Physics. 139: 044507. PMID 23901993 DOI: 10.1063/1.4816378 |
0.455 |
|
| 2013 |
Zhu C, Chen CC, Du J, Sawaya MR, Scott MC, Ercius P, Ciston J, Miao J. Towards three-dimensional structural determination of amorphous materials at atomic resolution Physical Review B - Condensed Matter and Materials Physics. 88. DOI: 10.1103/Physrevb.88.100201 |
0.323 |
|
| 2013 |
Chaudhari M, Tiley J, Banerjee R, Du J. Site preference and interaction energies of Co and Cr in gamma prime Ni3Al: A first-principles study Modelling and Simulation in Materials Science and Engineering. 21. DOI: 10.1088/0965-0393/21/5/055006 |
0.521 |
|
| 2013 |
Xiang Y, Du J, Smedskjær MM, Mauro JC. Erratum: “Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations” [J. Chem. Phys. 139, 044507 (2013)] Journal of Chemical Physics. 139: 79904. DOI: 10.1063/1.4818979 |
0.375 |
|
| 2013 |
Xiang Y, Du J, Skinner LB, Benmore CJ, Wren AW, Boyd DJ, Towler MR. Structure and diffusion of ZnO-SrO-CaO-Na2O-SiO2 bioactive glasses: A combined high energy X-ray diffraction and molecular dynamics simulations study Rsc Advances. 3: 5966-5978. DOI: 10.1039/C3Ra23231J |
0.442 |
|
| 2012 |
Skinner LB, Benmore CJ, Weber JK, Tumber S, Lazareva L, Neuefeind J, Santodonato L, Du J, Parise JB. Structure of molten CaSiO3: neutron diffraction isotope substitution with aerodynamic levitation and molecular dynamics study. The Journal of Physical Chemistry. B. 116: 13439-47. PMID 23106223 DOI: 10.1021/Jp3066019 |
0.32 |
|
| 2012 |
Bonhomme C, Gervais C, Folliet N, Pourpoint F, Coelho Diogo C, Lao J, Jallot E, Lacroix J, Nedelec JM, Iuga D, Hanna JV, Smith ME, Xiang Y, Du J, Laurencin D. 87Sr solid-state NMR as a structurally sensitive tool for the investigation of materials: Antiosteoporotic pharmaceuticals and bioactive glasses Journal of the American Chemical Society. 134: 12611-12628. PMID 22738329 DOI: 10.1021/Ja303505G |
0.379 |
|
| 2012 |
Chaudhari M, Du J. Reaction mechanisms of oxygen plasma interaction with organosilicate low-k materials containing organic crosslinking groups Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 30. DOI: 10.1116/1.4755898 |
0.561 |
|
| 2012 |
Kuo FL, Li Y, Solomon M, Du J, Shepherd ND. Workfunction tuning of zinc oxide films by argon sputtering and oxygen plasma: An experimental and computational study Journal of Physics D: Applied Physics. 45. DOI: 10.1088/0022-3727/45/6/065301 |
0.301 |
|
| 2012 |
Chaudhari M, Singh A, Gopal P, Nag S, Viswanathan GB, Tiley J, Banerjee R, Du J. Site occupancy of chromium in the γ′-Ni 3Al phase of nickel-based superalloys: A combined 3D atom probe and first-principles study Philosophical Magazine Letters. 92: 495-506. DOI: 10.1080/09500839.2012.690904 |
0.556 |
|
| 2012 |
Du J, Chen C. Structure and lithium ion diffusion in lithium silicate glasses and at their interfaces with lithium lanthanum titanate crystals Journal of Non-Crystalline Solids. 358: 3531-3538. DOI: 10.1016/J.Jnoncrysol.2012.05.015 |
0.393 |
|
| 2012 |
Kokou L, Du J. Rare earth ion clustering behavior in europium doped silicate glasses: Simulation size and glass structure effect Journal of Non-Crystalline Solids. 358: 3408-3417. DOI: 10.1016/J.Jnoncrysol.2012.01.068 |
0.354 |
|
| 2012 |
Du J, Xiang Y. Effect of strontium substitution on the structure, ionic diffusion and dynamic properties of 45S5 Bioactive glasses Journal of Non-Crystalline Solids. 358: 1059-1071. DOI: 10.1016/J.Jnoncrysol.2011.12.114 |
0.422 |
|
| 2012 |
Mauro JC, Du J. Achieving long time scale simulations of glass-forming systems Computational and Theoretical Chemistry. 987: 122-133. DOI: 10.1016/J.Comptc.2011.06.011 |
0.348 |
|
| 2012 |
Du J, Devanathan R, Corrales LR, Weber WJ. First-principles calculations of the electronic structure, phase transition and properties of ZrSiO4 polymorphs Computational and Theoretical Chemistry. 987: 62-70. DOI: 10.1016/J.Comptc.2011.03.033 |
0.344 |
|
| 2011 |
Johnson JA, Benmore CJ, Holland D, Du J, Beuneu B, Mekki A. Influence of rare-earth ions on SiO₂-Na₂O-RE₂O₃ glass structure. Journal of Physics: Condensed Matter. 23: 65404-65404. PMID 21406929 DOI: 10.1088/0953-8984/23/6/065404 |
0.382 |
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| 2011 |
Chaudhari M, Du J. Reaction mechanisms of thermal atomic oxygen interaction with organosilicate low k dielectric materials from ab initio molecular dynamics simulations Journal of Vacuum Science and Technology a: Vacuum, Surfaces and Films. 29. DOI: 10.1116/1.3568963 |
0.598 |
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| 2011 |
Rygel JL, Chen Y, Pantano CG, Shibata T, Du J, Kokou L, Woodman R, Belcher J. Local structure of cerium in aluminophosphate and silicophosphate glasses Journal of the American Ceramic Society. 94: 2442-2451. DOI: 10.1111/J.1551-2916.2011.04596.X |
0.37 |
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| 2011 |
Du J, Kokou L, Rygel JL, Chen Y, Pantano CG, Woodman R, Belcher J. Structure of cerium phosphate glasses: Molecular dynamics simulation Journal of the American Ceramic Society. 94: 2393-2401. DOI: 10.1111/J.1551-2916.2011.04514.X |
0.416 |
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| 2011 |
Xiang Y, Du J. Effect of Strontium Substitution on the Structure of 45S5 Bioglasses Chemistry of Materials. 23: 2703-2717. DOI: 10.1021/Cm102889Q |
0.376 |
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| 2011 |
Du J, Kokou L. Europium environment and clustering in europium doped silica and sodium silicate glasses Journal of Non-Crystalline Solids. 357: 2235-2240. DOI: 10.1016/J.Jnoncrysol.2010.11.088 |
0.405 |
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| 2010 |
Benmore CJ, Weber JKR, Wilding MC, Du J, Parise JB. Temperature-dependent structural heterogeneity in calcium silicate liquids Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.224202 |
0.334 |
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| 2010 |
Hwang JY, Singh ARP, Chaudhari M, Tiley J, Zhu Y, Du J, Banerjee R. Templated Growth of Hexagonal Nickel Carbide Nanocrystals on Vertically Aligned Carbon Nanotubes The Journal of Physical Chemistry C. 114: 10424-10429. DOI: 10.1021/Jp102571G |
0.479 |
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| 2010 |
Mei D, Du J, Neurock M. First-principles-based kinetic Monte Carlo simulation of nitric oxide reduction over platinum nanoparticles under lean-burn conditions Industrial and Engineering Chemistry Research. 49: 10364-10373. DOI: 10.1021/Ie100999E |
0.313 |
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| 2010 |
Du J, Kroll P. Electronic structure and interfacial properties of Ge nanoclusters embedded in amorphous silica Journal of Non-Crystalline Solids. 356: 2448-2453. DOI: 10.1016/J.Jnoncrysol.2010.03.040 |
0.371 |
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| 2009 |
Du J, Benmore CJ, Corrales R, Hart RT, Weber JK. A molecular dynamics simulation interpretation of neutron and x-ray diffraction measurements on single phase Y(2)O(3)-Al(2)O(3) glasses. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 21: 205102. PMID 21825521 DOI: 10.1088/0953-8984/21/20/205102 |
0.317 |
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| 2009 |
Du J. Molecular dynamics simulations of the structure and properties of low silica yttrium aluminosilicate glasses Journal of the American Ceramic Society. 92: 87-95. DOI: 10.1111/J.1551-2916.2008.02853.X |
0.444 |
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| 2009 |
Chaudhari M, Du J, Behera S, Manandhar S, Gaddam S, Kelber J. Fundamental mechanisms of oxygen plasma-induced damage of ultralow- k organosilicate materials: The role of thermal 3P atomic oxygen Applied Physics Letters. 94. DOI: 10.1063/1.3134487 |
0.337 |
|
| 2008 |
Du J, Devanathan R, Corrales LR, Weber WJ, Cormack AN. Erratum: Short- and medium-range structure of amorphous zircon from molecular dynamics simulations [Phys. Rev. B 74, 214204 (2006)] Physical Review B. 77: 109902. DOI: 10.1103/Physrevb.77.109902 |
0.371 |
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| 2007 |
Gao F, Du J, Bylaska EJ, Posselt M, Weber WJ. Ab Initio atomic simulations of antisite pair recovery in cubic silicon carbide Applied Physics Letters. 90: 221915. DOI: 10.1063/1.2743751 |
0.357 |
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| 2007 |
Du J, Corrales LR, Tsemekhman K, Bylaska EJ. Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interaction correction Nuclear Instruments & Methods in Physics Research Section B-Beam Interactions With Materials and Atoms. 255: 188-194. DOI: 10.1016/J.Nimb.2006.11.066 |
0.349 |
|
| 2007 |
Du J, Corrales LR. Erbium implantation in silica studied by molecular dynamics simulations Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. 255: 177-182. DOI: 10.1016/J.Nimb.2006.11.065 |
0.397 |
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| 2007 |
Devanathan R, Durham P, Du J, Corrales LR, Bringa EM. Molecular dynamics simulation of amorphization in forsterite by cosmic rays Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions With Materials and Atoms. 255: 172-176. DOI: 10.1016/J.Nimb.2006.11.021 |
0.382 |
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| 2007 |
Du J, Corrales LR. Understanding lanthanum aluminate glass structure by correlating molecular dynamics simulation results with neutron and X-ray scattering data Journal of Non-Crystalline Solids. 353: 210-214. DOI: 10.1016/J.Jnoncrysol.2006.06.025 |
0.422 |
|
| 2006 |
Du J, Corrales LR. Characterization of the structural and electronic properties of crystalline lithium silicates. The Journal of Physical Chemistry. B. 110: 22346-52. PMID 17091974 DOI: 10.1021/Jp056879S |
0.343 |
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| 2006 |
Du J, Corrales LR. Structure, dynamics, and electronic properties of lithium disilicate melt and glass. The Journal of Chemical Physics. 125: 114702. PMID 16999496 DOI: 10.1063/1.2345060 |
0.457 |
|
| 2006 |
Corrales LR, Du J. Characterization of ion distributions near the surface of sodium-containing and sodium-depleted calcium aluminosilicate melts Journal of the American Ceramic Society. 89: 36-41. DOI: 10.1111/J.1551-2916.2005.00695.X |
0.33 |
|
| 2006 |
Du J, Devanathan R, Corrales LR, Weber WJ, Cormack AN. Short- and medium-range structure of amorphous zircon from molecular dynamics simulations Physical Review B - Condensed Matter and Materials Physics. 74. DOI: 10.1103/Physrevb.74.214204 |
0.426 |
|
| 2006 |
Du J, Corrales LR. Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study Journal of Non-Crystalline Solids. 352: 3255-3269. DOI: 10.1016/J.Jnoncrysol.2006.05.025 |
0.428 |
|
| 2005 |
Du J, Cormack AN. Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces Journal of the American Ceramic Society. 88: 2532-2539. DOI: 10.1111/J.1551-2916.2005.00352.X |
0.391 |
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| 2005 |
Du J, Corrales LR. First sharp diffraction peak in silicate glasses: Structure and scattering length dependence Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.092201 |
0.393 |
|
| 2005 |
Du J, Cormack AN. The structure of erbium doped sodium silicate glasses Journal of Non-Crystalline Solids. 351: 2263-2276. DOI: 10.1016/J.Jnoncrysol.2005.05.018 |
0.451 |
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| 2005 |
Du J, Cormack AN. Erratum to ‘The medium range structure of sodium silicate glasses: a molecular dynamics simulation’ by J. Du and A.N. Cormack [J. Non-Cryst. Solids 349 (2004) 66–79] Journal of Non-Crystalline Solids. 351: 956. DOI: 10.1016/J.Jnoncrysol.2005.02.002 |
0.365 |
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| 2004 |
Du J, Cormack AN. The medium range structure of sodium silicate glasses: a molecular dynamics simulation Journal of Non-Crystalline Solids. 349: 66-79. DOI: 10.1016/J.Jnoncrysol.2004.08.264 |
0.393 |
|
| 2003 |
Cormack AN, Du J, Zeitler TR. Sodium ion migration mechanisms in silicate glasses probed by molecular dynamics simulations Journal of Non-Crystalline Solids. 323: 147-154. DOI: 10.1016/S0022-3093(03)00280-1 |
0.41 |
|
| 2002 |
Du J, Cormack AN. Structure study of rare earth doped vitreous silica by molecular dynamics simulation Radiation Effects and Defects in Solids. 157: 789-794. DOI: 10.1080/10420150215841 |
0.373 |
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| 2002 |
Cormack AN, Du J, Zeitler TR. Alkali ion migration mechanisms in silicate glasses probed by molecular dynamics simulations Physical Chemistry Chemical Physics. 4: 3193-3197. DOI: 10.1039/B201721K |
0.376 |
|
| 2001 |
Cormack AN, Du J. Molecular dynamics simulations of soda–lime–silicate glasses Journal of Non-Crystalline Solids. 293: 283-289. DOI: 10.1016/S0022-3093(01)00831-6 |
0.311 |
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