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Joseph W. Bennett, Ph.D. - Publications

Affiliations: 
2009 University of Pennsylvania, Philadelphia, PA, United States 
Area:
Molecular Structure and Dynamics
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40 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Bjorklund JL, Shohel M, Bennett JW, Smith JA, Carolan ME, Hollar E, Forbes TZ, Mason SE. Density functional theory and thermodynamics analysis of MAl Keggin substitution reactions: Insights into ion incorporation and experimental confirmation. The Journal of Chemical Physics. 154: 064303. PMID 33588534 DOI: 10.1063/5.0038962  0.537
2020 Bennett JW, Jones DT, Hudson BG, Melendez-Rivera J, Hamers RJ, Mason SE. Emerging investigator series: first-principles and thermodynamics comparison of compositionally-tuned delafossites: cation release from the (001) surface of complex metal oxides Environmental Science: Nano. 7: 1642-1651. DOI: 10.1039/C9En01304K  0.558
2020 Buchman JT, Bennett EA, Wang C, Abbaspour Tamijani A, Bennett JW, Hudson BG, Green CM, Clement PL, Zhi B, Henke AH, Laudadio ED, Mason SE, Hamers RJ, Klaper RD, Haynes CL. Nickel enrichment of next-generation NMC nanomaterials alters material stability, causing unexpected dissolution behavior and observed toxicity to S. oneidensis MR-1 and D. magna Environmental Science: Nano. 7: 571-587. DOI: 10.1039/C9En01074B  0.556
2020 Abbaspour-Tamijani A, Bennett JW, Jones DT, Cartagena-Gonzalez N, Jones ZR, Laudadio ED, Hamers RJ, Santana JA, Mason SE. DFT and thermodynamics calculations of surface cation release in LiCoO2 Applied Surface Science. 515: 145865. DOI: 10.1016/J.Apsusc.2020.145865  0.586
2019 Bennett JW, Raglione ME, Oburn SM, MacGillivray LR, Arnold MA, Mason SE. DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components. Molecules (Basel, Switzerland). 24. PMID 30857228 DOI: 10.3390/Molecules24050959  0.554
2019 Bennett JW, Huang X, Fang Y, Cwiertny DM, Grassian VH, Mason SE. Methane Dissociation on α-Fe2O3(0001) and Fe3O4(111) Surfaces: First-Principles Insights into Chemical Looping Combustion The Journal of Physical Chemistry C. 123: 6450-6463. DOI: 10.1021/Acs.Jpcc.8B08675  0.546
2019 Bjorklund JL, Bennett JW, Forbes TZ, Mason SE. Modeling of MAl12 Keggin Heteroatom Reactivity by Anion Adsorption Crystal Growth & Design. 19: 2820-2829. DOI: 10.1021/Acs.Cgd.9B00044  0.575
2019 Bennett JW, Hudson BG, Metz IK, Liang D, Spurgeon S, Cui Q, Mason SE. A systematic determination of hubbard U using the GBRV ultrasoft pseudopotential set Computational Materials Science. 170: 109137. DOI: 10.1016/J.Commatsci.2019.109137  0.595
2018 Bennett JW, Jones DT, Hamers RJ, Mason SE. First-Principles and Thermodynamics Study of Compositionally Tuned Complex Metal Oxides: Cation Release from the (001) Surface of Mn-Rich Lithium Nickel Manganese Cobalt Oxide. Inorganic Chemistry. PMID 30351064 DOI: 10.1021/Acs.Inorgchem.8B01855  0.617
2018 Laudadio ED, Bennett J, Green C, Mason SE, Hamers RJ. Impact of Phosphate Adsorption on Complex Cobalt Oxide Nanoparticle Dispersibility in Aqueous Media. Environmental Science & Technology. PMID 30078331 DOI: 10.1021/Acs.Est.8B02324  0.575
2018 Bennett J, Jones D, Huang X, Hamers RJ, Mason SE. Dissolution of complex metal oxides from first-principles and thermodynamics: Cation removal from the (001) surface of Li(NiMnCo)O. Environmental Science & Technology. PMID 29653050 DOI: 10.1021/Acs.Est.8B00054  0.597
2018 Jones D, Bennett J, Hamers R, Mason S. Modeling the Dissolution of Compositionally-Tuned Complex Metal Oxides from First Principles Frontiers in Chemistry. 6. DOI: 10.3389/Conf.Fchem.2018.01.00022  0.547
2017 Liang D, Hong J, Fang D, Bennett JW, Mason SE, Hamers RJ, Cui Q. Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations. Physical Chemistry Chemical Physics : Pccp. PMID 29226924 DOI: 10.1039/C7Cp06709G  0.547
2017 Bennett JW, Bjorklund JL, Forbes TZ, Mason SE. Systematic Study of Aluminum Nanoclusters and Anion Adsorbates. Inorganic Chemistry. PMID 29048881 DOI: 10.1021/Acs.Inorgchem.7B01803  0.574
2017 Monserrat B, Bennett JW, Rabe KM, Vanderbilt D. Antiferroelectric Topological Insulators in Orthorhombic AMgBi Compounds (A=Li, Na, K). Physical Review Letters. 119: 036802. PMID 28777633 DOI: 10.1103/Physrevlett.119.036802  0.307
2017 Corum KW, Huang X, Bennett JW, Mason SE. Systematic density functional theory study of the structural and electronic properties of constrained and fully relaxed (0 0 1) surfaces of alumina and hematite Molecular Simulation. 43: 406-419. DOI: 10.1080/08927022.2017.1285402  0.592
2017 Bennett JW, Allen C, Pramanik S, Gallagher MJ, Hudson-Smith NV, Jones D, Krause MOP, Mason SE. Research highlights: comparing the biological response of nanoparticle solid solutions Environmental Science: Nano. 4: 1428-1432. DOI: 10.1039/C7En90025B  0.517
2017 Gunsolus IL, Hang MN, Hudson-Smith NV, Buchman JT, Bennett JW, Conroy D, Mason SE, Hamers RJ, Haynes CL. Influence of nickel manganese cobalt oxide nanoparticle composition on toxicity toward Shewanella oneidensis MR-1: redesigning for reduced biological impact Environmental Science: Nano. 4: 636-646. DOI: 10.1039/C6En00453A  0.541
2017 Huang X, Bennett JW, Hang MN, Laudadio ED, Hamers RJ, Mason SE. Ab Initio Atomistic Thermodynamics Study of the (001) Surface of LiCoO2 in a Water Environment and Implications for Reactivity under Ambient Conditions The Journal of Physical Chemistry C. 121: 5069-5080. DOI: 10.1021/Acs.Jpcc.6B12163  0.558
2014 Brehm JA, Bennett JW, Schoenberg MR, Grinberg I, Rappe AM. The structural diversity of ABS₃ compounds with d⁰ electronic configuration for the B-cation. The Journal of Chemical Physics. 140: 224703. PMID 24929410 DOI: 10.1063/1.4879659  0.746
2014 Brehm JA, Takenaka H, Lee CW, Grinberg I, Bennett JW, Schoenberg MR, Rappe AM. Density functional theory study of hypothetical PbTiO3 -based oxysulfides Physical Review B - Condensed Matter and Materials Physics. 89. DOI: 10.1103/Physrevb.89.195202  0.741
2014 Garrity KF, Bennett JW, Rabe KM, Vanderbilt D. Pseudopotentials for high-throughput DFT calculations Computational Materials Science. 81: 446-452. DOI: 10.1016/J.Commatsci.2013.08.053  0.337
2013 Bennett JW, Garrity KF, Rabe KM, Vanderbilt D. Orthorhombic ABC semiconductors as antiferroelectrics. Physical Review Letters. 110: 017603. PMID 23383838 DOI: 10.1103/Physrevlett.110.017603  0.312
2012 Bennett JW, Garrity KF, Rabe KM, Vanderbilt D. Hexagonal ABC semiconductors as ferroelectrics. Physical Review Letters. 109: 167602. PMID 23215130 DOI: 10.1103/Physrevlett.109.167602  0.33
2012 Roy A, Bennett JW, Rabe KM, Vanderbilt D. Half-Heusler semiconductors as piezoelectrics. Physical Review Letters. 109: 037602. PMID 22861897 DOI: 10.1103/Physrevlett.109.037602  0.336
2012 Bennett JW, Rabe KM. Integration of first-principles methods and crystallographic database searches for new ferroelectrics: Strategies and explorations Journal of Solid State Chemistry. 195: 21-31. DOI: 10.1016/J.Jssc.2012.05.013  0.344
2011 Qi T, Grinberg I, Bennett JW, Shin YH, Rappe AM, Yeh KL, Nelson KA. Studies of perovskite materials for high-performance storage media, piezoelectric, and solar energy conversion devices Proceedings - 2010 Dod High Performance Computing Modernization Program Users Group Conference, Hpcmp Ugc 2010. 249-258. DOI: 10.1109/HPCMP-UGC.2010.19  0.659
2011 Qi T, Curnan MT, Kim S, Bennett JW, Grinberg I, Rappe AM. First-principles study of band gap engineering via oxygen vacancy doping in perovskite ABB ′O 3 solid solutions Physical Review B - Condensed Matter and Materials Physics. 84. DOI: 10.1103/Physrevb.84.245206  0.715
2011 Gou GY, Bennett JW, Takenaka H, Rappe AM. Post density functional theoretical studies of highly polar semiconductive Pb(Ti1-xNix)O3-x solid solutions: Effects of cation arrangement on band gap Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.205115  0.58
2011 Bennett JW, Grinberg I, Davies PK, Rappe AM. Pb-free ferroelectrics investigated with density functional theory: SnAl1/2Nb1/2O3 perovskites Physical Review B - Condensed Matter and Materials Physics. 83. DOI: 10.1103/Physrevb.83.144112  0.69
2010 Bennett JW, Grinberg I, Davies PK, Rappe AM. Pb-free semiconductor ferroelectrics: A theoretical study of Pd-substituted Ba ( Ti1-x Cex ) O3 solid solutions Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.184106  0.681
2009 Qi T, Levchenko SV, Bennett JW, Grinberg I, Rappe AM. New prospects for high performance SONAR, chemical sensor, and communication device materials Department of Defense Proceedings of the High Performance Computing Modernization Program - Users Group Conference, Hpcmp-Ugc 2009. 197-204. DOI: 10.1109/HPCMP-UGC.2009.34  0.716
2009 Bennett JW, Grinberg I, Rappe AM. Effect of substituting of S for O: The sulfide perovskite BaZrS3 investigated with density functional theory Physical Review B - Condensed Matter and Materials Physics. 79. DOI: 10.1103/Physrevb.79.235115  0.649
2008 Bennett JW, Grinberg I, Rappe AM. New highly polar semiconductor ferroelectrics through d8 cation-O vacancy substitution into PbTiO3: a theoretical study. Journal of the American Chemical Society. 130: 17409-12. PMID 19053459 DOI: 10.1021/Ja8052249  0.682
2008 Bennett JW, Grinberg I, Shin YH, Rappe AM. Modeling of materials for naval sonar, pollution control and nonvolatile memory application 2008 Proceedings of the Department of Defense High Performance Computing Modernization Program: Users Group Conference - Solving the Hard Problems. 214-220. DOI: 10.1109/DoD.HPCMP.UGC.2008.77  0.568
2008 Bennett JW, Grinberg I, Rappe AM. Nonmonotonic composition dependence of the dielectric response of Ba 1-xCaxZrO3 Chemistry of Materials. 20: 5134-5138. DOI: 10.1021/Cm800929E  0.639
2008 Bennett JW, Grinberg I, Rappe AM. Decreasing the band gap: Highly polarized oxides for solar conversion Acs National Meeting Book of Abstracts.  0.59
2007 Li J, Singh UG, Bennett JW, Page K, Weaver JC, Zhang JP, Proffen T, Rappe AM, Scott S, Seshadri R. BaCe1-xPdxO3-δ (0 ≤ x ≤ 0.1): Redox controlled ingress and egress of palladium in a perovskite Chemistry of Materials. 19: 1418-1426. DOI: 10.1021/Cm062500I  0.521
2007 Singh UG, Li J, Bennett JW, Rappe AM, Seshadri R, Scott SL. A Pd-doped perovskite catalyst, BaCe1 - x Pdx O3 - δ, for CO oxidation Journal of Catalysis. 249: 349-358. DOI: 10.1016/J.Jcat.2007.04.023  0.535
2006 Bennett JW, Grinberg I, Rappe AM. Effect of symmetry lowering on the dielectric response of BaZrO3 Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.180102  0.66
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