Browsing Chemistry Faculty Research, Publications and Presentations by Title

Now showing items 56-75 of 233

  • Electrochemical Activity of Nano-NiSi2 in Li Cells 

    Zhijia Du, T.D. Hatchard, P. Bissonnette, R. A. Dunlap and M. N. Obrovac, Electrochemical Activity of Nano-NiSi2 in Li Cells, J. Electrochem. Soc., 163 (2016) A2456-A2460.
    Crystalline and nanocrystalline NiSi2 were studied as negative electrode materials in Li cells. Crystalline NiSi2 was found to be inactive toward lithiation/delithiation. However, it was found that NiSi2 becomes active ...

  • The Electrochemical Behavior of Polyimide Binders in Li and Na Cells 

    B. N. Wilkes, Z. L. Brown, L. J. Krause, M. Triemert and M. N. Obrovac, The Electrochemical Behavior of Polyimide Binders in Li and Na Cells, J. Electrochem. Soc., 163 (2016), A364-A372.
    The electrochemistry of aromatic and aliphatic polyimide binders was characterized in composite coatings for Li-ion and Na-ion battery negative electrodes. Aromatic polyimide was found to have a large first lithiation ...

  • The Electrochemical Reaction Mechanism of Tin Phosphide with Sodium 

    Lituo Zheng, R.A. Dunlap and M.N. Obrovac, The Electrochemical Reaction Mechanism of Tin Phosphide with Sodium, J. Electrochem. Soc., 163 (2016), A1188-1191.
    The sodiation mechanism of Sn4P3 was studied by ex-situ X-ray diffraction and Mössbauer effect spectroscopy. These results show that Sn4P3 is initially amorphized during sodiation, and suggest that upon further sodiation ...

  • Electrochemical route for the fabrication of alkanethiolate-capped gold nanoparticles 

    Zhang, P., PS Kim, and TK Sham. 2003. "Electrochemical route for the fabrication of alkanethiolate-capped gold nanoparticles." Applied Physics Letters 82(9): 1470-1472.
    No abstract available.

  • Electrochemistry and Thermal Behavior of SiOx Made by Reactive Gas Milling 

    Yidan Cao, R. Dunlap, and M. N. Obrovac. Electrochemistry and Thermal Behavior of SiOx Made by Reactive Gas Milling. J. Electrochem. Soc. (2020), 167 (11), 110501.
    SiOx with various oxygen contents were synthesized from Si powder by a simple room-temperature ball milling method by controlling the air exposure time during milling. The resulting SiOx consists of nano and amorphous Si ...

  • The Electrochemistry of Amorphous Si-B Thin Film Electrodes in Li Cells 

    Hui Liu, Min Zhu, Zhijia Du and M.N. Obrovac, The Electrochemistry of Amorphous Si-B Thin Film Electrodes in Li Cells, J. Electrochem. Soc., 163 (2016), A192-A196
    Abstract Si1-xBx thin films of 0.071 ≤ x ≤ 0.950 have been synthesized using combinational sputtering. All Si1-xBx film compositions had a highly amorphous structure consisting of amorphous Si and B phases, as characterized ...

  • Electrochemistry of Catalytically Graphitized Ball Milled Carbon in Li Batteries 

    High carbon Fe-C composites with starting concentrations of 10, 20, 30, and 40 wt% Fe (2.3 - 12.5 atomic % Fe) were prepared by ball milling followed by annealing. Increasing the Fe concentration and annealing temperature ...

  • Electrochemistry of CuxSi1−x Alloys in Li Cells 

    Zhijia Du, Hui Liu, S.N. Ellis, R.A. Dunlap, M. Zhu and M.N. Obrovac, Electrochemistry of CuxSi1−x Alloys in Li Cells, J. Electrochem. Soc., 163 (2016), A1275-1279.
    The structure and electrochemistry in lithium cells of sputtered thin films and ball milled alloys in the Cu-Si system (0 ≤ x ≤ 0.60 in CuxSi1−x) were investigated. Both thin films and ball milled Cu-Si alloys showed the ...

  • Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality 

    Yang, Ying; Rice, Beth; Shi, Xingyuan; Brandt, Jochen; Correa da Costa, Rosenildo; Hedley, Gordon; Smilgies, Detlef; Frost, Jarvist; Samuel, Ifor; Otero de la Roza, Alberto; Jelfs, Kim; Nelson, Jenny; Campbell, Alasdair; Fuchter, Matthew; and Johnson, Erin. (2017). Emergent Properties of an Organic Semiconductor Driven by its Molecular Chirality. ACS Nano 11, 8329-8338. DOI: 10.1021/acsnano.7b03540

  • Energetics of Long Alkyl Chains Embedded in a Crystalline Matrix - (Normal-C18h37nh3)2cdcl4 

    Reproduced from WHITE, MA. 1984. "Energetics of Long Alkyl Chains Embedded in a Crystalline Matrix - (Normal-C18h37nh3)2cdcl4." Journal of Chemical Physics 81(12): 6100-6105, with the permission of AIP Publishing.
    No abstract available.

  • Engineered Particle Synthesis by Dry Particle Microgranulation 

    Lituo Zheng, M. D. L. Garayt, and M. N. Obrovac, Engineered Particle Synthesis by Dry Particle Microgranulation. Cell Reports Physical Science (2020), 1 (6), 100063.
    Highlights * A method of making monodisperse engineered ∼10-μm particles is introduced * Core-shell, spherical, and tetrahedral particles demonstrated at ∼100% yield * Spherical layered oxides for Li-ion batteries ...

  • Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory 

    LeBlanc, Luc, Otero de la Roza, Alberto, and Otero de la Roza, Alberto. (2016). Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory. Crystal Growth & Design, 16, 6867-6873. https://doi.org/10.1021/acs.cgd.6b01038

  • Exchange-correlation effects for non-covalent interactions in density-functional theory 

    Otero de la Roza, Alberto; DiLabio, Gino; Johnson, Erin..(2016). Exchange-correlation effects for non-covalent interactions in densityfunctional theory. Journal of Chemical Theory and Computation, 2016, 12, 7, 3160– 3175. https://doi.org/10.1021/acs.jctc.6b00298

  • The exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction 

    Whittleton, Sarah; Otero de la Roza, Alberto; J. Johnson, Erin. (2017). The exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction. Journal of Chemical Theory and Computation, 13, 441-450. https://doi.org/10.1021/acs.jctc.6b00679

  • Exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction II: Non-planar molecules 

    Whittleton, Sarah; Otero de la Roza, Alberto; Johnson, Erin. (2017), Exchange-hole dipole dispersion model for accurate energy ranking in molecular crystal structure prediction II: Non-planar moleculesJournal of Chemical Theory and Computation, 13, 5332-5342. https://doi.org/10.1021/acs.jctc.7b00715

  • Explanation for the 4.8-V plateau LiCrxMn2-xO4 

    Obrovac, MN, Y. Gao, and JR Dahn. 1998. "Explanation for the 4.8-V plateau LiCrxMn2-xO4." Physical Review B 57(10): 5728-5733.
    Using the results of photoelectron spectroscopy (PES) measurements on LiCrxMn2-xO4 we provide an explanation for the origin of the 4.8-V plateau in Li/LiCrxMn2-xO4 cells. PES shows that the d bands derived from Mn 3d e(g) ...

  • The explicit examination of the magnetic states of electrides 

    Dale, Stephen; and Johnson, Erin. (2016). The explicit examination of the magnetic states of electrides.Physical Chemistry Chemical Physics, 18, 27326-27335. DOI: 10.1039/c6cp05345a

  • Fabrication of thiol-capped Pd nanoparticles: An electrochemical method 

    Zhang, P., and TK Sham. 2003. "Fabrication of thiol-capped Pd nanoparticles: An electrochemical method." Applied Physics Letters 82(11): 1778-1780.
    No abstract available.

  • Facial selectivity in the 4 + 2 reactions of a diene derived from carvone 

    Morrison, Christopher F., Jamie P. Vaters, David O. Miller, and D. J. Burnell. 2006. "Facial selectivity in the 4 + 2 reactions of a diene derived from carvone." Organic and Biomolecular Chemistry 4(6): 1160-1165.
    The facial selectivities of cyclohexadienes bearing isopropenyl and isopropyl groups as plane-nonsymmetric substituents were assessed in 4 + 2 reactions with N-phenylmaleimide, tetracyanoethylene and 4-phenyl-1,2,4- ...

  • Facile Deprotection of F-BODIPYs using Methylboronic Acid 

    4,4-Difluoro-4-bora-3a,4a-diaza-s-indacenes (F-BODIPYs) are deprotected through removal of the –BF2 moiety upon treatment with methylboronic acid. The tolerance of various substitution patterns about the dipyrrinato core ...