Browsing Chemistry Faculty Research, Publications and Presentations by Title

Now showing items 46-65 of 233

  • Density-operator theory of orbital magnetic susceptibility in periodic insulators 

    Gonze, X., and J. W. Zwanziger. 2011. "Density-operator theory of orbital magnetic susceptibility in periodic insulators." Physical Review B 84(6): 064445-064445. doi:10.1103/PhysRevB.84.064445
    The theoretical treatment of homogeneous static magnetic fields in periodic systems is challenging, as the corresponding vector potential breaks the translational invariance of the Hamiltonian. Based on density operators ...

  • Designing glass with non-dispersive stress-optic response 

    J. Galbraith, J.W. Zwanziger, Designing glass with non-dispersive stress-optic response, Journal of Non-Crystalline Solids, Volume 433, 1 February 2016, Pages 82-86, ISSN 0022-3093, http://dx.doi.org/10.1016/j.jnoncrysol.2015.11.027
    The dispersion of the stress-optic response of a series of barium and lead phosphate glasses is measured using an ellipsometric method. It is found that the barium glasses display consistently positive dispersion with ...

  • Deuteration and Tautomeric Reactivity of the 1-Methyl Functionality of Free-base Dipyrrins 

    Groves, B. R., Cameron, T. S., & Thompson, A. (2017). Deuteration and tautomeric reactivity of the 1-methyl functionality of free-base dipyrrins. Organic & biomolecular chemistry, 15(37), 7925-7935. DOI: 10.1039/C7OB01278K
    Regioselective reactivity of the 1-methyl group of free-base dipyrrins is explored, including discussion of tautomerism to provide exocyclic alkenyl reactivity. Deuterium is installed such as to generate dipyrrins substituted ...

  • DFT treatment of strong correlation in 3d transition-metal diatomics 

    Becke, Axel; and Johnson, Erin, (2017). DFT treatment of strong correlation in 3d transition-metal diatomics. Journal of Chemical Physics, 146, 211105. https://doi.org/10.1063/1.4985084

  • Directed Ortho and Remote Metalation of Naphthalene 1,8-Diamide: Complementing SEAr Reactivity for the Synthesis of Substituted Naphthalenes 

    C. C. V. Jones, J. J. Patel, R. D. Jansen-van Vuuren, G. M. Ross, B. O. Keller, F. Sauriol, G. Schatte, E. R. Johnson, V. Snieckus, Directed Ortho and Remote Metalation of Naphthalene 1,8-Diamide: Complementing SEAr Reactivity for the Synthesis of Substituted Naphthalenes, Org. Lett. 23, 1966-1973 (2021)

  • Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals 

    A. Otero de la Roza, L. M. LeBlanc, E. R. Johnson, Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals, J. Chem. Theory Comput. 15, 4933-4944 (2019). https://doi.org/10.1021/acs.jctc.9b00550

  • Dynamics of anions and cations in cesium hydrogensulfide (CsHS, CsDS): Neutron and x-ray diffraction, calorimetry and proton NMR investigations 

    Reproduced from Haarmann, F., H. Jacobs, W. Kockelmann, J. Senker, et al. 2002. "Dynamics of anions and cations in cesium hydrogensulfide (CsHS, CsDS): Neutron and x-ray diffraction, calorimetry and proton NMR investigations." Journal of Chemical Physics 117(10): 4961-4972, with the permission of AIP Publishing.
    Protonated and deuterated samples of the hydrogensulfide of cesium were studied by high-resolution neutron powder diffraction, calorimetry and proton NMR investigations in a wide temperature range. Primarily due to ...

  • The effect of electronic excitation on London dispersion 

    Feng, Xibo; Otero de la Roza, Alberto; and Johnson, Erin. (2018). The effect of electronic excitation on London dispersion. Canadian Journal of Chemistry, 96, 730-73. https://doi.org/10.1139/cjc-2017-0726

  • Effect of the Metal Substrate on Interlayer Interactions in Bilayer Graphene 

    Christian, Matthew; and Johnson, Erin. (2018), Effect of the Metal Substrate on Interlayer Interactions in Bilayer Graphene. The Journal of Physical Chemistry, C 122, 8910-8918. https://doi.org/10.1021/acs.jpcc.7b12743

  • Eight-Membered Ring-Containing Jadomycins: Implications for Non-enzymatic Natural Products Biosynthesis 

    Published version: Robertson AW, Martinez-Farina CF, Smithen DA, Yin H, Monro S, Thompson A, McFarland SA, Syvitski RT, Jakeman DJ. (2015). Eight-Membered Ring-Containing Jadomycins: Implications for Non-enzymatic Natural Products Biosynthesis. Journal of the American Chemical Society, 137, 3271-3275. doi: 10.1021/ja5114672

  • 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.