Browsing Chemistry Faculty Research, Publications and Presentations by Title

Now showing items 137-156 of 233

  • Phonon dispersion and Gruneisen parameters of zinc dicyanide and cadmium dicyanide from first principles: Origin of negative thermal expansion. 

    Zwanziger, J. W.. 2007. "Phonon dispersion and Gruneisen parameters of zinc dicyanide and cadmium dicyanide from first principles: Origin of negative thermal expansion.." Physical Review B: Condensed Matter and Materials Physics 76(5): 0521021-052102/4. doi:10.1103/PhysRevB.76.052102
    Zinc dicyanide, Zn(CN)2, and the isostructural cadmium dicyanide show neg. thermal expansion over a broad range of temps. By the use of d. functional theory calcns., we det. the phonon dispersion curves of these materials ...

  • Photo-induced Anticancer Activity and Singlet Oxygen Production of Prodigiosenes 

    Savoie, H., Figliola, C., Marchal, E., Crabbe, B. W., Hallett-Tapley, G. L., Boyle, R. W., & Thompson, A. (2018). Photo-induced anticancer activity and singlet oxygen production of prodigiosenes. Photochemical & Photobiological Sciences, 17(5), 599-606. DOI: 10.1039/C8PP00060
    The photo-induced cytotoxicity of prodigiosenes is reported. One prodigiosene represents a synthetic analogue of the natural product prodigiosin, and two are conjugated to molecules that target the estrogen receptor (ER). ...

  • Photoacoustic Investigation of the Temperature and Magnetic-Field Dependence of the Specific-Heat Capacity and Thermal-Conductivity Near the Curie-Point of Gadolinium 

    GLORIEUX, C., J. THOEN, G. BEDNARZ, MA WHITE, et al. 1995. "Photoacoustic Investigation of the Temperature and Magnetic-Field Dependence of the Specific-Heat Capacity and Thermal-Conductivity Near the Curie-Point of Gadolinium." Physical Review B 52(17): 12770-12778. Copyright © 1995 American Physical Society.
    The photoacoustic technique was used as a simple but accurate tool to simultaneously determine the specific-heat capacity C and thermal conductivity kappa of gadolinium in the neighborhood of the Curie point. One ...

  • The Photodecarboxylation of Substituted Naphthylmethyl Arylacetate Esters: Synthesis of Naphthylarylethanes 

    Hilborn, James W., Moya-Barrios, Reinaldo, Thompson, Alison. (2019). The Photodecarboxylation of Substituted Naphthylmethyl Arylacetate Esters: Synthesis of Naphthylarylethanes. ACS Publication (pre-publication).
    The synthesis of naphthylarylethanes via the photodecarboxylation of naphthylmethyl arylacetate esters is reported where the aryl group is able to stabilize a charge transfer reaction. The reaction proceeds via intramolecular ...

  • Polyaniline Electrode Activation in Li Cells 

    Michael Charlton, T. D. Hatchard, and M. N. Obrovac. Polyaniline Electrode Activation in Li Cells. J. Electrochem. Soc. (2020), 167 (8), 080501.
    Polyaniline (PANi) can be used as an electroactive organic cathode material in Li-cells with multiple redox states. The theoretical specific capacity of the emeraldine base (PEB) is 150 mAh g−1. In this study, we show how ...

  • Possible Dimensional Effect on Heat-Capacity of Molecular Solids 

    WHITE, MA, and JA MORRISON. 1978. "Possible Dimensional Effect on Heat-Capacity of Molecular Solids." Physical Review Letters 40(24): 1574-1576. Copyright © 1978 American Physical Society.
    No abstract available.

  • Preparation of Low Surface Area Si-Alloy Anodes for Li-Ion Cells by Ball Milling 

    Simeng Cao, Mohammad H. Tahmasebi, Shayne Gracious, J. Craig Bennett, and M. N. Obrovac. Preparation of Low Surface Area Si-Alloy Anodes for Li-Ion Cells by Ball Milling. J. Electrochem. Soc. (2022), 169 (6), 060540.
    A new and simple 2-step milling technique is utilized to produce Si–Ti–N alloys with significantly reduced surface area compared to conventional ball milling, while still attaining a full amorphous active Si phase. Surface ...

  • Pressure-Induced Isostructural Antiferromagnetic-Ferromagnetic Transition in an Organic Electride 

    Dale, Stephen; Otero de la Roza, Alberto; and Johnson, Erin. (2018). Pressure-Induced Isostructural Antiferromagnetic-Ferromagnetic Transition in an Organic Electride. The Journal of Physical Chemistry, C 122, 12742-12747. https://doi.org/10.1021/acs.jpcc.8b02125

  • Probing the Hydrolytic Reactivity of 2-Difluoromethyl Pyrroles 

    Published version: Melanson JA, Figliola C, Smithen DA, Kajetanowicz AK, Thompson A. (2017). Probing the Hydrolytic Reactivity of 2-Difluoromethyl Pyrroles. Organic and Biomolecular Chemistry. 15, 144-152. doi:10.1039/c6ob01441k

  • Prodigiosenes Conjugated to Tamoxifen and Estradiol 

    Published version: Marchal E1, Figliola C, Thompson A. (2017) Prodigiosenes Conjugated to Tamoxifen and Estradiol. Organic and Biomolecular Chemistry, 15(25):5410-5427. doi: 10.1039/c7ob00943g

  • Properties and applications of protein-stabilized fluorescent gold nanoclusters: short review. 

    Chevrier, Daniel M., Amares Chatt, and Peng Zhang. 2012. "Properties and applications of protein-stabilized fluorescent gold nanoclusters: short review.." Journal of Nanophotonics 6: 06450417. Copyright 2012 Society of Nanophotonics.
    A review. Research is turning toward nanotechnol. for solns. to current limitations in biomedical imaging and anal. detection applications. New to fluorescent nanomaterials that could help advance such applications are ...

  • Quantitative Determination of Carbon Dioxide Content in Organic Electrolytes by Infrared Spectroscopy 

    Haonan Yu and M. N. Obrovac, Quantitative Determination of Carbon Dioxide Content in Organic Electrolytes by Infrared Spectroscopy, J. Electrochem. Soc., 166 (2019) A2467 - A2470
    CO2 has been shown to be an effective additive to improve the cycling characteristics of silicon negative electrodes for Li-ion batteries. However, a quantitative technique for measuring the CO2 content in electrolyte is ...

  • Quantitative electron delocalization in solids from maximally localized Wannier functions 

    J. Chem. Theory Comput. 14, 4699-4710 (2018)

  • Quantitative Measurement of Compositional Inhomogeneity in NMC Cathodes by X-ray Diffraction Postprint 

    Published Version: Mohammad H. Tahmasebi and M.N.Obrovac. Quantitative Measurement of Compositional Inhomogeneity in NMC Cathodes by X-ray Diffraction. J.Electrochem. Soc. (2023). Accepted manuscript. https://doi.org/10.1149/1945-7111/acefff
    A novel X-ray diffraction (XRD) analysis technique is described for quantitatively measuring compositional inhomogeneity in Li[NixMnyCoz]O2 (NMC) cathode materials and NMC precursors. Single-phase rock salt precursors with ...

  • Rapid mechanochemical synthesis of amorphous alloys 

    T.D. Hatchard, A. Genkin and M.N. Obrovac, Rapid Mechanochemical Synthesis of Amorphous Alloys, AIP Advances, 7 (2017) 045201.
    A rapid method for preparing amorphous alloys has been developed utilizing a SPEX high energy ball mill. Parameters such as ball size, mass of balls and milling time, were systematically optimized to prepare amorphous ...

  • Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization 

    Otero de la Roza, Alberto, Hein, Jason, and Johnson, Erin. (2016). Reevaluating the Stability and Prevalence of Conglomerates: Implications for Preferential Crystallization. Crystal Growth & Design, 16, 6055-6059. DOI: 10.1021/acs.cgd.6b01088

  • Regioselective Substituent Effects upon the Synthesis of Dipyrrins from 2-Formyl Pyrroles 

    Regioselective Substituent Effects upon the Synthesis of Dipyrrins from 2-Formyl Pyrroles. Beh, M.H.R.; Figliola, C.; Lund, K-l. A.R.; Kajetanowicz, A.K.; Johnsen, A.E.; Aronitz, E.M.; Thompson, A. Can. J. Chem. 2018, 96, 779-784, special issue to honour Dalhousie’s 200th anniversary (NSERC). https://doi.org/10.1139/cjc-2017-0662
    The synthesis of symmetric α-free meso-H-dipyrrin hydrobromides from 5-H-2-formyl pyrroles was investigated. The self-condensation produces regioisomeric dipyrrins through the adoption of two mechanistic pathways. The key ...

  • Relating 139La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures 

    Relating 139La Quadrupolar Coupling Constants to Polyhedral Distortion in Crystalline Structures Alexander L. Paterson, Margaret A. Hanson, Ulrike Werner-Zwanziger, and Josef W. Zwanziger The Journal of Physical Chemistry C 2015 119 (45), 25508-25517 DOI: 10.1021/acs.jpcc.5b09122
    A broad series of crystalline lanthanum oxide-based materials has been investigated through high-field 139La solid state nuclear magnetic resonance (ssNMR) spectroscopy and ab initio density functional theory (DFT) ...

  • Reversible lithium insertion in catalytically graphitized sugar carbon 

    M.N. Obrovac, Xiuyun Zhao, L.T. Burke and R.A. Dunlap, Reversible Lithium Insertion in Catalytically Graphitized Sugar Carbon, Electrochem. Commun., 60 (2015), 221-224
    Highlights • First report of Li insertion in highly ordered catalytically derived graphite. • Fe catalyst combined with hard carbon precursors enable 1200 °C graphitization. • First report of highly ordered graphite ...

  • The Reversible Magnesiation of Pb (Preprint) 

    Published Version: Kalani Periyapperuma, Tuan T. Tran, M.I. Purcell and M.N. Obrovac, The Reversible Magnesiation of Pb, Electrochim. Acta, 165 (2015) 162-165. https://doi.org/10.1016/j.electacta.2015.03.006
    Sputtered Pb films have been found to reversibly alloy electrochemically with magnesium in Grignard based electrolytes. The voltage curve shows a single plateau at about 125 mV vs. Mg, corresponding to the formation of ...