Browsing Chemistry Faculty Research, Publications and Presentations by Title

Now showing items 63-82 of 233

  • 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 ...

  • The first series of alkali dipyrrinato complexes 

    Ali, Adeeb Al-Sheikh, Judy Cipot-Wechsler, Sarah M. Crawford, Omar Selim, et al. 2010. "The first series of alkali dipyrrinato complexes." Canadian Journal of Chemistry-Revue Canadienne De Chimie 88(8): 725-735.
    The first series of alkali dipyrrinato complexes is reported, encompassing lithium, sodium, and potassium salts of meso-unsubstituted and meso-aryl-substituted derivatives. By varying the substituents at the meso position, ...

  • First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in LaTiO3. 

    Zwanziger, J. W.. 2009. "First-principles study of the nuclear quadrupole resonance parameters and orbital ordering in LaTiO3.." Physical Review B: Condensed Matter and Materials Physics 79(3): 0331121-033112/4. doi:10.1103/PhysRevB.79.033112
    The electronic structure of the distorted perovskite LaTiO3 is studied using d.-functional theory, implemented with a projector-augmented wave formalism together with the local-d. approxn. plus Hubbard U-parameter (LDA+U) ...

  • Fractional Quantization of Molecular Pseudorotation in Na-3 

    DELACRETAZ, G., ER GRANT, RL WHETTEN, L. WOSTE, et al. 1986. "Fractional Quantization of Molecular Pseudorotation in Na-3." Physical Review Letters 56(24): 2598-2601. doi:10.1103/PhysRevLett.56.2598
    No abstract available.

  • Genomic analysis of stationary-phase and exit in Saccharomyces cerevisiae: Gene expression and identification of novel essential genes 

    Martinez, MJ, S. Roy, AB Archuletta, PD Wentzell, et al. 2004. "Genomic analysis of stationary-phase and exit in Saccharomyces cerevisiae: Gene expression and identification of novel essential genes." Molecular biology of the cell 15(12): 5295-5305. doi:10.1091/mbc.E03-11-0856
    Most cells on earth exist in a quiescent state. In yeast, quiescence is induced by carbon starvation, and exit occurs when a carbon source becomes available. To understand how cells survive in, and exit from this state, ...

  • Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid 

    Santamaría-Pérez, D.; Daisenberger, D.; Ruiz-Fuertes, Marqueño, T.; Chulia-Jordan, R; Muehle, C.; Jansen, M.; Rodriguez-Hernandez, P.; Muñoz, A.; Johnson, Erin; and Otero de la Roza, Alberto. (2019). Gold(i) sulfide: unusual bonding and an unexpected computational challenge in a simple solid. Chemical Science, 10, 6467-6475. http://dx.doi.org/10.1039/C9SC00371A

  • The heat capacities of thermomiotic ScF3 and ScF3–YF3 solid solutions 

    Journal of Materials Science May 2015, Volume 50, Issue 9, pp 3409-3415
    Scandium trifluoride (ScF3) exists in a cubic ReO3 structure that exhibits negative thermal expansion from 10 to 1100 K, while substituted Sc1−x Y x F3 materials display the same behavior at room temperature but transition ...

  • Heat capacity of gadolinium near the Curie temperature. 

    Bednarz, Grzegorz, D. J. W. Geldart, and Mary Anne White. 1993. "Heat capacity of gadolinium near the Curie temperature.." Physical Review B: Condensed Matter and Materials Physics 47(21): 14247-14259. Copyright © 1993 American Physical Society.
    High-resoln. ac calorimetric data near the Curie point are reported for several single crystals of gadolinium. The crit. temp. and the shape of the heat-capacity curve near Tc both depend on the sample-prepn. procedure, ...