Browsing Chemistry Faculty Research, Publications and Presentations by Title

Now showing items 65-84 of 233

  • 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, ...

  • Heat capacity, lattice dynamics, and thermodynamic stability of the negative thermal expansion material HfMo2O8 

    Kennedy, Catherine A., Mary Anne White, Angus P. Wilkinson, and Tamas Varga. 2007. "Heat capacity, lattice dynamics, and thermodynamic stability of the negative thermal expansion material HfMo2O8." Physical Review B 75(22): 224302-224302. Copyright © 2007 American Physical Society.
    We explore the lattice dynamics of the negative thermal expansion material, cubic HfMo2O8, through analysis of its heat capacity (measured from 0.5 to 300 K) and its room-temperature Raman spectrum. Its heat capacity is ...

  • Heteroleptic zinc dipyrromethene complexes 

    Amiri, A., IM Comeau, and A. Thompson. 2006. "Heteroleptic zinc dipyrromethene complexes." Journal of Heterocyclic Chemistry 43(2): 431-435.
    H-1 NMR spectroscopy has been used to study the complexation of a per-alkyl dipyrromethene with zinc acetate. An intermediate, assigned to be the heteroleptic Zn(dipyrromethene) (acetate) complex, is observed under titration ...