Browsing Chemistry Faculty Research, Publications and Presentations by Title

Decarboxylative Arylation of Substituted Pyrroles N-protected with 2-(Trimethylsilyl) ethoxymethyl (SEM)

Figliola, C., Greening, S. M., Lamont, C., Groves, B. R., & Thompson, A. (2018). Decarboxylative arylation of substituted pyrroles N-protected with 2-(trimethylsilyl) ethoxymethyl (SEM). Canadian Journal of Chemistry, 96(6), 534-542. doi: https://doi.org/10.1139/cjc-2017-0402

Palladium-catalyzed decarboxylative arylation is reported using pyrroles N-protected with the 2-(trimethylsilyl) ethoxymethyl (SEM) group and featuring 2-, 3- and 4-substituents about the pyrrolic framework. In contrast ...

Deductions about the Structure of Phase-Iii from Thermodynamic Measurements on Solid Isotopic Methanes

Reproduced from WHITE, MA, and JA MORRISON. 1979. "Deductions about the Structure of Phase-Iii from Thermodynamic Measurements on Solid Isotopic Methanes." Journal of Chemical Physics 70(12): 5384-5390, with the permission of AIP Publishing.

No abstract available.

Density-functional description of alkalides: Introducing the alkalide state

Dale, Stephen; Becke, Axel; and Johnson, Erin. (2018). Density-functional description of alkalides: Introducing the alkalide state. Physical Chemistry Chemical Physics, 20, 26710-26718 .http://dx.doi.org/10.1039/C8CP04014A

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

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 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.

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.

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