Group Publications

S. Kroeker, S. Schuller, J.E.C. Wren, B.J. Greer, A. Mesbah. (2015) 133Cs and 23Na MAS NMR spectroscopy of molybdate crystallization in model nuclear glasses. J. Amer. Ceram. Soc. in press

J.E.C. Wren, B.J. Greer, V.K. Michaelis, C.S. Higman, S. Kroeker. Multinuclear magnetic resonance investigation of crystalline alkali molybdates. (2015) Inorganic Chemistry, 54, 9853-9861

S. Kroeker. "NMR Spectroscopy of Glasses" in Modern Glass Characterization, ed. Mario Affatigato (2015) Wiley and Sons, pp 315-344

V.K. Michaelis, E.G. Keeler, T.C. Ong, K.N. Craigen, S. Penzel, J.E.C. Wren, S. Kroeker, R.G. Griffin. (2015) Structural Insights into Bound Water in Crystalline Amino Acids: Experimental and Theoretical 17O NMR. J. Phys. Chem. B, 119, 8024-8036

E. Kermarrec, C.A. Marjerrison, C.M. Thompson, D.D. Maharaj, K. Levin, S. Kroeker, G.E. Granroth, R. Flacau, Z. Yamani, J.E. Greedan, B.D. Gaulin. (2015) The frustrated FCC antiferromagnet Ba2YOsO6: Structural characterization, magnetic properties and neutron scattering. Phys. Rev. B, 91, 075133

M. Kubus, K. Levin, S. Kroeker, D. Enseling, T. Jüstel, H.-J. Meyer. (2015) Structural and luminescence studies of the new nitridomagnesoaluminate CaMg2AlN3. Dalton Transactions, 44, 2819-2826.

B. Zhou, V.K. Michaelis, Y. Yao, B.L. Sherriff, S. Kroeker, Y. Pan (2014) DFT study of the magnetic shielding mechanism for 11B in pentaborate minerals: ulexite and probertite. CrystEngComm, 16, 10418-10427.

P. Hee, R. Christensen, Y. Ledemi, J.E.C. Wren, M. Dussauze, T. Cardinal, E. Fargin, S. Kroeker, Y. Messaddeq (2014) Properties and structural investigation of gallophosphate glasses by 71Ga and 31P NMR and vibrational spectroscopies. J. Mater. Chem. C, 2, 7906-7917.

J. Maldonis, J. North, A. Ramm, D. Starkenburg, K. Hopkins, E. Wiese-Moore, M. Affatigato, S. Feller, V.K. Michaelis, S. Kroeker, B. Dahal, B. Baker, U. Hoppe (2014) Structure studies of caesium and lithium borovanadate glass systems. Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B, 55, 85-96.

M. Kalmutzki, M. Ströbele, S. Kroeker, J.E.C. Wren, H.-J. Meyer (2013) Synthesis and Characterization of the First Tetracyanamidogallate. Eur. J. Inorg. Chem. 6091-6096.

M. Kalmutzki, D. Enseling, J.E.C. Wren, S. Kroeker, V.V. Terskikh, T. Jüstel, H.-J. Meyer. (2013) Solid-state complex chemistry: Formation, structure and properties of homoleptic tetracyanamidogermanates RbRE[Ge(NCN)4] (RE = La, Pr, Nd, Gd). Inorganic Chemistry, 52, 12372-12382.

S. Hibble, A. Chippindale, E. Marelli, S. Kroeker, V.K. Michaelis, B.J. Greer, P.M. Aguiar, E. Bilbe, E. Barney, A. Hannon. (2013) Local and average structure in zinc cyanide: towards an understanding of the atomistic origin of negative thermal expansion. J. Amer. Chem. Soc. 135, 16478-16489.

M.C.W. Manimel Wadu, V.K. Michaelis, S. Kroeker, O.O. Akinremi. (2013) Exchangeable Ca:Mg ratio affects P behavior in calcareous soils: A 31P MAS NMR investigation. Soil Science Society of America Journal, 77, 2004-2013.

B. Zhou, V.K. Michaelis, S. Kroeker, J.E.C. Wren, Y. Yao, B.L. Sherriff, Y. Pan. (2013) 11B and 23Na solid-state NMR and DFT studies of electric field gradients at boron sites in ulexite. CrystEngComm, 15, 8739-8747 (NMR Crystallography themed issue)

P.M. Aguiar, V.K. Michaelis, C.M. McKinley, S. Kroeker. (2013) Network connectivity in cesium borosilicate glasses: 17O multiple-quantum MAS and double-resonance NMR. J. Non-Cryst. Solids 363, 50-56.

V.K. Michaelis, P. Kachhadia, S. Kroeker. (2013) Clustering in Borate-Rich Alkali Borophosphate Glasses: A 11B and 31P MAS NMR Study. Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B, 54(1), 20-26.

V.K. Michaelis, B.J. Greer, T. Aharen, J.E. Greedan, S. Kroeker. (2012) Determining electron spin-transfer mechanisms in paramagnetic Ba2YMO6 (M = Mo, Re, Ru) double perovskites by 89Y and 137Ba MAS NMR spectroscopy. Journal of Physical Chemistry C 116, 23646-23652.

B. Zhou, V.K. Michaelis, Y. Pan, Y. Yao, K.T. Tait, B.C. Hyde, J.E.C. Wren, B.L. Sherriff, S. Kroeker. (2012) Crystal structure refinements of borate dimorphs inderite and kurnakovite using 11B and 25Mg nuclear magnetic resonance and DFT calculations. American Mineralogist 97, 1858-1865.

B.J. Greer, S. Kroeker. (2012) Characterisation of heterogeneous molybdate and chromate phase assemblages in model nuclear waste glasses by multinuclear magnetic resonance spectroscopy. Phys. Chem. Chem. Phys. 14 (20), 7375-7383.

S. Feller, T. Mullenbach, M. Franke, S. Bista, A. Zavada, K. Hopkins, D. Starkenberg, J. McCoy, D. Leipply, J. Stansberry, E. Troendle, M. Affatigato, D. Holland, M.E. Smith, S. Kroeker, V.K. Michaelis, J.E.C. Wren. (2012) Structure and Properties of Barium and Calcium Borosilicate Glasses. Physics and Chemistry of Glasses B 53, 210-218

B. Zhou, V.K. Michaelis, S.R. Giesbrecht, S. Kroeker, B.L. Sherriff, Z. Sun, Y. Yao, Y. Pan. (2012) Correlations between 11B NMR parameters and structural characters in borate and borosilicate minerals investigated by high-resolution MAS NMR and ab initio calculations. Phys. Chem. Minerals, 39, 363-372 (Erratum: 39: 373)

S. Kroeker. (2011) Nuclear Waste Glasses: Insights from Solid-State NMR. Encyclopedia of Magnetic Resonance, eds R. K. Harris and R. E. Wasylishen, John Wiley: Chichester.

B.J. Greer, V.K. Michaelis, V.V. Terskikh, S. Kroeker. (2011) Reconnaissance of diverse structural and electronic environments in germanium halides by solid-state 73Ge NMR and quantum chemical calculations. Canadian Journal of Chemistry. (R.E. Wasylishen special issue), 89, 1118-1129

B.J. Greer, V.K. Michaelis, M.J. Katz, D.B. Leznoff, G. Schreckenbach, S. Kroeker. (2011) Characterising Lone-Pair Activity of Lead(II) by 207Pb Solid-State NMR: Coordination Polymers of [N(CN)2]- and [Au(CN)2]- with Terpyridine Ancillary Ligands. Chemistry - A European Journal, 17 3609-3618. *cover article*

A.J. Lussier, F.C. Hawthorne, Y. Abdu, S. Herwig, V.K. Michaelis, P.M. Aguiar, S. Kroeker. (2011) The crystal chemistry of wheatsheaf tourmaline from Mogok, Myanmar. Mineralogical Magazine, 75 65-86.

A.J. Lussier, F.C. Hawthorne, P.M. Aguiar, V.K. Michaelis, S. Kroeker. (2011) Elbaite-liddicoatite from Black Rapids Glacier, Alaska. Periodico di Mineralogia, 80 57-73.

A.R. Geisheimer, J.E.C. Wren, V.K. Michaelis, M. Kobayashi, K. Sakai, S. Kroeker, D.B. Leznoff. (2011) Aggregation of [Au(CN)4]- anions: Detection by 15N CP-MAS NMR and the structural factors influencing intermolecular Au...N interactions. Inorganic Chemistry, 50 (4) 1265-1274.

A.J. Lussier, Y. Abdu, F.C. Hawthorne, V.K. Michaelis, P.M. Aguiar, S. Kroeker. (2011) Oscillatory Zoned Liddocoatite from Anjanabonoina, Central Madagascar. 1. Crystal Chemistry and Structure by SREF and 11B and 27Al MAS NMR Spectroscopy. Canadian Mineralogist. 49 63-88.

V.K. Michaelis, S. Kroeker. (2010) 73Ge solid-state NMR of germanium oxide materials: Experimental and theoretical studies. J. Phys. Chem C. 114 (49), 21736-21744.

C. Martineau, V.K. Michaelis, S. Schuller, S. Kroeker. (2010) Liquid-liquid phase separation in model nuclear waste glasses: A solid-state double-resonance NMR study. Chemistry of Materials 22 (17), 4896-4903.

S. Kroeker, C.S. Higman, V.K. Michaelis, N.B. Svenda, S. Schuller.(2010) Precipitation of Mixed-Alkali Molybdates During HLW Vitrification. Scientific Basis for Nuclear Waste Management XXXIV, edited by K. Smith, S. Kroeker, B. Uberuaga, K. Whittle (Mater. Res. Soc. Symp. Proc. 1265, Warrendale, PA), 1265-AA03-03.

T. Aharen, J.E. Greedan, C.A. Bridges, A.A. Aczel, J. Rodriguez, G. McDougall, G.M. Luke, T. Imai, V.K. Michaelis, S. Kroeker, H. Zhou, C. Wiebe, L.M.D. Cranswick. (2010) Magnetic properties of the geometrically frustrated S=1/2 antiferromagnets, La2LiMoO6 and Ba2YMoO6, with the B-site ordered double perovskite structure: Evidence for a collective spin-singlet ground state Physical Review B, 222409.

T. Aharen, J.E. Greedan, C.A. Bridges, A.A. Aczel, J. Rodriguez, G. McDougall, G.M. Luke, V.K. Michaelis, S. Kroeker, H. Zhou, C. Wiebe, L.M.D. Cranswick. (2010) Structure and Magnetic Properties of the S=1 Geometrically Frustrated Double Perovskites La2LiReO6 and Ba2YReO6. Physical Review B, 81, 064436.

T. Aharen, J.E. Greedan, F. Ning, T. Imai, V.K. Michaelis, S. Kroeker, H. Zhou, C. Wiebe, L.M.D. Cranswick. (2009) Magnetic Properties of S=3/2 Geometrically Frustrated Double Perovskites La2LiRuO6 and Ba2YRuO6. Physical Review B, 80, 134423.

S.P. Shafi, M.W. Kotyk, L.M.D. Cranswick, M. Bieringer, V.K. Michaelis, S. Kroeker (2009) In Situ Powder X-Ray Diffraction, Synthesis and Magnetic Properties of the Defect Zircon Phase, ScVO4-x. Inorganic Chemistry, 48, 10553-10559.

Christopher A. Klug, Scott Kroeker, Pedro M. Aguiar, Min Zhou, Donald Stec and Israel E. Wachs. (2009) Insights into Oxygen Exchange between Gaseous O2 and Supported Vanadium Oxide Catalysts via 17O NMR. Chemistry of Materials, 21, 4127-4134.

Vladimir K. Michaelis and Scott Kroeker. (2009) Caesium Volatilisation in Borosilicate Glasses: A Multinuclear Magnetic Resonance Study. Phys. Chem. Glasses: Eur. J. Glass Sci. Techonol. B, 50, 249-252.

Pedro M. Aguiar, Michael J. Katz, Daniel B. Leznoff and Scott Kroeker. (2009) Natural Abundance 13C and 15N Solid-State NMR Analysis of Paramagnetic Transition-Metal Cyanide Coordination Polymers. Physical Chemistry Chemical Physics. 11, 6925-6934.

Vladimir K. Michaelis, Pedro M. Aguiar, Victor V. Terskikh and Scott Kroeker. (2009) Germanium-73 NMR of Glassy and Crystalline Germanium Oxide Phases. Chem. Comm. 4660-4662

Scott Kroeker, Ian Farnan, Sophie Schuller and Thierry Advocat. (2009) 95Mo NMR study of crystallization in model nuclear waste glasses. Scientific Basis for Nuclear Waste Management XXXII, edited by R.B. Rebak, N.C. Hyatt, D.A. Pickett (Mater. Res. Soc. Symp. Proc. Volume 1124, Warrendale, PA, 1124-Q03-06.

Aaron Lussier, Pedro M.Aguiar, Vladimir K. Michaelis, Scott Kroeker and Frank C. Hawthorne. (2009) The Occurence of Tetrahedrally Coordinated Al and B in Tourmaline: An 11B and 27Al MAS NMR Study. American Mineralogist, 94, 785-792.

Pedro M. Aguiar and Scott Kroeker. (2009) Cyanide Orientational Ordering and Copper Electric Field Gradients in CuCN-N2H4. Physical Chemistry Chemical Physics 5, 834-840.

A. Saini, A. Khanna, V.K. Michaelis, S. Kroeker, F. González and D. Hernández. (2009) Structure-property correlations in lead borate and borosilicate glasses doped with aluminium oxide. Journal of Non-Crystalline Solids 355, 45-47.

Aaron J. Lussier, Frank C. Hawthorne, Sasha Herwig, Yassir Abdu, Pedro M. Aguiar, Vladimir K. Michaelis and Scott Kroeker. (2009) Mushroom elbaite from the Kat Chay mine, Momeik, near Mogok Myanmar: 2. Zoning and Crystal Growth. Mineralogical Magazine, 72, 999-1010.

Aaron J. Lussier, Pedro M. Aguiar, Vladimir K. Michaelis, Scott Kroeker, Sasha Herwig, Yassir Abdu and Frank C. Hawthorne. (2008) Mushroom elbaite from the Kat Chay mine, Momeik, near Mogok Myanmar: 1. Crystal Chemistry by SREF, EMPA, MAS NMR and Mössbauer Spectroscopy. Mineralogical Magazine 72, 747-761.

Michael J. Katz, Vladimir K. Michaelis, Pedro M. Aguiar, Renate Yson, H. Lu, H. Kaluarachi, Raymond J. Batchelor, Scott Kroeker, Howard H. Patterson and Daniel B. Leznoff. (2008) Structural and spectroscopic impact of tuning the stereochemical activity of the lone pair in lead(II) cyanoaurate coordination polymers via ancillary ligands. Inorganic Chemistry, 47, 6353-6363.

A.S. Abd-El-Aziz, P.O. Shipman, E.G. Neeland, T.C. Corkery, S. Mohammed, P.D. Harvey, H.M. Mohamed, A.H. Bedair, A.M. El-Agrody, P.M. Aguiar, S. Kroeker. (2008) Benzo[f]- and Benzo[h]Coumarin-Containing Poly(methy methacrylate)s and Poly(methyl methacrylate)s with Pendant Coumarin-Containing Azo Dyes. Macromolecular Chemistry and Physics, 209, 84-103.

V.K. Michaelis, P.M. Aguiar, S. Kroeker. (2007) Probing Alkali Coordination Environments in Alkali Borate Glasses by Multinuclear Magnetic Resonance. Journal of Non-Crystalline Solids, 353, 2582-2590.

A.S. Abd-El-Aziz, N.M. Pereira, D.J. Winram, P. Sidhu, S. Kroeker. (2007) Synthesis and Polymerization of a Four-Arm Star with Pendant Cyclopentadienyliron Moieties. Journal of Inorganic and Organometallic Polymers and Materials, 17, 275-282.

P.M. Aguiar, S. Kroeker. (2007) Boron Speciation and Non-Bridging Oxygens in High-Alkali Borate Glasses. Journal of Non-Crystalline Solids, 353, 1834-1839.

M.J. Katz, P.M. Aguiar, R.J. Batchelor, A.A. Bokov, Z-G Ye, S. Kroeker, D.B. Leznoff. (2006) Structure and Multinuclear Solid-State NMR of a Highly Birefringent Lead-Gold Cyanide Coordination Polymer. Journal of the American Chemical Society, 128(11), 3669-3676.

L. Ouyang, P.M. Aguiar, R.J. Batchelor, S. Kroeker, D.B. Leznoff. (2006) Preparation, Structure and Solid-State NMR Characterization of a Paramagnetic CuI/CuII/ZnII Coordination Polymer with Multiple CN-Binding Modes. Chemical Communications, 7, 744-746.

J. Banerjee, G. Ongie, J. Harder, T. Edwards, C. Larson, S. Sutton, A. Moeller, A. Basu, M. Affatigato, S. Feller, M. Kodama, P.M. Aguiar, S. Kroeker. (2006) Structural Studies of Solution-Made High Alkali Content Borate Glasses. Journal of Non-Crystalline Solids, 352, 674-678.

S. Kroeker, P.M. Aguiar, A. Cerquiera, J. Okoro, W. Clarida, J. Doerr, M. Olesiuk, G. Ongie, M. Affatigato, S.A. Feller. (2006)Alkali Dependence of Tetrahedral Boron in Alkali Borate Glasses. Physics and Chemistry of Glasses: European Jorurnal of Glass Science and Technology Part B, 47, 393-396.

A.S. Abd-El-Aziz, S.A. Carruthers, P.M. Aguiar, S. Kroeker.(2005) Hyperbranched Polymers Containing Cyclopentadienyliron Complexes. Journal of Inorganic and Organometallic Polymers and Materials, 15(3), 349-359.

B.A. Deore, I. Yu, P.M. Aguiar, C. Recksiedler, S. Kroeker, M.S. Freund. (2005) Highly Cross-Linked, Self-doped Polyaniline Exhibiting Unprecedented Hardness. Chemistry of Materials, 17(15), 3803-3805.

P.M. Aguiar, S. Kroeker. (2005) Medium-Range Order in Cesium Borate Glasses Probed by Double-Resonance NMR. Solid-State Nuclear Magnetic Resonance, 27, 10 - 15.

N.D. Draper, R.J. Batchelor, P.M. Aguiar, S. Kroeker, D.B. Leznoff. (2004) Factors Affecting the Solid-State Structure and Dimensionality of Mercury Cyanide/Chloride Double Salts, and NMR Characterization of Coordination. Inorganic Chemistry, 43, 6557-6567.

S. Kroeker, S.A. Feller, M. Affatigato, C. O’Brien, W. Clarida, M. Kodama. (2003) Multiple Four-Coordinated Boron Sites in Caesium Borate Glasses and Their Relation to Medium-Range Order. Physics and Chemistry of Glasses, 44(2), 54-58.

Previous Publications

W. Clarida, J. Berryman, M. Affatigato, S. Feller, S. Kroeker, J. Zwanziger, B. Meyer, F. Borsa, S. W. Martin (2003) Dependence of Four-Coordinated Boron Population upon Alkali Modifier in Borate Glasses. Phys. Chem. Glasses. 44, 215-217.

S. Kroeker, D. Rice and J. F. Stebbins. (2002) Disordering during melting: An oxygen-17 NMR study of crystalline and glassy CaTiSiO5. Amer. Mineral. 87, 572-579.

J.F. Stebbins, L.S. Du, S. Kroeker, P.S. Neuhoff, D. Rice, J. Frye and H.J. Jakobsen. (2002) New opportunities for high-resolution solid-state NMR spectroscopy of oxide materials at 21.1 and 18.8 Tesla fields. Solid State NMR, 21, 105-115.

P.S. Neuhoff, S. Kroeker, L.S. Du, T. Fridriksson and J. F. Stebbins. (2002) Order/disorder and solid solution in natrolite group zeolites: A 29Si and 27Al MAS NMR study. Amer. Mineral. 87, 1307-1320.

S. Kroeker, P.S. Neuhoff and J.F. Stebbins. (2001) Enhanced resolution and quantitation from "ultrahigh" field NMR spectroscopy of glasses. J. Noncryst. Solids, 293-295, 440-445.

J.F. Stebbins, S. Kroeker and D. Andrault. (2001) The mechanism of solution of aluminum oxide in MgSiO3 perovskite. Geophys. Res. Lett. 28(4) 615-618.

S. Kroeker and J.F. Stebbins. (2001) Three-coordinated boron-11 chemical shifts in borates. Inorg. Chem. 40, 6239-6246.

J.R. Berryman, S. A. Feller, M. Affatigato, M. Kodama, B. M. Meyer, S. W. Martin, F. Borsa and S. Kroeker. (2001) Thermal, acoustic, and NMR studies of cesium borate glasses. J. Non-Cryst. Solids, 293-295, 483-489.

J.F. Stebbins, J. V. Oglesby and S. Kroeker. (2001) Oxygen triclusters in CaAl4O7 (grossite) and calcium aluminosilicate glasses. Amer. Mineral. 86, 1307-1311.

J.V. Oglesby, S. Kroeker and J.F. Stebbins. (2001) Potassium hydrogen disilicate: A model compound for 17O NMR of hydrous silicate glasses. Amer. Mineral. 86, 341-347.

S. Kroeker and J.F. Stebbins. (2000) Magnesium coordination environments in glasses and minerals: New insight from high-field Mg-25 MAS NMR. Amer. Mineral. 85, 1459-1464.

P. Zhao, S. Kroeker and J.F. Stebbins. (2000) Non-bridging oxygen sites in barium borosilicate glasses: Results from 11B and 17O NMR. J. Noncryst. Solids, 276, 122-131.

J.F. Stebbins, S. Kroeker, S.K. Lee and T.J. Kiczenski. (2000) Quantification of five- and six-coordinated aluminum in aluminosilicate and fluoride-containing glasses by high-field, high-resolution 27Al NMR. J. Noncryst. Solids 275, 1-6.

J.F. Stebbins, P. Zhao and S. Kroeker. (2000) Non-bridging oxygens in borate glasses: Characterization by 11B and 17O MAS and 3QMAS NMR. Solid State NMR, 16, 9-19.

S. Kroeker, R.E. Wasylishen and J.V. Hanna. (1999) The structure of solid copper(I) cyanide: A multinuclear magnetic and quadrupole resonance study. J. Am. Chem. Soc. 121, 1582-1590.

S. Kroeker and R.E. Wasylishen. (1999) A multinuclear magnetic resonance study of crystalline tripotassium tetracyanocuprate. Can. J. Chem., 77, 1962-1972.

R. Buist, S. Kroeker and J. Peeling. (1999) Temp. depend. of the creatine kinase reaction in rat brain in vivo by 31P NMR saturation transfer. Can. J. Chem., 77, 1887-1891.

S. Kroeker, J.V. Hanna, R.E. Wasylishen, E.W. Ainscough and A.M. Brodie. (1998) Anisotropy in the 31P,63/65Cu indirect spin-spin coupling and 31P nuclear shielding tensors of linear copper(I) phosphines. J. Magn. Reson., 135, 208-215.

S. Kroeker, K. Eichele, R.E. Wasylishen and J.F. Britten. (1997) Cesium-133 NMR study of CsCd(SCN)3: Relative orientation of the chemical shielding and electric field gradient tensors. J. Phys. Chem. B, 101, 3727-3733.

G. Wu, S. Kroeker, R.E. Wasylishen and R.G. Griffin. (1997) Indirect spin-spin coupling in MQMAS NMR spectra of quadrupolar nuclei. J. Magn. Reson., 124, 237-239.

T. Schaefer, S. Kroeker and D.M. McKinnon. (1995) 1H nmr and molecular orbital studies of 2-formylstyrene. Three significant nonplanar conformers at 300 K. Can. J. Chem., 73, 2208-2216.

T. Schaefer, S. Kroeker and D.M. McKinnon. (1995) 1H and 13C nmr and molecular orbital studies of the internal rotational potential and of spin-spin coupling transmission in phenylallene. Can. J. Chem., 73, 1478-1487.

K. Eichele, S. Kroeker, G. Wu and R.E. Wasylishen. (1995) Set-up samples for 199Hg CP/MAS NMR spectroscopy. Solid State NMR, 4, 295-300.

G. Wu, S. Kroeker, and R.E. Wasylishen. (1995) Multinuclear NMR study of dipotassium tetracyanometalates of the group 12 metals in the solid state. Inorg. Chem., 34, 1595-1598.

S. Kroeker and G.Y. Minuk. (1994) Intentional Iron overdose: an institutional review. Can. Med. Assoc. J., 150, 45-48.