McMaster University (Hamilton, ON)
people & news	publications

2012

L.J.M. Davis, X.J. He, A.D. Bain, G.R. Goward, "Studies of Lithium Ion Dynamics in Paramagnetic Cathode Materials Using 6Li 1D Selective Inversion Methods," Solid State Nuclear Magnetic Resonance (2012) acepted. http://dx.doi.org/10.1016/j.ssnmr.2012.01.002

2011

F. Blanc, L. Spencer and G.R. Goward, "Quadrupolar NMR of Ionic Conductors, Batteries, and Other Energy-related Materials", Encyclopedia of Magnetic Resonance, Wiley (2011). http://dx.doi.org/10.1002/9780470034590.emrstm1215

B.L. Ellis, T.N. Ramesh, L.J.M. Davis, G.R. Goward, and L.F. Nazar, "Structure and Electrochemistry of Two-Electron Redox Couples in Lithium Metal Fluorophosphates Based on the Tavorite Structure," Chem. Mater. 23 (2011) 5138–5148. http://dx.doi.org/10.1021/cm201773n

L.J.M. Davis, B. Ellis, T.N. Ramesh, L.F. Nazar, A.D. Bain, and G.R. Goward, "6Li 1D EXSY NMR Spectroscopy: A New Tool for Studying Lithium Dynamics in Paramagnetic Materials Applied to Monoclinic Li2V(PO4)F," J. Phys. Chem. C 115 (2011) 22603–22608. http://dx.doi.org/10.1021/jp2059408

A.D. Bain, M. Baron, S.K. Burger, V.J. Kowalewski, M.B. Rodriguez, "Interconversion Study in 1,4-Substituted Six-Membered Cyclohexane-Type Rings. Structure and Dynamics of trans-1,4-Dibromo-1,4-dicyanocyclohexane," J. Phys. Chem. A 115 (2011) 9207-9216. http://dx.doi.org/10.1021/jp205375f

A.D. Bain "Radiofrequency Pulses: Response of Nuclear Spins", Encyclopedia of Magnetic Resonance (2011). http://dx.doi.org/10.1002/9780470034590.emrstm0443.pub2

G.J. Schrobilgen and M. Gerken, "Noble Gas Elements", Encyclopedia of Magnetic Resonance (2011). http://dx.doi.org/10.1002/9780470034590.emrstm0346.pub2

T.L. Spencer, A. Ramzy, V. Thangadurai, and G.R. Goward, "Structural Complexity and Electrical Properties of the Garnet-Type Structure LaLi0.5Fe0.2O2.09 Studied by 7Li and 139La Solid State NMR Spectroscopy and Impedance Spectroscopy," Chemistry of Materials 23 (2011) 3105–3113. http://dx.doi.org/10.1021/cm200823p

M. Ababneh-Khasawneh, B. Fortier-McGill, M. Occhionorelli, and A.D. Bain, "Solvent Effects on Chemical Exchange in a Push-Pull Ethylene as Studied by NMR and Electronic Structure Calculations," J. Phys. Chem. A 115 (2011) 7531-7537. http://dx.doi.org/10.1021/jp201885q

C.M. Widdifield, A.D. Bain, and D.L. Bryce, "Definitive Solid-State 185/187Re NMR Spectral Evidence for and Analysis of the Origin of High-Order Quadrupole-Induced Effects for I = 5/2," Physical Chemistry Chemical Physics 13 (2011) 12413-12420. (Cover Article) http://dx.doi.org/10.1039/c1cp20572b

R.M. Epand. and R.F. Epand, "Bacterialmembrane lipids in the action of antimicrobial agents," J. Pept. Sci. 17 (2011) 298–305. (Review) http://dx.doi.org/10.1002/psc.1319

R. Selvaratnam, S. Chowdhury, B. VanSchouwen, and G. Melacini, "Mapping allostery through the covariance analysis of NMR chemical shifts," Proc. Natl. Acad. Sci. USA 108 (2011) 6133-6138. http://dx.doi.org/10.1073/pnas.1017311108

D.A. Torchetti, M. Fu, D.C. Christensen, K.J. Nelson, T. Imai, H.C. Lei, and C. Petrovic, "77Se NMR investigation of the KxFe2-ySe2 high-Tc superconductor (Tc=33 K)," Phys. Rev. B 83 (2011) 104508. http://dx.doi.org/10.1103/PhysRevB.83.104508

J.W. Traer, K.J. Soo, M. Vijayakumar, and G.R. Goward, "Elucidating the Time Scale and Geometry of Phosphate and Phosphonate Rotation in Solid Acid Electrolytes Using Multinuclear NMR," J. Phys. Chem. C 115 (2011) 6064–6072. http://dx.doi.org/10.1021/jp1081142

A. Kuhn, S. Narayanan, L. Spencer, G. Goward, V. Thangadurai, and M. Wilkening, "Li self-diffusion in garnet-type Li7La3Zr2O12 as probed directly by diffusion-induced 7Li spin-lattice relaxation NMR spectroscopy," Phys. Rev. B 83 (2011) 094302. http://dx.doi.org/10.1103/PhysRevB.83.094302

C.K. Anand, A.D. Bain, S.C. Watson, "Use of Continuous Optimization Methods to Find Carbon Links in 2D INADEQUATE Spectra," Journal of Magnetic Resonance 210 (2011) 146-150. http://dx.doi.org/10.1016/j.jmr.2011.02.018

L. Spencer, E. Coomes, E. Ye, V. Terskikh, A. Ramzy, V. Thangadurai, and G. Goward, "Structural Analysis of Lanthanum-Containing Battery Materials Using 139La Solid-State NMR," Canadian Journal of Chemistry 89 (2011) 1105-1117. (Special Issue) http://dx.doi.org/10.1139/v11-049

T.L. Spencer, G.R. Goward, A.D. Bain, "Exact Calculation of the Response of a Quadrupolar Nucleus to Radiofrequency Irradiation," Canadian Journal of Chemistry 89 (2011) 764-769. (Special Issue) http://dx.doi.org/10.1139/V11-024

L.J.M. Davis, I. Heinmaa, B.L. Ellis, L.F. Nazar and G.R. Goward, "Influence of particle size on solid solution formation and phase interfaces
in Li0.5FePO4 revealed by 31P and 7Li solid state NMR spectroscopy," Phys. Chem. Chem. Phys. 13 (2011) 5171-5177. http://dx.doi.org/10.1039/c0cp01922d

A.D. Bain, C.K. Anand, Z. Nie, "Exact Solution of the CPMG Pulse Sequence with Phase Variation Down the Echo Train: Application to R2 Measurements," Journal of Magnetic Resonance 209 (2011) 183-194. http://dx.doi.org/10.1016/j.jmr.2011.01.009

A.D. Bain and B. Berno, "Liouvillians in NMR: the Direct Method Revisited," Progress in Nuclear Magnetic Resonance Spectroscopy 59 (2011) 223-244. (Invited Review) http://dx.doi.org/10.1016/j.pnmrs.2010.12.002

J. Milojevic, G. Melacini, "Stoichiometry and Affinity of the Human Serum Albumin-Alzheimer's A-beta Peptide Interactions," Biophys J. 100 (2011) 183-192. http://dx.doi.org/10.1016/j.bpj.2009.08.028

R.J. Kalbasi, A.R. Massah, F. Zamani, A.D. Bain, B. Berno, "Metal (Co, Mn)-amine-functionalized mesoporous silica SBA-15: synthesis, characterization and catalytic properties in hydroxylation of benzene", J Porous Mater 18 (2011) 475-482. http://dx.doi.org/10.1007/s10934-010-9400-6

2010

N. Vasdev, M.D. Moran, H.M. Tuononen, R. Chirakal, R.J. Suontamo, A.D. Bain and G.J. Schrobilgen, "NMR Spectroscopic Evidence for the Intermediacy of XeF3- in XeF2/F- Exchange, Attempted Syntheses and Thermochemistry of XeF3- Salts, and Theoretical Studies of the XeF3- Anion", Inorganic Chemistry 49 (2010) 8997-9004. http://dx.doi.org/10.1021/ic101275m

A.D. Bain "COSY: Quantitative Analysis," Chapter 13, Multidimensional NMR Methods for the Solution State (EMR Books), Eds. G.A. Morris and J.W. Emsley, Wiley (2010) pp. 167-176. http://dx.doi.org/10.1002/9780470034590.emrstm0095

A.D. Bain, C.K. Anand, Z. Nie, "Exact Solution to the Bloch Equations and Application to the Hahn Echo", Journal of Magnetic Resonance 206 (2010) 227-240. http://dx.doi.org/10.1016/j.jmr.2010.07.012

A.D. Bain, D.W. Hughes, C.K. Anand, Z. Nie, V.J. Robertson, "Problems, artifacts and solutions in the INADEQUATE NMR experiment," Magnetic Resonance in Chemistry 48 (2010) 630-641. http://dx.doi.org/10.1002/mrc.2639

E.T. McNicholl, R. Das, S. SilDas, S.S. Tayler, G. Melacini, "Communication between Tandem cAMP Binding Domains in the Regulatory Subunit of Protein Kinase A-I alpha as Revealed by Domain-silencing Mutations," J. Biol. Chem. 285 (2010) 15523-15537. http://dx.doi.org/10.1074/jbc.M110.105783

L.S. Cahill, Y. Iriyama, L.F. Nazar and G.R. Goward, "Synthesis of Li4V(PO4)2F2 and 6,7Li NMR studies of its lithium ion dynamics," J. Mater. Chem. 20 (2010) 4340-4346. http://dx.doi.org/10.1039/b926838c

M.J. Hughes, M. Gerken, H.P.A. Mercier and G.J. Schrobilgen, "Syntheses and Multi-NMR Study of fac- and mer-OsO3F2(NCCH3) and the X-ray Crystal Structure (n=2) and Raman Spectrum (n=0) of fac-OsO3F2(NCCH3)·nCH3CN," Inorg. Chem. 49 (2010) 4768–4780. http://dx.doi.org/10.1021/ic100383p

S.K. Amini, H. Shaghaghi, A.D. Bain, A. Chabok, M. Tafazzoli, "Magnetic resonance tensors in uracil: Calculation of 13C, 15N, 17O NMR chemical shifts, 17O and 14N electric field gradients and measurement of 13C and 15N chemical shifts," Solid State Nuclear Magnetic Resonance 37 (2010) 13-20. http://dx.doi.org/10.1016/j.ssnmr.2009.12.001

T.R. Field and A.D. Bain, "Origins of Spin Noise," Applied Magnetic Resonance 38 (2010) 167-178. (Special issue "Spin and Magnetic Field Effects in Chemistry and Related Phenomena"). http://dx.doi.org/10.1007/s00723-009-0107-2

J.W. Traer and G.R. Goward, "The proton dynamics of imidazole methylphosphonate: an example of cooperative ionic conductivity," Physical Chemistry Chemical Physics 12 (2010) 263-272. http://dx.doi.org/10.1039/b917360a

L.J.M. Davis, I. Heinmaa and G.R. Goward, "Study of Lithium Dynamics in Monoclinic Li3Fe2(PO4)3 using 6Li VT and 2D Exchange MAS NMR Spectroscopy," Chem. Mater. 22 (2010) 769–775. (special issue) http://dx.doi.org/10.1021/cm901402u

2009

L.S. Cahill, G.R. Goward "Intermolecular Interactions & Structural Motifs," Chapter 21, NMR Crystallography EMR Handbook, Eds. R.K. Harris, R.E. Wasylishen, M.J. Duer, Wiley (2009) pp. 305-319. http://dx.doi.org/10.1002/9780470034590.emrstm1074

J. Milojevic, A. Raditsis, G. Melacini, "Human Serum Albumin Inhibits A beta Fibrillization through a "Monomer-Competitor" Mechanism," Biophysical Journal 97 (2009) 2585-2594. http://dx.doi.org/10.1016/j.bpj.2009.08.028

R.M. Gregory, A.D. Bain, "The effects of finite rectangular pulses in NMR: Phase and intensity distortions for a spin-1/2," Concepts in Magnetic Resonance Part A 34A (2009) 305-314. http://dx.doi.org/10.1002/cmr.a.20147

R.M. Epand, R.F. Epand, B. Berno, L. Pelosi and G. Brandolin, "Phosphatidic Acid Association with the Bovine Mitochondrial ADP/ATP Carrier," Biochemistry 48 (2009) 12358–12364. http://dx.doi.org/10.1021/bi901769r

M. Vijayakumar, A.D. Bain and G.R. Goward, "Investigations of Proton Conduction in the Monoclinic Phase of RbH2PO4 Using Multinuclear Solid-State NMR," Journal of Physical Chemistry C 113 (2009) 17950–17957. http://dx.doi.org/10.1021/jp903408v

R. Das, S. Chowdhury, M.T. Mazhab-Jafari, S. SilDas, R. Selvaratnam, G. Melacini, "Dynamically Driven Ligand Selectivity in Cyclic Nucleotide Binding Domains," Journal of Biological Chemistry 284 (2009) 23682-23696. http://dx.doi.org/10.1074/jbc.M109.011700

J.S. Hartman, B. Berno, P. Hazendonk, C. Kirby, E. Ye, J. Zwanziger, A. Bain, "NMR Studies of Nitrogen Doping in the 4H Polytype of Silicon Carbide: Site Assignments and Spin-Lattice Relaxation," Journal of Physical Chemistry C 113 (2009) 15024–15036. http://dx.doi.org/10.1021/jp904639n

J. Kooistra, J. Milojevic, G. Melacini, J. Ortega, "A New Function of Human HtrA2 as an Amyloid-beta Oligomerization Inhibitor," Journal of Alzheimers Disease 17 (2009) 281-294. http://dx.doi.org/10.3233/JAD-2009-1037

S.K. Amini, M. Tafazzoli, H.A. Jenkins, G.R. Goward, A.D. Bain, "Measurement and calculation of 13C and 15N NMR chemical-shift tensors of a push-pull ethylene," Canadian Journal of Chemistry Revue Canadienne De Chimie 87 (2009) 556-563. http://dx.doi.org/10.1139/V09-018

C.K. Anand, A.D. Bain, A. Sharma, "Optimized Sampling Patterns for Multidimensional T2 Experiments," Journal of Magnetic Resonance 197 (2009) 63-70. http://dx.doi.org/10.1016/j.jmr.2008.12.005

2008

H. Huang, J. Milojevic, G. Melacini, "Analysis and optimization of saturation transfer difference NMR experiments designed to map early self-association events in amyloidogenic peptides," Journal of Physical Chemistry B 112 (2008) 5795-5802. http://dx.doi.org/10.1021/jp7118718

R. Das, M.T. Mazhab-Jafari, S. Chowdhury, S. SilDas, R. Selvaratnam, G. Melacini, "Entropy-driven cAMP-dependent allosteric control of inhibitory interactions in exchange proteins directly activated by cAMP," Journal of Biological Chemistry 283 (2008) 19691-19703. http://dx.doi.org/10.1074/jbc.M802164200

R.M. Epand, S. Rotem, A. Mor, B. Berno, and R.F. Epand, "Bacterial Membranes as Predictors of Antimicrobial Potency," Journal of the American Chemical Society 130 (2008) 14346-14352. http://dx.doi.org/10.1021/ja8062327

Y. Makimura, L.S. Cahill, Y. Iriyama, G.R. Goward, and L.F. Nazar, " Layered Lithium Vanadium Fluorophosphate, Li5V(PO4)2F2: A 4 V
Class Positive Electrode Material for Lithium-Ion Batteries," Chemistry of Materials 20 (2008) 4240–4248. http://dx.doi.org/10.1021/cm702346n

G. Ye, C.M. Mills, G.R. Goward, " Influences of Casting Solvents on Proton Dynamics Within Sulfonated Polyether Ether Ketones (S-PEEK) Studied Using High-resolution Solid State NMR," Journal of Membrane Science 319 (2008) 238-243. http://dx.doi.org/10.1016/j.memsci.2008.03.039

W. Wang, A.D. Bain, Li-Qiong Wang, G.J. Exarhos, and A.D.Q. Li, "Molecular self-assembly inhibition leads to basket-shaped cyclophane formation with chiral dynamics," Journal of Physical Chemistry A 112 (2008) 3094-3103. http://dx.doi.org/10.1021/jp077650a

M. Vijayakumar, J.F. Britten, and G.R. Goward, "Investigations of the Phase Transition and Proton Dynamics in Rubidium Methane Phosphonate Studied by Solid-State NMR," Journal of Physical Chemistry C 112 (2008) 5221-5231. http://dx.doi.org/10.1021/jp710336h

L.S. Cahill, C.W. Kirby, and G.R. Goward, " 6Li { 31P } Rotational-Echo, Double-Resonance Studies of Lithium Ion Site Dynamics in Li3V2(PO4)3," Journal of Physical Chemistry C 112 (2008) 2215-2221. http://dx.doi.org/10.1021/jp077254s

A. Bain, "Chemical Exchange," Annual Reports on NMR Spectroscopy 63 (2008) 23-48. http://www.sciencedirect.com/science/journal/00664103

2007

L.S. Cahill, R.P. Chapman, C.W. Kirby and G.R. Goward, "The Challenge of Paramagnetism in Two-Dimensional 6Li 7Li Exchange NMR," Applied Magnetic Resonance 32 (2007) 565-581.
http://dx.doi.org/10.1007/s00723-007-0046-8

C.K. Anand, A.D. Bain, Z.H. Nie, "Simulation of steady-state NMR of coupled systems using Liouville space and computer algebra methods," Journal of Magnetic Resonance 189 (2007) 200-208. http://dx.doi.org/10.1016/j.jmr.2007.09.012

J.W. Traer, G.R. Goward, "Solid-state NMR studies of hydrogen bonding networks and proton transport pathways based on anion and cation dynamics," Magnetic Resonance in Chemistry 45 (2007) S135-S143. http://dx.doi.org/10.1002/mrc.2127

G. Ye, B. Fortier-McGill, J.W. Traer, A. Czardybon, G.R. Goward, "Probing proton mobility in polyvinazene and its sulfonated derivatives using 1H solid-state NMR," Macromolecular Chemistry and Physics 208 (2007) 2076-2084. http://dx.doi.org/10.1002/macp.200700203

B. Li, L. Xu, Q. Wu, T. Chen, P. Sun, Q. Jin, D. Ding, X. Wang, G. Xue, A.C. Shi, "Various types of hydrogen bonds, their temperature dependence and water-polymer interaction in hydrated poly(acrylic acid) as revealed by 1H solid-state NMR spectroscopy," Macromolecules 40 (2007) 5776-5786. http://dx.doi.org/10.1021/ma070485c

J.W. Traer, J.F. Britten, G.R. Goward, "A Solid-State NMR Study of Hydrogen-Bonding Networks and Ion Dynamics in Benzimidazole Salts" Journal of Physical Chemistry B 111 (2007) 5602-5609. http://dx.doi.org/10.1021/jp071471b

G. Ye, C.A. Hayden, G.R. Goward, "Proton dynamics of nafion and Nafion/SiO2 composites by solid state NMR and pulse field gradient NMR," Macromolecules 40 (2007) 1529-1537. http://dx.doi.org/10.1021/ma0621876

M.A.M. Forgeron, R.E. Wasylishen, M. Gerken, G.J. Schrobilgen,
"Solid-State 129Xe and 131Xe NMR Study of the Perxenate Anion XeO64-"
Inorganic Chemistry 46 (2007) 3585-3592. http://dx.doi.org/10.1021/ic0624524

D.S. Brock, V. Bilir, H.P.A. Mercier, G.J. Schrobilgen, "XeOF2, F2OXeN equivalent to CCH3, and XeOF2 center dot nHF: Rare examples of Xe(IV) oxide fluorides" Journal Of The American Chemical Society 129 (2007) 3598-3611.
http://dx.doi.org/10.1021/ja0673480

J.S. Hartman, A. Narayanan, S.S. Rigby, D.R. Sliwinski, N.M. Halden, A.D. Bain, "Heterogeneities in sol-gel-derived paramagnetics-doped forsterites and willemites - Electron microprobe analysis and stretched-exponential 29Si MAS NMR spin-lattice relaxation studies" Canadian Journal Of Chemistry Revue Canadienne De Chimie 85 (2007) 56-65.

2006

J.W. Traer, E. Montoneri, A. Samoson, J. Past, T. Tuherm, and G.R. Goward, "Unraveling the Complex Hydrogen Bonding of a Dual-Functionality Proton Conductor Using Ultrafast Magic Angle Spinning NMR, " Journal of the American Chemical Society 128 (2006) 4747-4754. http://dx.doi.org/10.1021/cm060514i

G. Ye, N. Janzen, G.R. Goward, "Solid-state NMR study of two classic proton conducting polymers: Nafion and sulfonated poly(ether ether ketone)s," Macromolecules 39 (2006) 3283-3290. http://dx.doi.org/10.1021/ma0523825

A.D. Bain, H. Chen, P.H.M. Harrison, "Studies of structure and dynamics in a nominally symmetric twisted amide by NMR and electronic structure calculations," Canadian Journal of Chemistry 84 (2006) 421-428.

A.D. Bain, "A simple proof that third-order quadrupole perturbations of the NMR central transition of half-integral spin nuclei are zero," Journal of Magnetic Resonance 179 (2006) 308-310.
http://dx.doi.org/10.1016/j.jmr.2006.01.007

A.R. Czardybon and G.R. Goward, "6,7Li NMR study of ion mobility on the molecular scale in lithated imidazole complexes," Solid State Ionics 177 (2006) 1405-1411. http://dx.doi.org/10.1016/j.ssi.2006.07.024

M. Gerken, P. Hazendonk, A. Iuga, J.P. Mack, H.P.A. Mercier and G.J. Schrobilgen, "The solid-state 19F NMR spectrum of [N(CH3)4][IO2F2], a vibrational study of [N(CH3)4][IO3] and [N(CH3)4][IO3]·2H2O, and the X-ray crystal structures of [N(CH3)4][IO2F2] and [N(CH3)4][IO3]," Journal of Fluorine Chemistry 127 (2006) 1328-1338. http://dx.doi.org/10.1016/j.jfluchem.2006.06.014

L.S. Cahill, R.P. Chapman, J.F. Britten, G.R. Goward, "7Li NMR and two-dimensional exchange study of lithium dynamics in monoclinic Li3V2(PO4)(3)," Journal of Physical Chemistry B 110 (2006) 7171-7177. http://dx.doi.org/10.1021/jp057015+