Nick J. Mosey
Assistant Professor and
Graduate Coordinator
Department of Chemistry
Queen's University
90 Bader Lane
Kingston, ON, Canada K7L 3N6

email: nick.mosey@chem.queensu.ca
phone: 1-613-533-2650
fax: 1-613-533-6669

Publications

53.   Chen, L; Wang, S.; Mosey, N.J. "Photochemical and Thermochemical Switching Mechanisms of Boron-Based Photochromic Systems - A Density Functional Theory Study." in preparation.  
52.   Kochhar, G.S.; Mosey, N.J. "Mechanochemical Ring-Opening of Cyclobutene under Constant Force and Constant Extension Conditions." in preparation.  
51.   Carkner, C.J.; Mosey, N.J. "Effects of Fluorination on the Static Friction of Sliding Surfaces." in preparation.  
50.   Carkner, C.J.; Lee, R.; Mosey, N.J. "Effects of Fluorination of the Tribological Behavior of Aldehyde Analogs." in preparation.  
49.   Dayal, P.; Evans J.; Mosey, N.J. "Reaction Metrics and Switching Strategies for Temporal QM/MM Simulations." in preparation.  
48.   Blackburn, T.; Du, J.; Mosey, N.J.; Crudden, C.M. "Readily Accessible PMOs Bearing Chiral Binaphthyl Frameworks." in preparation.  
47.   Carver, B.S.; Mosey, N.J. "Effect of Mechanical Stress on Bimolecular Reactions: A Case Study of the 1,3-Dipolar Cycloaddition of Nitrones to Alkenes." in preparation.  
46.   Akhshi, P.; Mosey, N.J.; Wu, G. "Energetics of Ion Movement through a G-Quadruplex DNA Channel." Angewandte Chemie International Edition. in press. Online version.  
45.   Maxwell, C.I.; Liu, C.T.; Neverov, A.A.; Mosey, N.J.; Brown, R.S. "Transition from Concerted to Stepwise Processes as a Function of Leaving Group Ability: Density Functional Theory and Experimental Study of Lyoxide-Promoted Cleavages of Phosphorothioate and Phosphate Triesters in Water and Methanol" Journal of Physical Organic Chemistry. in press. Online version.  
44.   Edwards, D.R.; Maxwell, C.I.; Harkness, R.W.; Neverov, A.A.; Mosey, N.J.; Brown, R.S. "Experimental and Computational Determination of Bronsted Coefficients for Equilibrium Transfer of the O,O-Dimethyl Phosphorothioyl Group between Oxyanion Nucleophiles." Journal of Physical Organic Chemistry. in press. Online version.  
43.   Haw, S.M.; Mosey, N.J. "Tribochemistry of Aldehydes Sheared between (0001) Surfaces of alpha-Alumina from First-Principles Molecular Dynamics." Journal of Physical Chemistry C. 2012, 116, 2132-2145. Special issue on Chemistry and Materials Science at High Pressures. Online version.  
42.   Bailey, A.; Mosey, N.J. "Prediction of Reaction Barriers and Force-Induced Instabilities under Mechanochemical Conditions with a Parameterized Model: A Case Study of the Ring Opening of 1,3-Cyclohexadiene." Journal of Chemical Physics. 2012, 135, 244706. Online version.. Coverage: JCP: BioChemical Physics.  
41.   Zhu, H.; Mosey, N.J. "The Tensile Strengths of Heterogeneous Interfaces: A Comparison of Static and Dynamic First-Principles Calculations." Journal of Chemical Physics. 2011, 135, 244706. Online version.  
40.   Liu, C.T.; Maxwell, C.I.; Pipe, S.G.; Neverov, A.A.; Mosey, N.J.; Brown, R.S. " Methanolysis of Thioamide Promoted by a Simple Palladacycle is Accelerated by 10^8 over the Methoxide Catalyzed Reaction." Journal of the American Chemical Society. 2011, 133, 20068-20071. Online version. Coverage: Chemical and Engineering News.  
39.   Dayal, P.; Weyand, S.A.; McNeish, J.; Mosey, N.J. "Temporal Quantum Mechanics / Molecular Mechanics: Extending the Time Scales of Molecular Dynamics Simulations of Reactions." Chemical Physics Letters. 2011, 516, 263-267. Online version.  
38.   Zhao, W.; Wang, R.; Mosey, N.J.; Petitjean, A. "Alkoxyamine-derived Formamidines: Configurational Control and Molecular Folding." Organic Letters. 2011, 13, 5160-5163. Online version.  
37.   Capela, M.; Mosey, N.J.; Xing, L.; Wang, R.; Petitjean, A. "Amine Exchange in Formamidines." Chemistry - A European Journal. 2011, 17, 4598-4612. Online version.  
36.   Haw, S.M.; Mosey, N.J. "Chemical Response of Aldehydes to Compression between (0001) Surfaces of Alumina." Journal of Chemical Physics. 2011, 134, 014702. Online version. (Cover article)  
35.   Bissesur, R.; Loppnow, G.; Mosey, N.J.; Carran, J.; Chik, J. "Chemistry: Student Activity, Chemical Reactivity Workbook." Nelson Education, Toronto (2011).  
34.   Liu, C.T.; Maxwell, C.I.; Neverov, A.A.; Mosey, N.J.; Brown, R.S. "Mechanistic and Computational Study of Palladacycle-Catalyzed Decomposition of a Series of Neutral Phosphorothioate Triesters in Methanol." Journal of the American Chemical Society. 2010, 132, 16599-16609. Online version.  
33.   Tian, Z.; Stairs, R.A.; Mosey, N.J.; Dust, J.M.; Kraft, T.M.; Buncel, E. "Spirooxazine to Merooxazine Interconversion in the Presence and Absence of Zinc. Approach to a Bistable Photochemical Switch." Journal of Physical Chemistry A. 2010, 114, 11900-11909. Online version.  
32.   Carkner, C.J.; Mosey, N.J. "Slip Mechanisms of Hydroxylated Al2O3 (0001)/(0001) Interfaces: A First-Principles Molecular Dynamics Study. Journal of Physical Chemistry C. 2010, 114, 17709-17719. Online version.  
31.   Kochhar, G.S.; Bailey, A.; Mosey, N.J. "Competition between Orbitals and Stress in Mechanochemistry." Angewandte Chemie International Edition. 2010, 49, 7452-7455. Online version.  
30.   Carkner, C.J.; Haw, S.M.; Mosey, N.J. "Effect of Adhesive Interactions on Static Friction at the Atomic Scale." Physical Review Letters. 2010, 105, 056102. Online version.  
29.   Mosey, N.J. "Compression-Induced Polymerization of Aldehydes: A Quantum Chemical Study." Journal of Chemical Physics. 2010, 132, 134513. Online version.  
28.   Mosey, N.J.; Carter, E.A. "Shear Strength of Chromia across Multiple Length Scales: an LDA+U Study." Acta Materialia. 2009, 57, 2933-2943. Online version.  
27.   Shakhvorostov, D.; Muser, M.H.; Mosey, N.J.; Song, Y.; Norton, P.R. "Correlating Cation Coordination, Stiffness, Phase Transition Pressures and Smart Materials Behavior in Metal Phosphates." Physical Review B. 2009, 79, 094107. Online version.  
26.   Mosey, N.J.; Carter, E.A. "Ab initio LDA+U Prediction of the Tensile Properties of Chromia across Multiple Length Scales." Journal of the Mechanics and Physics of Solids. 2009, 57, 287-304. Online version.  
25.   Rowley, C.N.; Mosey, N.J.; Woo, T.K. "A Computational Experiment of the endo versus exo Preference in a Diels-Alder Reaction." Journal of Chemical Education. 2009, 86, 199-201. Online version.  
24.   MacQuarrie, S.; Thompson, M.; Blanc, A.; Mosey, N.J.; Lemieux, R.P.; Crudden, C.M. "Chiral Mesoporous Organosilicates based on Axialy Chiral Monomers." Journal of the American Chemical Society. 2008, 130, 14099-14101. Online version. Coverage: Nature Chemistry.  
23.   Mosey, N.J.; Liao, P.; Carter, E.A. "Rotationally-Invariant ab initio Evaluation of Exchange and Coulomb Parameters for DFT+U Calculations." Journal of Chemical Physics. 2008, 129, 014103. Online version.  
22.   Shakvorostov, D.; Muser, M.H.; Mosey, N.J.; Munoz-Paniagua, D.J.; Pereira, G.; Song, Y.; Norton, P.R. "On the Pressure-Induced Amorphization of Zinc Phosphates." Journal of Chemical Physics. 2008, 128, 074706. Online version.  
21.   Mosey, N.J.; Carter, E.A. "Ab initio Evaluation of Coulomb and Exchange Parameters for DFT+U Calculations." Physical Review B. 2007, 76, 155123. Online version.  
20.   Zhu, J.; Mosey, N.J.; Woo, T.K.; Huang, Y. " A Study of the Adsorption of Toluene in Zeolite LiNa-Y by Solid-State NMR Spectroscopy." Journal of Physical Chemistry C. 2007, 111, 13427-13436. Online version.  
19.   Mosey, N.J.; Muser, M.H. "Atomistic Modeling of Friction." Reviews in Computational Chemistry. K.B. Lipkowitz, R. Larter, T.R. Cundari, Eds. Wiley-VCH, New York, 2007, Vol. 25, pp 67-124. (Invited book chapter).  
18.   Lacey, D.; Hu, X.K.; Loboda, A.V.; Mosey, N.J.; Lipson, R.H. "Aspirin Revealed: A Strategy for Detecting Acetylsalicylic Acid by MALDI Mass Spectrometry." International Journal of Mass Spectrometry. 2007, 261, 192-198. Online version.  
17.   Mosey, N.J.; Woo, T.K. "Computational Catalyst Design: An Introduction and Overview of Current Technologies." Advanced Catalyst Design II. The Catalyst Group Resources, Inc., Sprint House, PA, 2006, pp 45-85.  
16.   Mosey, N.J.; Woo, T.K.; Kasrai, M.; Norton, P.R.; Bancroft, G.M.; Muser, M.H. "Interpretation of Experiments on ZDDP Anti-Wear Additives and Films through Pressure-Induced Cross-Linking." Tribology Letters. 2006, 24, 105-114. Online version.  
15.   Nistor, R.; Polihronov, J.G.; Muser, M.H.; Mosey, N.J. "A Generalization of the Charge Equilibration Method for Non-Metallic Materials." Journal of Chemical Physics. 2006, 125, 094108. Online version.  
14.   Mosey, N.J.; Woo, T.K. "Ab ab initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates." Inorganic Chemistry. 2006, 45, 7464-7479. Online version.  
13.   Mosey, N.J.; Woo, T.K. "Insights into the Chemical Nature of Zinc Dialkyldithiophosphates in their Isomeric and Decomposed Forms through Molecular Simulation." Tribology International. 2006, 39, 979-993. Online version.  
12.   Wanapun, D.; Van Gorp, K.A.; Mosey, N.J.; Kerr, M.A.; Woo, T.K. "The Mechanism of 1,3-Dipolar Cycloaddition Reactions of Cyclopropanes and Nitrones: A Theoretical Study." Canadian Journal of Chemistry. 2005, 83, 1752-1767. Online version.  
11.   Mosey, N.J.; Muser, M.H.; Woo, T.K. "Molecular Mechanisms of Anti-Wear Pad Formation and Functionality." Proceedings of the World Tribology Congress III. 2005, 3, 63954.  
10.   Mosey, N.J.; Woo, T.K.; Muser, M.H. "Mechanisms of Wear Inhibition by ZDDP Lubricant Additives - Insights from Molecular Scale Simulations." Preprints of the American Chemical Society Division of Petroleum Chemistry. 2005, 50, 332-335.  
9.   Mosey, N.J.; Woo, T.K.; Muser, M.H. "Rational Design of New Anti-Wear Additives for Engine Lubricants through Molecular Simulation." Preprints of the American Chemical Society Division of Petroleum Chemistry. 2005, 50, 291-294.  
8.   Mosey, N.J.; Woo, T.K. "Formation of Zinc Phosphate Polymers and Networks through the Insertion of Metathiophosphates into Zinc Dialkyldithiophosphates." Inorganic Chemistry. 2005, 44, 7274-7276. Online version.  
7.   Mosey, N.J.; Woo, T.K.; Muser, M.H. "Energy Dissipation via Quantum Chemical Hysteresis during High-Pressure Compression: A First-Principles Molecular Dynamics Study of Phosphates." Physical Review B. 2005, 72, 054124. Online version.  
6.   Mosey, N.J.; Muser, M.H.; Woo, T.K. "Molecular Mechanisms for the Functionality of Lubricant Additives." Science. 2005, 307, 1612-1615. Online version. Coverage: Science News. Science Now. Chemical and Engineering News. Washington Post. Tribology and Lubricant Technologies 1. Tribology and Lubricant Technologies 2.  
5.   Lam, S.; Shi, Y.J.; Mosey, N.J.; Woo, T.K.; Lipson, R.H. "Mechanisms for the Formation of Gas-Phase Protonated Alcohol-Ether Adducts by VUV Laser Ionization and Density Functional Calculations." Journal of Chemical Physics. 2004, 121, 10006-10014. Online version.  
4.   Mosey, N.J.; Woo, T.K. "A Quantum Chemical Study of the Unimolecular Decomposition Reactions of Zinc Dialkyldithiophosphate Anti-Wear Additives." Journal of Physical Chemistry A. 2004, 108, 6001-6016. Online version.  
3.   Mosey, N.J.; Woo, T.K. "The Finite Temperature Structure and Dynamics of Zinc Dialkyldithiophosphate Wear Inhibitors: a Density Functional Theory and ab initio Molecular Dynamics Study." Journal of Physical Chemistry A. 2003, 107, 5058-5070. Online version.  
2.   Mosey, N.J.; Hu, A.; Woo, T.K. "Ab initio Molecular Dynamics Simulations with a HOMO-LUMO Gap Biasing Potential to Accelerate Rare Reaction Events" Chemical Physics Letters. 2003, 373, 498-505. Online version.  
1.   Mosey, N.J.; Baines, K.M.; Woo, T.K. "Mechanism of the Addition of Nonenolizable Aldehydes and Ketones to (Di)metallenes: A Density Functional and Multiconfigurational Perturbation Theory Study." Journal of the American Chemical Society. 2002, 124, 13306-13321. Online version.