“What sets [their] publications apart from the broad majority of researchers is that high-quality quantum chemical simulations are not merely presented, but also interpreted in detail and used to derive general ideas and interpretations of physical laws. To put it in a nutshell: I have rarely read more meaningful papers."

Tenure application reviewer

70. Jahangiri, S.; Mosey, N.J. “Computational Investiagion of the Oxygen Evolution Reaction Catalyzed by Nickel (Oxy)hydroxide Complexes.” J. Phys. Chem. C, 2018, 122, 25785.

The catalytic behavior of nickel oxy(hydroxide) complexes containing one to four nickel atoms toward the oxygen evolution reaction was investigated with density functional theory (DFT). The accuracy of the methodology was verified by comparison with the results of complete active space self-consistent field and coupled cluster calculations performed on a model nickel hydroxide system. The DFT methodology was found to be a suitable choice for investigating the oxygen evolution reaction catalyzed by nickel oxy(hydroxide) complexes. The results of the DFT calculations demonstrate the importance of the oxidation state of nickel in determining the catalytic efficiency of the clusters. A cubic cluster containing four Ni(III) atoms was found to have the best catalytic efficiency, with hydrogen abstraction free energies and an overpotential comparable to those of the bulk nickel oxyhydroxide. This cluster represents the smallest model of the bulk material. The presence of iron in a model cluster was found to increase the catalytic efficiency, which is in agreement with experimental findings on the bulk catalysts. The results presented here are expected to help efforts to design more efficient nickel oxy(hydroxide) cluster catalysts for water oxidation.

 69. Stuart, D.; Mosey, N.J. “Direct Inversion of the Iterative Subspace with Contracted Planewave Basis Functions.” J. Comp. Chem., 2018, 39, 1890.

A new method is developed an presented to incorporate exact exchange into electronic structure calculations of periodic systems. The method uses basis functions consisting of contracted planewaves, and draws on elements derived from the localized and extended represtations of these functions. The results demonstrate that this method is approximately two orders of magnitude faster than those employing planewave basis sets and approximately one order of magnitude faster than previous methods employing contracted planewave basis functions.

68. Jahangiri, S.; Mosey, N.J. “Molecular Structure and Interactions of Water Intercalated in Nickel Hydroxide.” Phys. Chem. Chem. Phys., 2018, 20, 11444.

Density functional theory and tight-binding density functional theory calculations are used to investigate the structure of alpha-nickel hydroxide. The results shed light on the structure of this system, the role of intercalated water molecules and ions in forming the structure, and the mechanical stability of the material.


67. Jahangiri, S.; Mosey, N.J. “Density-Functional Tight-Binding Investigation of the Structure, Stability and Material Properties of Nickel Hydroxide Nanotubes.” Nanotechnology, 2018, 21, 025708.

Self-consistent-charge density-functional tight-binding calculations to examine the stabilities, electronic properties, and mechanical properties of nickel hydroxide nanotubes along with the energetics associated with the adsorption of water by these systems. The stabilities of the nanotubes were examined by calculating strain energies and performing molecular dynamics simulations. The results indicate that single-walled nickel hydroxide nanotubes are stable at room temperature. The nanotubes were also found to be insulators with size-dependent band gaps and to possess size-dependent mechanical properties that are similar in magnitude to those of other inorganic nanotubes. Despite this size-dependence, both the electronic and mechanical properties were found to be almost independent of the helical structure of the nanotubes. The calculations also show that water molecules have higher adsorption energies when binding to the interior of the nickel hydroxide nanotubes when compared to adsorption in nanotubes formed from other two-dimensional materials such as graphene. The increased adsorption energy is due to the hydrophilic nature of nickel hydroxide.


66. Larrea, C.; Baddeley, C.; Narouz, M.; Mosey, N.; Horton, J.H.; Crudden, C. “N-Heterocyclic Carbene Self-Assembled Monolayers on Copper and Gold: Dramatic Effect of Wingtip Groups on Binding, Orientation and Assembly.” ChemPhysChem, 2017, 18, 3536.

Experiments and DFT calculations are performed to examine the structures of N-heterocycloic carbenes on copper and gold surfaces.


65. Mountjoy, J.; Todd, M.; Mosey, N.J. “Exact Exchange with Non-Orthogonal Generalized Wannier Functions.” Journal of Chemical Physics, 2017, 146, 104108.

This study reports the evalation and assessment of a method for evaluating exact exchange in calculations of periodic systems. The results demonstrate that the new method is faster than traditional means fo evaluating exact exchange in periodic systems, while offering similar accuracy.


64. Jahangiri, S.; Mosey, N.J. “Effects of reduced dimensionality on the properties of magnesium hydroxide and calcium hydroxide nanostructures.” Physical Chemistry Chemical Physics, 2017, 19, 1963.

In this study, we use a combination of DFT and DFTB calculations to explore the properties of magnesium and calcium hydroxides in their layered, cluster, and bulk forms. The results demonstrate interesting size and dimensionality effects that may be useful in applications that employ these materials.


63. Zhang, Y., Mosey, N.J. “High Pressure Chemistry of Thioaldehydes: A First-Principles Molecular Dynamics Study.” J. Chem. Phys. 2016, 145, 194506.

FPMD simulations are used to examine the pressure-induced reactions in which thioaldehydes take part. The results demonstrate that thioaldehydes form oligomers and rings through reactions involving the formation of C-S and S-S bonds, as well as proton transfer. These results are constrasted with analogous calculations of aldehydes [paper 29].


62. Kochhar, G.S.; Mosey, N.J. “Differences in the Abilities to Mechanically Eliminate Activation Energies for Unimolecular and Bimolecular Reactions.” Scientific Reports, 2016, 6, 23059.

Quantum chemical calculations of model reactions are used to explore the relative abilities to mechanically eliminate the activation energies to unimolecular and bimolecular reactions. The results demonstrate the fundamental differences exist in the abilities to mechanically activate these two classes of reactions. In particular, bimolecular reactions can only be rendered barrierless if applying an external force drives the reactants toward the transition state. By contrast, unimolecular reactions can be made barrierless through the mechanical movement of either the reactants or the transition state toward one another.


61. Crudden C.M.; Horton J.H.; Narouz M.R.; Smith C.A.; Li Z.; Munro K.; Baddeley C.J.; Larrea C.R.; Drevniok B.; Thanabalasingam B.; McLean A.B; Zenkina O.V.; Ebralidze I.I.; She Z.; Kraatz H.B.; Mosey N.J.; Saunders L.N.; Yagi A. “Bio-sensing with robust, readily formed, self-assembled carbene monolayers on gold.” Nature Communications, 2016, 7, 12654.

A combined experimental and theoretical study examining a simple synthesis of carbene-based monolayers on gold. The calculations were used to support and explain the experimental results.


60. Jahangiri S.; Heverly-Coulson G,; Mosey N.J. “The Development and Assessment of Atomistic Models for Predicting Static Friction Coefficients.” Physical Review B, 2016, 94, 075406.

An analytical model for predicting the friction coefficient using a small number of parameters available through experiment or first-principles calculations is introduced. The model is found to outperform existing means of predicting the friction coefficient. Moreover the new model offers a connection between the friction coefficient and interfacial properties, which may be useful in the context of designing systems with desired levels of friction.


59. Ang M.T.C.; Phan L.; Alshamrani A.K.; Harjani J.R.; Wang R.Y.; Schatte G.; Mosey N.J.; Jessop P.G. “Contrasting Reactivity of CS2 with Cyclic vs. Acyclic Amidines.” European Journal of Organic Chemistry, 2015, 33, 7334.

A combined experimental and theoretical study investigating differences in the ways CS2 reacts with cyclic and acyclic amidines. The calculations were performed to investigate the reaction pathways and highlghted an unexpected new mechanism for this reaction.


58. Wu N.; Melan C.F.C.; Stevenson, F.O.; Guo H.; Habib F.; Holmberg R.F.; Murugesu M.; Mosey N.J.; Nierengarten H.; Petitjean A. “Systematic Study of the Synthesis and Coordination of 2-(1,2,3-triazol-4-yl)-Pyridine to Fe(II), Ni(II) and Zn(II); Ion-Induced Folding into Helicates, Mesocates and Larger Architectures, and Application to Magnetism and Self-Selection.” Dalton Transactions, 2015, 44, 14991.

A combined experimental and theoretical study of the properties of metal-pyridine based structures. The calculations shed light on the magnetic properties and relative stabilities of these complexes.


57. Manzhos S.; Carrington Jr. T.; Laverdure L.; Mosey N.J. “Computing the Anharmonic Vibrational Spectrum of UF6 in 15 Dimensions with an Optimized Basis Set and Rectangular Collocation.” Journal of Physical Chemistry A, 2015, 119, 9557.

A new approach is described for modelling the anharmonic vibrational properties of systems with high dimensional potential energy surfaces using a relatively small number of quantum chemical calculations to generate the surface.


56. Kochhar G.S.; Heverly-Coulson G.; Mosey N.J. "Theoretical Approaches for Understanding the Interplay between Stress and Chemical Reactivity.” Polymer Chemistry, 2015, 37, 369.

An invited review describe different theoretical methods for modelling mechanochemical and tribochemical reactions.


55. Whyte S.M.; Mosey N.J. “Behavior of Two-Dimensional Hydrogen-Bonded Networks Under Shear Conditions: A First-Principles Molecular Dynamics Study.” Journal of Physical Chemistry C, 2015, 119, 350.

DFT calculations and FPMD simulations are used to assess the abilities of self-assembled, hydrogen-bonded, two-dimensional materials to limit friction. The results shed light on the factors that determine whether such systems can be effective lubricants, introduce novel slip mechanisms for such systems, and illustrate that in some cases, two-dimensional hydrogen bonded systems can yield friction coefficients that are much lower than those of traditonal covalent or ionic two-dimensional systems.


54. Thompson M.; Carkner C.J.; Mosey N.J.; Kapernaum N.; Lemieux R.P. “Tuning the mesomorphic properties ofphenoxy-terminated smectic liquid crystals – the effect of fluoro substitution.” Soft Matter, 2014, 11, 3860.

A combined experimental and theoretical studies. DFT calculations were performed to determine the geometries and relative energies of the different conformations of liquid crystals.


53. Thompson M.; Carkner C.J.; Bailey A.; Mosey N.J.; Kapernaum N.; Lemieux R.P. “Tuning the mesogenic properties of 5-alkoxy-2-(4-alkoxyphenyl)pyrimidine liquid crystals: the effect of a phenoxyend-group in two sterically equivalent series.” Liquid Crystals, 2014, 9, 1246.

A combined experimental and theoretical studies. DFT calculations were performed to determine the geometries and relative energies of the different conformations of liquid crystals.


52. Maxwell C.I.; Neverov A.A.; Mosey N.J.; Brown R.S. "Density Functional Theory Study of Methoxide Promoted and Zn(II)-Complexed Methoxide Promoted Cleavages of Aryl- and Alkyl Acetates in Methanol. Transition From Concerted to Stepwise Processes as a Function of Leaving Group Ability.” Journal of Physical Organic Chemistry, 2014, 24, 419.

DFT calculations were employed to calculate the changes in energy that occur during the catalyzed decomposition of aryl and alkyl acetates in methanol. The results demonstrate that changing the leaving group induces a transition from a concerted mechanism to a stepwise mechanism.


51. Crudden C.; Horton J.; Ebralidze I.; Zenkina O.; Keske E.; Leake J.; Rousina-Webb A.; MacLean A.; Drevniok B.; Seki T.; Wu G.; Mosey N.J. “Ultra-Stable Self-Asembled Monolayers of N-Heterocyclic Carbenes on Gold.” Nature Chemistry, 2014, 6, 409. 

A combined experimental and theoretical study into the formation of carbene self-assembled monolayers on gold. DFT calculations were performed to determine the binding structures and energies.

Covered in Chemistry World and Phys.org.


50. Rao Y.; Amarne H.; Chen L.; Brown M.; Mosey N.J.; Wang S. "Photo- and Thermal-Induced Multistructural Transformation of 2-Phenylazolyl Chelate Boron Compounds”, Journal of the American Chemical Society, 2013, 135, 3407. 

A combined experimental and theoretical study into the structural rearrangements of chelated boron compounds under thermal and photochemical conditions. DFT calculations were performed to map out the reaction pathways.


49. Maxwell C.I.; Mosey N.J.; Brown, R.S. "DFT Computational Study of the Methanolytic Cleavage of DNA and RNA Phosphodiester Models Promoted by the Dinuclear Zn-(II) Complex of 1,3-Bis(1,5,9-triazacyclododec-1-yl)propane.” Journal of the American Chemical Society, 2013, 135, 17209.

DFT calculations were performed to determine the manner in which a dinuclear Zn complex catalyzes the decomposition of phosphodiester models of DNA and RNA.


48. Yan Y.; Zhao W.; Bhagavathy G.; Faurie A.; Mosey N.J.; Petitjean A. "Controlled Synthesis and Alkaline Earth Ion Binding of Switchable Formamidoxime-Based Crown Ether Analogs.” Chemical Communications, 2012, 48, 7829.

A combined experimenta and theoretical study into switchable crown ether analogs. TDDFT calculations were performed to explain the results of UV-Vis experiments.


47. Rao, Y.-L.; Chen, L.D.; Mosey, N.J.; Wang. S. "Stepwise Intramolecular Photoisomerization of NHC-Chelate Dimesitylboron Compounds with C-C Bond Formation and C-H Bond Insertion." Journal of the American Chemical Society, 2012, 134, 11026.

A combined experimental and theoretical study into the photoisomerization mechanism of dimesitylboron compounds. DFT calculations were performed to elucidate the reaction pathways.



46. Akhshi, P.; Mosey, N.J.; Wu, G. “Free-Energy Landscapes of Ion Movement through G-Quadruplex Channel." Angewandte Chemie International Edition, 2012, 51, 2850.

An MD study in which bias potential methods were used to determine the free energy landscapes associated with the movement of ions through G-Quadruplex channels. The results shed light on different mechanisms by which ions can move through these channels and the depend of the migration energies upon the nature of the ion.

Covered in G-Quadruplex World.


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, 2012, 25, 437.

A combined experimental and theoretical study of the manner in which the mechanism for the decomposition of phosphate and phosphorothioate triesters is affected by the leaving group. DFT calculations were used to determine the decomposition mechanisms and evaluate the changes in energy that occur along those reactions pathways. The results demonstrate that the nature of the decomposition mechanism can be altered by changes in the leaving group.



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, 2012, 25, 258.

A combined experimental and theoretical study. DFT calculations were performed to explain the origin of changes in the Bronsted coefficients for the transfer of the O,O-dimethyl phosphorothioyl group between oxyanion nucleophiles.


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.

FPMD simulations were performed to explore how tribochemical reactions between aldehyde molecules confined between sliding surfaces affected friction forces. The results showed that the products of these reactions can reduce friction and that the friction forces became lower as the size of the reaction products increased.


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, 136, 044102.

A model for predicting the barriers to mechanically activated reactions was proposed and assessed. This model using a small number of variables as input, but can reliably predict the reaction barriers over a wide range of applied forces.  

Selected for cross-publication in 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.

DFT and FPMD simulations were performed to calculate the tensile strengths of a variety of interfaces consisting of metal oxides separated by small organic molecules. The results demonstrated that the tensile strengths obtained through static DFT calculations closely reproduce those obtained through the FPMD simulations.


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.

A combined experimental and theoretical study. DFT calculations were performed to determine the manner in which a palladacycle accelerates the decomposition of thioamides in methanol by several orders of magnitude.

Covered in Chemical & 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.

A new method was introduce for extending the time scales accessible in MD simulations of reactions. The method relies on using force-fields for the majority of the simulation and switch to quantum chemical methods when a reaction appears to be imminent. The results demonstrated that this approach can extend the time scales accessible in MD simulations of reactions by several orders of magnitude.


38. Zhao, W.; Wang, R.; Mosey, N.J.; Petitjean, A. "Alkoxyamine-derived Formamidines: Configurational Control and Molecular Folding." Organic Letters, 2011, 13, 5160.

A combined experimental and theoretical study. DFT calculations were performed to explore the reaction mechanisms associated with obtaining different configurations of formamidines.



37. Capela, M.; Mosey, N.J.; Xing, L.; Wang, R.; Petitjean, A. "Amine Exchange in Formamidines." Chemistry - A European Journal, 2011, 17, 4598.

A combined experimental and theoretical study. DFT calculations were performed to investigate the mechanism of amine exchange in formamidines.


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.

FPMD simulations were performed to examine how thin layers of aldehydes containing between surfaces can resist wear under compressive conditions. The results demonstrated that the ability to inhibit wear requires at least two monolayers of the aldehydes. For lower coverages, direct surface-surface contact leading to irreversible changes in surface structure occurs. 

Selected as the cover article and highlighted article in January 2011 in JCP.


35. Bissesur, R.; Loppnow, G.; Mosey, N.J.; Carran, J.; Chik, J. "Chemistry: Student Activity, Chemical Reactivity Workbook." Nelson Education, Toronto (2011). 

A study guide that accompanies Chemistry: Human Activity, Chemistry Reactivity by Mahaffey et. al.


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. 

A combined experimental and theoretical study. DFT calculations were performed to examine the decomposition mechanisms for a seres of phosphate triesters and to determine the role of a palladacycle catalysts in the decomposition process.


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. 

A combined experimental and theoretical study. DFT calculations were performed to examine the relative stabilities of various configurations of spirooxazines and merooxazines.


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.

FPMD simulations were performed to examine the slip mechanisms of hydroxylated alumina interfaces at different loads. The results demonstrated that the slip mechanism changes due to reactions that occur between the hydroxyl groups on the surfaces forming the interface.



31. Kochhar, G.S.; Bailey, A.; Mosey, N.J. "Competition between Orbitals and Stress in Mechanochemistry." Angewandte Chemie International Edition, 2010, 49, 7452. 

CASSCF calculations and MD simulations were performed to examine the relationship between the mechanical activation of the ring-opening of cyclobutene and the underlying electronic structure. The results demonstrated the application of a mechanical stress nullifies the Woodward-Hoffman rules that normally govern this reaction, with the ring-opening occurring along whichever direction the stress is applied.

Covered on comporgchem.com.


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.

FPMD simulations were performed to exmaine the slip mechanisms of hydroxylated alumina interfaces. The results were used to extend the basic law of friction to account for the effect of adehydes interactions between these surfaces. 



29. Mosey, N.J. "Compression-Induced Polymerization of Aldehydes: A Quantum Chemical Study." Journal of Chemical Physics, 2010, 132, 134513. 

FPMD simulations were performed to examine how aldehydes responds to compression. The results demonstrated that increasing pressure causes the aldehydes to oligomerize, yielding polyethers that may be useful as lubricants. This study illustrates the concept behind functional lubrication - using reactions that occur in sliding contacts to achieve lubrication.


28. Mosey, N.J.; Carter, E.A. "Shear Strength of Chromia across Multiple Length Scales: an LDA+U Study." Acta Materialia, 2009, 57, 2933.

LDA+U calculations were performed to study the size-dependence of the shear strength of chromia. A model for extending the shear strengths predicted through calculations of nanoscopic systems to mesoscopic lengths scales was developed.

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.

A combined experimental and theoretical study. DFT calculations were used to study the structures and mechanical properties of metal phosphates. The results demonstrated that some metal phosphates can under dramatic changes in mechanical properties with increasing pressure.


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.

LDA+U calculations were performed to study the size-dependence of the tensile strength of chromia. A model for extending the tensile strengths predicted through calculations of nanoscopic systems to mesoscopic lengths scales was developed.


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.

A computational experiment suitable for undergraduate courses in computational chemistry is described.

24. MacQuarrie, S.; Thompson, M.; Blanc, A.; Mosey, N.J.; Lemieux, R.P.; Crudden, C.M. "Chiral Mesoporous Organosilicates based on Axially Chiral Monomers." Journal of the American Chemical Society, 2008, 130, 14099.

A combined experimental and theoretical study. DFT and TDDFT calculations were performed to explain features of experimentally-determined CD spectra and to determine the structure of pairs of axialy chiral monomers that form chiral mesoporous structures.

Covered in 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.

A method for calculating from first-principles the U and J parameters used in DFT+U calculations is developed, presented and assessed. The model shows a dramatic improvement over an earlier model we developed [paper 21] in terms of robustness, ease of use, and the ability to provide values of U and J that reproduce experimental properties when used in calculations.

A modified version of the GAMESS-US software in which this method is implemented along with assocaited documentation is available by contacting Dr. Mosey.


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.

A combined experimental and theoretical study. DFT calculations and FPMD simulations were used to determine the structures and mechanical properties of zinc phosphates at different pressures.


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. 

A method for calculating from first-principles the U and J parameters used in DFT+U calculations is developed, presented and assessed.

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.

A combined experimental and theoretical study. Force-field calculations were used to predict the positions of toluene in zeolites to support the results of NMR studies.

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. 

An invited review describing methods for modeling friction.


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.

A combined experimental and theoretical study. DFT calculations were used to determine the manner in which sodium ions coordinate to acetylsalicylic acid molecules.


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.

A review of techniques used in quantum chemical calculations of catalysis.

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.

This manuscript describes the manner in which the model for the anti-wear functionality of ZDDP molecules proposed in paper 6 accounts for a wide range of experimental observations.


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.

A new method for incorporating charge equilibration into force-field calculations is described and assessed.


14. Mosey, N.J.; Woo, T.K. "An ab initio Molecular Dynamics and Density Functional Theory Study of the Formation of Phosphate Chains from Metathiophosphates." Inorganic Chemistry, 2006, 45, 7464.

FPMD simulations and DFT calculations are used to examine the manner in which the decomposition products of ZDDP molecules can react to form phosphate chains.


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.

FPMD simulations and DFT calculations are performed to explore the properties of isomers of ZDDP molecules and the decomposition products of ZDDP.


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.

DFT calculations were performed to determine the mechanism by which cyclopropanes react with nitrones. The results shed light on the reaction mechanism, the underlying changes in electronic structure and the effects of Lewis acid catalysts on this reaction.


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

FPMD simulations and DFT calculations were performed to determine the origin of the anti-wear functionality of ZDDP molecules.

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.

FPMD simulations and DFT calculations were performed to determine the origin of the anti-wear functionality of ZDDP molecules.



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. 

Strategies for designing improved lubricants based on the insights gained through the work in paper 6 are described.


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.

FPMD simulations and DFT calculations were performed to determine how the decomposition products and isomerization products of ZDDP can react to form extended zinc phosphate networks.


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. 

FPMD simulations were performed to examine the response of phosphates to compression and decompression. The results demonstrated that changes in pressure induce irreversible changes in structure, leading to hysteresis and energy dissipation.


6. Mosey, N.J.; Muser, M.H.; Woo, T.K. "Molecular Mechanisms for the Functionality of Lubricant Additives." Science, 2005, 307, 1612. 

FPMD simulations were performed to examine how zinc phosphates consistent with the networks derived from ZDDP molecules respond to applied pressures. The results demonstrate that pressure-inuced changes in the coordination of the Zn ions leads to drastic changes in mechanical properties that account for the anti-wear behavior of the Zn phosphates. In particular, these changes cause these Zn phosphate pads to adopt a structure akin to a bicycle helmet, with a hard outer structure that absorbs stresses and a softer inner structure near the surface. 

Covered in: Science News,  Chemical & Engineering News, Science Now, Washington Post, and Tribology & Lubricant Technologies


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.

A combined experimental and theoretical study. DFT calculations were performed to determine the mechanisms of proton transfer within alcohol-ether adducts.


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.

DFT calculations were performed to calculate the changes in energy associated with the decomposition and isomerization of ZDDP molecules. The results led to the identification of the preferred decomposition/isomerization pathways for ZDDPs wth different substituents and yielded product ratios that were consistent with experimental observations.


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. 

FPMD simulations and DFT calculations were performed to examine the manner in which ZDDP molecules decompose at high temperatures. The results demonstrated several possible decomposition pathways.


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.

A method for biasing the dynamics during FPMD simulatons to preferentially guide the system toward configurations in which the HOMO-LUMO gap was low is introduced and assessed. The results demonstrate that this method can accelerate simulations of reactions by several orders of magnitude.


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. 

The mechanisms for the reactions of aldehydes and ketones to dimetallenes were investigated with DFT and CASMP2 calculations. The results shed light on the dependence of the reaction pathway upon the nature of the dimetallene in a manner that was consistent with experimental results.

Contact Information

Nick Mosey
Associate Dean (Research), Faculty of Arts & Science
Associate Professor, Department of Chemistry
Queen’s University
Kingston, ON, Canada K7L 3N6
moseyn@queensu.ca  
613-533-2650