The Mosey Group: Theoretical and Computational Chemistry

Welcome to the webpage of the Mosey Group in the Department of Chemistry at Queen's University in Kingston, Ontario, Canada.

Our research focuses on developing chemical simulation methods and using chemical simulation as a tool for gaining atomic-level insights into the properties and behaviour of molecules and materials. Our method development efforts focus on techniques for accelerating molecular dynamics simulations, developing constitutive models to describe experimental beahviour, and interpreting the changes in electronic structure that occur during reactions. Our applied research is aimed at understanding the interplay between mechanical forces and chemical reactions, with specific attention directed to the areas of tribology and electrocatalysis. 

The research pursued by our group involves a high degree of integration between method development, application, and high-performance computing. Due to the multidisciplinary nature of our work, researchers in the group obtain a well-rounded background in theoretical and computational chemistry. Students and researchers interested in joining the group should contact Dr. Mosey.

We presently have several openings for students at the M.Sc. and Ph.D. levels. Interested students should contact Dr. Mosey to enquire about opportunities for graduate research in the Mosey Group.

Recent News

Welcome to Alex and Duncan (May, 2017)

The Mosey group welcomes our new undergraduate summer students, Alex Harper and Duncan Stuart. Alex will work on using simulations to study negative friction coefficients and Duncan will help parallelize our NGWF code.

Congratulations to Nick for being appointed Acting Associate Dean (May, 2017)

Nick will take on a position as Acting Associate Dean (Graduate Studies and Research) in the Faculty of Arts & Science starting July 1, 2017.

Congratulations to Chloe and Hannah on defending their B.Sc. thesis projects (April, 2017)

Our undergraduate thesis students, Chloe Graham and Hannah Taylor, have successful defended their thesis pojects. Both of them did excellent work and we wish them luck as Chloe moves onto graduate school at Western University and Hannah pursues a career as a teaching.

Our JCP paper on calculating exact exchange is published (March, 2017)

Our paper on using non-orthogonal Wannier functions to calculate exact exchange in condensed-phase systems has been published in the Journal of Chemical Physics. (click here for the paper)

Mosey group members honoured at Queen’s Teach Awards Reception (January, 2017)

Congratulations to Gurpaul Kochhar (Fisher Scientific Teaching Award) and Nick Mosey (Graduating Class Award for Excellence in Teaching in Chemistry) for winning teaching awards.

Soran’s PCCP article is now available online (January, 2017)

Soran Jahangiri’s paper explores the size-dependent properties of magnesium hydroxides and calcium hydroxides is now available online. (click here for the paper)

Yaoting’s JCP article is published (November, 2016)

Yaoting Zhang’s article reported FPMD simulations and DFT calculations of the chemical response of thioaldehydes to compression, and the manner in which the chemical behavior of these compounds differs from that of oxygen-containing analogs, is now available online. (click here for the paper)

Congratulations, Gurpaul! (November, 2016)

We congratulate Gurpaul on the successful defense of his PhD thesis "Quantum Chemical Investigations of Unimolecular and Bimolecular Reaction Barriers under Mechanochemical Conditions.” We wish him good luck in his new teaching positions at the University of Ontario Institute of Technology and Durham College.

Soran’s article on analytical models of friction coefficients has been published in PRB (October, 2016)

Soran Jahangiri’s work on the develoment and assessment of the models for connecting friction coefficients to atomic-level features of sliding contacts has been published in Physical Review B. This model presented in this work is shown to accurately reproduce friction coefficients using a small set of parameters that can be obtained through calculations or experiments. The model is also able to predict how friction coefficients are affected by changes in the properties of the interface, which may aid in practical efforts to design materials and interfaces that yield desired levels of friction.

Contact Information

Nick Mosey
Associate Professor & Graduate Chair 
Department of Chemistry
Queen’s University
Kingston, ON, Canada K7L 3N6