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

Our Paper on Contract Planewaves has been Accepted in JCC (May, 2018)

Duncan’s work on combining contracted planewave basis functions with DIIS optimization methods has been accepted for publication in the Journal of Computational Chemistry. The method reported in this study increases the speed of periodic Hartree-Fock calculations by a factor of ~50 relative to conventional methods.

Welcome to Alex, Duncan, and Shaarini (May, 2018)

We welcome Alex Harper, Duncan Stuart, and Shaarini Ravitharan to the group for the summer.

Our paper on alpha-Nickel Hydroxides is published in PCCP (April, 2018)

Soran Jahangiri’s most recent work on nickel hydroxides has appeared in Physical Chemistry Chemical Physics. (click here for paper)

Nick meets the President of Poland (April, 2018)

Nick went to Poland to represent Queen’s as Professor Gregory Jerkiewicz (Chemistry) was being awarded with the title of President of the State. While there, Nick and Gregory had a brief chat with the President. (click here for photo)

Congratulations to Jacqueline, Michael, and Mitchell (April, 2018)

We congratulate our Jacqueline Mersereau, Michael Li, and Mitchell Arnew on successfully defending their undergraduate thesis projects.

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)

Contact Information

Nick Mosey
Associate Dean (Research), Faculty of Arts & Science
Associate Professor, Department of Chemistry
Queen’s University
Kingston, ON, Canada K7L 3N6