Stephen Kerr

Computational Materials Science

PhD candidate in computational materials science at Queen's University. Studying vacancy–solute coupling in nuclear alloys (Ni–Cr–Al, Zr) and CO₂ catalysis using DFT, machine-learning interatomic potentials (MACE, ACE), and kinetic modelling (k-ART).

Now: MACE-driven k-ART trajectories in Ni–Cr–Al · CO₂ binding on stepped Cu · Zr–Nb defect benchmarking

Publications

Peer-reviewed publications, preprints, and theses spanning computational materials science and molecular quantum chemistry. Current work focuses on vacancy–solute coupling and grain-boundary segregation in nuclear alloys using DFT and ML potentials, building on earlier contributions in noncovalent molecular interactions and colorimetric sensing.

2025

Graphical abstract for Chromium Raises Vacancy Concentration and Promotes Grain-Boundary Al Segregation in Ni–Cr–Al

Chromium Raises Vacancy Concentration and Promotes Grain-Boundary Al Segregation in Ni–Cr–Al

Stephen T.W. Kerr, Keyvan Ferasat, Yasaman Ghaffari, Laurent Karim Béland

Scripta Materialia (submitted; SSRN 5759303)

Preprint

PDF Talk / Presentation Page →

2024

C–C Bonding in Molecular Systems via Cross-Coupling-like Reactions Involving Noncovalently Bound Constituent Ions

Stephen Kerr, Fedor Y. Naumkin

Molecules 29, 4429

Journal

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2023

Modelling of Molecule-Inside-Dipole Complexes: Through- vs. Around-Molecule Ion Transfer

Stephen T.W. Kerr

Ontario Tech University (MSc Thesis)

Thesis

PDF

2017

Noncovalently Bound Complexes of Polar Molecules: Dipole-Inside-of-Dipole vs. Dipole–Dipole Systems

S. Kerr, F.Y. Naumkin

New Journal of Chemistry 41(22)

Journal

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2016

Rational Design of a Material for Rapid Colorimetric Fe²⁺ Detection

Nadia O. Laschuk, Iraklii I. Ebralidze, Simone Quaranta, Stephen T.W. Kerr, Jacquelyn G. Egan, Scott Gillis, Franco Gaspari, Alessandro Latini, Olena V. Zenkina

Materials and Design 107

Journal

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