Research Group


Gurudeeban Selvaraj

DRDC-PDF: 2022 - present

Computer-aided Drug Design and Development

WhatsApp Image 2022-06-17 at 10.56.58 AM

Yashkalp Sharma

Mitacs Intern: 2022 - present

Design of a potential energy function to investigate confinement in host-guest complexes


Mehdi Shamekhi

PhD: 2021 – present

Computational Investigation of Advanced Materials for Electrochemical Catalysis




Satyavani Kaliamurthi

Horizon-PDF: 2021 – present

Computer-aided Vaccine Design and Modeling


Ridwan Sulaimon

PhD: 2020 – present

Computer Simulations of Complex Systems for Biological and Biomedical Applications


Fang Liang

PhD: 2020 – present

Computational Investigation of Pharmaceutical Based Agents Targeting the μ-Opioid Receptor

Nazli Jodaeeasl

PhD: 2019 – present

Computational Investigation of Nanomaterials for Opto-Electronics and Storage Applications


Sina Pourebrahimi

PhD: 2019 – present

Experimental and Computational Investigations on the Adsorption Applications of Covalent Triazine Frameworks

Hang Hu

PhD: 2017 – present

Computational Investigation of Materials Under High Temperature and Pressure Conditions

Philippe Archambault

PhD: 2015 – present

Computational Investigation of Nucleic Acid Structure and Function

Group Alumni

Post-doctoral fellows

Graduate students

Undergraduate students

  • Mohamed Aboelnga, Concordia Horizon Post-Doctoral Fellow (PhD, University of Windsor), “Modeling and Linking Peroxide Sensing and Heme Mobilization” (co-supervision with Ann English), 2019-2021. 

  • Ritu Arora, Concordia Horizon Post-Doctoral Fellow (PhD, University of Delhi, India), “Modeling Comparative Enzyme Inhibition” (co-supervision with Ann English), 2019-2021. 
  • Esam Orabi (PhD, Concordia University), “Computational Investigation of Nitric Oxide Chemistry in GAPDH” (co-supervision with Ann English), 2017-2018. Present position: Research Officer, National Institutes of Health, Bethesda, MD, United States. 
  • Anirban Bhattacharjee (PhD, University of Innsbruck, Austria), “Theoretical Investigation of Mercury Chemistry Kinetics”, 2015. 
  • Chun Chi Mak (PhD, Concordia University), “Computational Characterization of the Structure of Novel Zirconium Nitride Materials”, 2015. Present position: Lecturer, Vanier College, Montreal, QC. 
  • Maria Shadrina (PhD, Moscow State University), “Computational Investigation of Nitric Oxide Chemistry in Hemoglobin” (co-supervision with Ann English), 2009-2014. Present position: Bioinformatician, Icahn School of Medicine at Mount Sinai, Bloomfield, NJ, United States. 
  • Soran Jahangiri (PhD, Concordia University), “Computational Investigation of Small-Molecule Collision-Induced Dissociation”, 2013-2014. Present position: Quantum Chemist Developer, Xanadu, Inc., Toronto, ON. 
  • Pradeep Varadwaj, PBEEE Québec Merit Scholarship Fellow (PhD, Saha Institute for Nuclear Physics), “Computational Investigation of Metal-Ligand and Molecular Complexes”, 2010-2012. Present position: University Research Staff Scientist, The University of Tokyo, Japan. 
  • Samir Mushrif (PhD, McGill University), “Molecular Modeling of Metal-Doped Carbon Fibers”, 2009-2010. Present position: Associate Professor, University of Alberta, Edmonton, AB. 
  • Bilkiss Issack (PhD, University of Alberta), “Computer Simulations of Small-Molecule Diffusion in Lipid Bilayer Model Membranes”, 2007-2009. Present position: Assistant Professor, Université de Saint-Boniface, Winnipeg, MA. 
  • Lisandro Hernández de la Peña (PhD, Dalhousie University), “Quantum Effects in Cluster and Liquid Simulations”, 2006-2008. Present position: Assistant Professor, Kettering University, MI, United States. 
  • Grigoriy Dolgonos, NATO Science Fellow (PhD, Polish Academy of Science, Institute for Physical Chemistry, Poland), “Theoretical Investigations of Collision-Induced Reactions in Novel Fullerene Materials”, 2004-2006. Present position: Research Associate, University of Graz, Austria. 
  • Robert Mawhinney (PhD, University of Guelph), “Theoretical Studies of Reactive Intermediates” (co-supervision with Heidi Muchall), 2003-2006. Present position: Associate Professor, Lakehead University, Thunder Bay, ON. 
  • Etienne Paradis (PhD, University of Ottawa), “Theoretical Studies of the Solvation Structure and Thermodynamics of Molecular Ions”, 2004-2005. Present position: Research Professional, Université de Sherbrooke, Sherbrooke, QC. 
  • Sichuan Xu (PhD, Chinese Academy of Science, University of Beijing, China), “Theoretical Investigation of the Prebiotic Synthesis of Glycine in the Interstellar Medium” (co-supervision with Casey Hynes), 2002-2005. Present position: Faculty, University of Yunnan, Kunming, China. 
  • Mouna Sbata (PhD, Université de Lille, France), “Quantum Monte Carlo Simulations of Ionic Clusters”, 2002-2003. 
  • Pascal Larrégaray (PhD, Université de Bordeaux, France), “Theoretical Investigations of Collision-Induced Cluster Fragmentation”, 2002. Present position: Researcher, Centre National de la Recherche Scientifique, Bordeaux, France. 
  • Céline Toubin (PhD, Université de Franche-Comté, France), “QM/MM Molecular Dynamics Simulations of Chemical Reactions at Surfaces and in Solution”, 2001-2002. Present position: Faculty, Université de Lille, France. 
  • Mohamed Fares (PhD, Université de Nancy, France), “Molecular Dynamics Simulations of Chemical Reactions in Condensed Phases”, 2000. Present position: Faculty, Kuwait University, Kuwait City, Kuwait


  • Vinod Parmar, “Computational Investigations of the Reactions of NO Donors with GAPDH”, PhD (Chemistry), Concordia University (co-supervision with Ann English), 2012-2018.
  • Xijun Wang, “Theoretical Investigation of the Vibrational Spectroscopic Signatures of Ion-water Clusters and Peptide-water Clusters”, PhD (Chemistry), Concordia University, 2009-2016.
  • Anthony Noce, “Long-Term Economic Growth: Modeling the Race between Energy and Technology and the Stratospheric Effects of Hydrogen as a General Purpose Energy Source”, PhD (Special Individualized Program – Economics & Chemistry), Concordia University (co-supervision with Tatyana Koreshkova), 2012-2015. Present position: Faculty, State University of New York, Plattsburgh.
  • Chun Chi Mak (NSERC Scholar), “Theoretical Studies of Photochemistry in Solvent Clusters”, PhD (Chemistry), Concordia University, 2009-2014. Present position: Lecturer, Vanier College, Montreal, QC.
  • Soran Jahangiri (Concordia Arts & Science Scholar), “Theoretical Investigation of Ion Hydration in Clusters and Solutions”, PhD (Chemistry), Concordia University, 2008-2013. Present position: Quantum Chemist Developer, Xanadu, Inc,, Toronto, ON.
  • Samir Mushrif (NSERC Scholar), “Multiscale Computational Modeling of Activated Carbon Microfibers with Applications to Hydrogen Storage”, PhD (Chemical Engineering), McGill University (informal co-supervision with Alejandro Rey, McGill University), 2007-2009. Present position: Associate Professor, University of Alberta, Edmonton, AB.
  • Sean R. Hughes (FCAR Fellow), “A Theoretical Investigation of the Microsolvation of Multivalent Ions in Clusters”, PhD (Chemistry), Concordia University (co-supervision with John Capobianco), 1999-2006. Present position: Lecturer, John Abbott College, Montreal, QC.
  • Qadir K. Timerghazin (Concordia Scholar), “Theoretical Studies of the Structure and Photochemistry of Ionic Clusters”, PhD (Chemistry), Concordia University, 2000-2006. Present position: Associate Professor, Marquette University, Milwaukee, WI, United States.
  • Denise M. Koch (Concordia, FCAR, NSERC, Canada Graduate Scholar), “Theoretical Studies of the Structure, Thermodynamics and Photochemistry of Seeded Water Clusters”, PhD (Chemistry), Concordia University, 2000-2005. Present position: Research Professional, Concordia University, Montreal, QC.
  • Tao-Nhan V. Nguyen (Concordia Shuffle Scholar), “Theoretical Studies of Solvation and Catalysis: Clusters as Nano-Reactors”, PhD (Chemistry), Concordia University, 1999-2005. Present position: self-employed, Investment Modeler and Consultant, Montréal, QC
  • Paul G. Loncke, “Theoretical Studies of Intramolecular Rearrangements of Siloxycarbenes”, PhD (Chemistry), Concordia University, 1998-2003. Present position: R&D Chemist, private sector, United States.


  • Adeniyi Olajide, “Computer Simulations of Salt-Seeded and Organics-Containing Droplets and Aerosols”, MSc (Chemistry), Concordia University, 2018-2022.

  • Ojike Wosu, “Computational Investigation of Loop Motion and Ligand Binding in GAPDH”, MSc (Chemistry, part-time), Concordia University, 2015.
  • Jurgens de Lange (Africa Initiative Scholar), “Computational and Experimental Studies of the Protonation Sites and Mechanisms of Polyamines”, MSc (Chemistry), University of Pretoria, South Africa (exchange student supervised by Ignacy Cukrowski), 2012.
  • Sima Mehrpajouh, “Generation and Characterization of Nitrilimines”, MSc (Chemistry), Concordia University (co-supervision with Heidi Muchall), 2009-2012.
  • Svetlana Popenova, “Computational Studies of Substituted Zirconocenium Catalysts for Olefin Polymerization”, MSc (Chemistry), Concordia University, 2002-2009. Present position: Polymer Chemist, Montreal, QC.
  • Sacha Zlatkova, “Theoretical Studies of Ground and Excited-State Acid Ionization in Clusters”, MSc (Chemistry), Concordia University, 2003-2006. Present position: Information Systems Manager, Mansfield, MA, United States.
  • Yin Wei, “Computational Studies of the Structure of Vanadium Oxide Clusters and their Reactions with Halocarbons”, MSc (Chemistry), Concordia University, 2002-2005. Present position: Research Associate, Shanghai Institute of Organic Chemistry, China.
  • Hasnain Jaffer, “Molecular-Level Interactions Between Homopolypeptides and Guanadinium Salts and Protein Unfolding Through Spectroscopy and Molecular Modeling”, MSc (Chemistry), Concordia University (co-supervision with Ann English), 2000-2004.
  • David H.-Y. Yeung (FCAR Fellow), “Probing the Structure of Calbindin D28K Using Intramolecular Cross-Links and Molecular Modeling”, MSc (Chemistry), Concordia University (co-supervision with Ann English), 2001-2004. Present position: Research Associate, Amgen, CA, United State
  • Justus Multhaup, “Computer Simulations of Seeded Water Droplets of Atmospheric Relevance” Concordia University, (Mitacs Intern), Summer 2022.
  • Morgan Rowe, “Computer Simulations of Biomolecule Encapsulation in Carbohydrate Solutions and Solid Matrices”, Concordia University (Chemistry and Biochemistry), 2020-2022
  • Hady (Dalaa) Sabri, “Machine Learning to Accelerate New Materials Structure Search”, Concordia University (Physics), 2020-2021.
  • Evan Serrano, “Molecular Dynamics Simulations of Protein-Ligand Interactions”, Concordia University (Biology), 2019-2020.
  • Sogol Ravanbakhsh (Volunteer), “Scripting for High-Throughput Quantum Chemistry Calculations”, Concordia University, 2018.
  • Michael Glazerman, “Computational Investigation of Potential High-Temperature Superconductor Materials”, Concordia University (Chemistry and Biochemistry), 2015-2016.
  • Ojike Wosu, “Computational Characterization of the pKas of Polyamines”, Concordia University (Chemistry and Biochemistry), 2011-2013.
  • Valéry Legris-Falardeau (CEGEP Student), “Computer Simulations of Polyamine Hydration in Cluster Models”, Concordia University, 2011.
  • Lemin Cai, “Cluster Hydration Structure of the Ions of the Hofmeister Series: A Quantum-Chemical Investigation”, Concordia University (Chemistry and Biochemistry), 2009.
  • Mohammad S. Askari (NSERC USRA), “A Computational Investigation of the Fragmentation of Imidazolium Ionic Liquids”, Concordia University (Chemistry and Biochemistry), 2008.
  • Alexandre Foisy-Geoffroy, “A Quantum Chemical Study of Vanadium-Oxide Catalyzed Reactions”, Concordia University (Chemistry and Biochemistry), 2007.
  • Bornali Dev, “Molecular Dynamics Simulations of Small Molecule Diffusion through Model Membranes”, Concordia University (Chemistry and Biochemistry), 2005.
  • Inessa Rizvi, “Electronic and Chemical Bonding Structure of Aqueous Anionic Clusters”, Concordia University (Chemistry and Biochemistry), 2003-2004.
  • David H.-Y. Yeung, “Theoretical Studies of the Role of Metal Ions in the Dissociation of Nitrosothiols”, Concordia University (Chemistry and Biochemistry), 2000-2001.
  • John Salama, “Implementation of Dielectric Solvation Models in Density-Functional Theory”, Concordia University (Chemistry and Biochemistry), co-supervision with Chris Bayly (Merck-Frosst), 2000.
  • Nora Boudjemline, “On the Role of Internal Vibrational Energy Redistribution in Cluster Collision-Induced Dissociation”, Concordia University (Chemistry and Biochemistry) / Université de Lyon I, France, 2000.
  • Cécile Pralong, “Towards Computer Simulations of the Chemistry with a Hammer”, Concordia University (Chemistry and Biochemistry) / Université de Lyon I, France, 2000.
  • Damien Faivre, “Quantum Monte Carlo Simulations of Ion-Water Clusters”, Concordia University (Chemistry and Biochemistry), 2000.
  • Denise M. Koch (NSERC USRA), “Simulations of the Surface Scattering of Nitrogen Clusters”, Concordia University (Chemistry and Biochemistry), 1999.
  • Nam Huan Khieu, “Ab Initio Characterization of the Glyoxal Ground-State Unimolecular Dissociation Pathways”, Concordia University (Chemistry and Biochemistry), 1998-1999.
  • Tao-Nhan V. Nguyen, “Model Potentials for Na+(CH3CN)n Cluster Simulations”, Concordia University (Chemistry and Biochemistry), 1998-1999.
  • Michael Harpham (NSF Summer Scholar), “Computational Studies of Ion-Ammonia Clusters”, Colorado State University (Chemistry), 1999.