Robert Mawhinney, Lakehead University

Research

atomic graphs electron density topology electronic structure assessment feature sets fragment descriptors integrated properties local density properties machine learning

Latest papers

Development and Validation of Atomic Group Descriptors for Substituent Effects.
Journal of computational chemistry · 2025 · senior author
Crosslinked lignin starch copolymer as a sustainable and thermally stable drilling fluid controller.
Carbohydrate polymers · 2025

All 2 publications

Latest funding

Towards a Universal Molecular Moiety Feature Set from the Topology of the Electron Density
NSERC · 2022 · Principal investigator
$72,000
Stucture, bonding and reactivity in alkyne analogs
NSERC · 2008 · Principal investigator
$66,000

All 2 grants and awards

2 publications.

01

Development and Validation of Atomic Group Descriptors for Substituent Effects.

Lefrancois-Gagnon K, Mawhinney R

Journal of computational chemistry2025Senior author

DOI: 10.1002/jcc.70131 PMID: 40391577

02

Crosslinked lignin starch copolymer as a sustainable and thermally stable drilling fluid controller.

Rashedi Z, Mawhinney R, Gao W, Salaghi A, Fatehi P

Carbohydrate polymers2025

DOI: 10.1016/j.carbpol.2024.123044 PMID: 39647947

Towards a Universal Molecular Moiety Feature Set from the Topology of the Electron Density

Principal investigatorNSERC2022Discovery Grants Program - Individual

Principal investigators: Mawhinney, Robert

Keywords: electron density topology; integrated properties; local density properties; fragment descriptors; molecular graphs; atomic graphs; electronic structure assessment; molecular property prediction; machine learning; feature sets

$72,000

Stucture, bonding and reactivity in alkyne analogs

Principal investigatorNSERC2008Discovery Grants Program - Individual

Principal investigators: Mawhinney, Robert

$66,000

From CIHR, NSERC and SSHRC funding decisions: CIHR since 2008, NSERC since 1991 and SSHRC since 1998, including their latest published competition results.

Frequent collaborators

Pedram Fatehi

chemical engineeing

1 shared papers, latest 2025

Write to this professor

A short, specific email works best. This draft uses one of their recent papers; replace the parts in brackets with your own details before sending.

Applying for

Paper to mentionMention their NSERC grant from 2022

Subject: Prospective PhD student: atomic graphs Dear Professor Mawhinney, My name is [your name], and I am a [your current degree or role] at [your institution]. I am applying for a PhD position starting in [term and year]. I read your paper "Development and Validation of Atomic Group Descriptors for Substituent Effects." (2025), and it connects closely to my own work on [your research topic]. [One or two sentences on what you did and what you learned.] I also saw your NSERC-funded project "Towards a Universal Molecular Moiety Feature Set from the Topology of the Electron Density" (2022), and I would be glad to contribute to work in that direction. Are you accepting new PhD students for [term and year]? I have attached my CV and transcripts, and I would be glad to talk at a time that suits you. Thank you for your time. Kind regards, [your name]