Christopher Rowley
@rowley.bsky.social
Associate professor in the Department of Chemistry at Carleton University. www.rowleygroup.ca
Another group summer BBQ in the books. Best wishes to Pohl and Chris on their next steps.
August 27, 2025 at 9:35 PM
Another group summer BBQ in the books. Best wishes to Pohl and Chris on their next steps.
Happy to share Phuc's new preprint in collaboration with Jorg Behler on the integration of our MLXDM dispersion term into 4th generation charge equilibration NNPs chemrxiv.org/engage/chemr...
Long-Range Interactions in High-Dimensional Neural Network Potentials: A Benchmark Study for Small Organic Molecules
Many machine learning potentials (MLPs) rely on representations of the total energy in terms of the positions of the atoms in their local environment, using either a cutoff radius or a limited number ...
chemrxiv.org
August 11, 2025 at 1:48 PM
Happy to share Phuc's new preprint in collaboration with Jorg Behler on the integration of our MLXDM dispersion term into 4th generation charge equilibration NNPs chemrxiv.org/engage/chemr...
In celebration on Canada Day, our group website has been on-shored to www.rowleygroup.ca through @whc.ca
Home - Rowley Group
Welcome to the web page of the Rowley Group at Carleton University in Ottawa, Canada. Our group uses computer simulations […]
www.rowleygroup.ca
July 1, 2025 at 4:21 AM
In celebration on Canada Day, our group website has been on-shored to www.rowleygroup.ca through @whc.ca
I've written a new article on my log about adding machine learning to an undergraduate computational chemistry course. Dataset and codes are available on github.
teachphyschem.blogspot.com/2025/05/intr...
teachphyschem.blogspot.com/2025/05/intr...
Introducing Machine Learning to Undergraduate Computational Chemistry
Until this year, my computational chemistry courses only covered electronic structure and molecular simulation. Machine learning is now used...
teachphyschem.blogspot.com
May 29, 2025 at 5:41 PM
I've written a new article on my log about adding machine learning to an undergraduate computational chemistry course. Dataset and codes are available on github.
teachphyschem.blogspot.com/2025/05/intr...
teachphyschem.blogspot.com/2025/05/intr...
Reposted by Christopher Rowley
Atmospheric chemist @alisonbain.bsky.social works as an assistant professor at @oregonstate.edu, where she measures aerosol particles to understand climate change. Read more: cen.acs.org/environment/...
#CENT12 #chemsky 🧪
#CENT12 #chemsky 🧪
May 24, 2025 at 6:20 PM
Atmospheric chemist @alisonbain.bsky.social works as an assistant professor at @oregonstate.edu, where she measures aerosol particles to understand climate change. Read more: cen.acs.org/environment/...
#CENT12 #chemsky 🧪
#CENT12 #chemsky 🧪
Reposted by Christopher Rowley
Opinion from LEK: Recruiting U.S. scientists is a fine idea – except we’re barely supporting Canadian scientists as it is /via @globeandmail www.theglobeandmail.com/opinion/arti...
Opinion: Recruiting U.S. scientists is a fine idea – except we’re barely supporting Canadian scientists as it is
Before we look to take advantage of fleeing American talent, let’s nurture the Canadian talent we have here by increasing R&D spending
www.theglobeandmail.com
April 19, 2025 at 1:04 PM
Opinion from LEK: Recruiting U.S. scientists is a fine idea – except we’re barely supporting Canadian scientists as it is /via @globeandmail www.theglobeandmail.com/opinion/arti...
Delighted to share our New and Notable commentary on Lyna (Yun) Luo's excellent new article ion channel rectification in @biophysj.bsky.social:
Ion Channel Rectification Made Simple www.cell.com/biophysj/ful...
Ion Channel Rectification Made Simple www.cell.com/biophysj/ful...
January 26, 2025 at 10:05 PM
Delighted to share our New and Notable commentary on Lyna (Yun) Luo's excellent new article ion channel rectification in @biophysj.bsky.social:
Ion Channel Rectification Made Simple www.cell.com/biophysj/ful...
Ion Channel Rectification Made Simple www.cell.com/biophysj/ful...
I was astonished to learn rapamycin was discovered in soil samples from a 1964 Canadian medical expedition to Easter Island and initially developed in Montreal. Suren Sehgal, the Canadian scientist who lead the research didn't have a wikipedia entry, so I wrote one: en.wikipedia.org/wiki/Surendr...
Surendra Nath Sehgal - Wikipedia
en.wikipedia.org
January 4, 2025 at 6:40 AM
I was astonished to learn rapamycin was discovered in soil samples from a 1964 Canadian medical expedition to Easter Island and initially developed in Montreal. Suren Sehgal, the Canadian scientist who lead the research didn't have a wikipedia entry, so I wrote one: en.wikipedia.org/wiki/Surendr...
Happy to be part of CHARMM at 45 paper in JPBC pubs.acs.org/doi/full/10....
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed
Since its inception nearly a half century ago, CHARMM has been playing a central role in computational biochemistry and biophysics. Commensurate with the developments in experimental research and adva...
pubs.acs.org
September 25, 2024 at 3:33 PM
Happy to be part of CHARMM at 45 paper in JPBC pubs.acs.org/doi/full/10....
Happy to see Phuc and Siri's perspective on MLXDM dispersion corrections to NNPs is published in @JPhysChem pubs.acs.org/doi/10.1021/...
Modeling Intermolecular Interactions with Exchange-Hole Dipole Moment Dispersion Corrections to Neural Network Potentials
Neural network potentials (NNPs) are an innovative approach for calculating the potential energy and forces of a chemical system. In principle, these methods are capable of modeling large systems with...
pubs.acs.org
August 22, 2024 at 4:32 PM
Happy to see Phuc and Siri's perspective on MLXDM dispersion corrections to NNPs is published in @JPhysChem pubs.acs.org/doi/10.1021/...
A preprint of our perspective, Modeling Intermolecular Interactions With XDM Dispersion Corrections to Neural Network Potentials is now live. Please send comments! go.shr.lc/3UuvZcU
May 7, 2024 at 12:46 PM
A preprint of our perspective, Modeling Intermolecular Interactions With XDM Dispersion Corrections to Neural Network Potentials is now live. Please send comments! go.shr.lc/3UuvZcU
Don't miss the online seminar on membrane simulation by Dr. Ré Mansbach (Concordia University) and Dr. An Ghysels (Ghent University) April 30 2 PM EDT. Sign up link here: www.cheminst.ca/cic-virtual/...
PTC-Virtual Seminar
The Physical, Theoretical and Computational Chemistry (PTC) subject division is hosting a series of online seminars in the field of physical, theoretical, and computational chemistry. Following in the...
www.cheminst.ca
April 28, 2024 at 10:31 PM
Don't miss the online seminar on membrane simulation by Dr. Ré Mansbach (Concordia University) and Dr. An Ghysels (Ghent University) April 30 2 PM EDT. Sign up link here: www.cheminst.ca/cic-virtual/...
Thrilled to have @louisedawe.bsky.social
visit @carletonu.bsky.social as the 2025
2025 Don Wiles lecturer.
visit @carletonu.bsky.social as the 2025
2025 Don Wiles lecturer.
April 8, 2024 at 6:18 PM
Thrilled to have @louisedawe.bsky.social
visit @carletonu.bsky.social as the 2025
2025 Don Wiles lecturer.
visit @carletonu.bsky.social as the 2025
2025 Don Wiles lecturer.
New preprint on our group's graph neural network classifier to predict of a compound will react with a protein nucleophile. We predict that the ~5% of the ChEMBL database is protein-reactive doi.org/10.26434/che...
November 8, 2023 at 6:34 AM
New preprint on our group's graph neural network classifier to predict of a compound will react with a protein nucleophile. We predict that the ~5% of the ChEMBL database is protein-reactive doi.org/10.26434/che...
Each year Carleton University has a butterfly show in their greenhouse. Easily my favourite day of the year.
October 3, 2023 at 1:20 AM
Each year Carleton University has a butterfly show in their greenhouse. Easily my favourite day of the year.
Thrilled to host the NMR-themed PTC virtual seminar Oct 3 2 PM ET. Registration and details www.cheminst.ca/cic_virtual/...
September 27, 2023 at 2:18 PM
Thrilled to host the NMR-themed PTC virtual seminar Oct 3 2 PM ET. Registration and details www.cheminst.ca/cic_virtual/...
Nominations are open for the MGMS Frank Blaney Award for early career faculty in computational chemistry. www.mgms.org/WordPress/pr...
September 6, 2023 at 1:48 PM
Nominations are open for the MGMS Frank Blaney Award for early career faculty in computational chemistry. www.mgms.org/WordPress/pr...
A new blog post in time for the new semester: Obviously Students Don't Read Course Outline (and what do to about it): teachphyschem.blogspot.com/2023/08/obvi...
September 2, 2023 at 2:47 AM
A new blog post in time for the new semester: Obviously Students Don't Read Course Outline (and what do to about it): teachphyschem.blogspot.com/2023/08/obvi...