Christopher Rowley

Scientist Axel Becke showed how to quantify the bonds tying matter together Theoretical chemist’s insights are now embedded into computer software used to predict the behaviour of molecules from pharmaceuticals to construction materials

An obituary for Axel Becke from The Globe and Mail (🎁 🔗):

www.theglobeandmail.com/gift/e8c626f...

#ChemSky #ChemChat

Congratulations to Dr. Phúc Tu for his excellent PhD defence.

Congratulations to Phuc for his new article "Long-Range Interactions in High-Dimensional Neural Network Potentials: A Benchmark Study for Small Organic Molecules", part of a special issue of JPCB, 'At the Cutting Edge of Theoretical and Computational Biophysics" pubs.acs.org/doi/full/10....

A group of 6 scientists standing in a row in a park.

Another group summer BBQ in the books. Best wishes to Pohl and Chris on their next steps.

Training it specifically for a system and using MBIS charges can give us better agreement. These models can also give spurious local minima if they are undertrained.

Takeaways: An "out of the box" NNP trained on other molecules will get some features right, but quantitative agreement is lacking for intermolecular interactions, particularly at long range.

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 ...

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

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...

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...

Who's that T12-er? Alison Bain: "The advice I always try to give undergrads is to be open to different opportunities."

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 🧪

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

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...

Great work on the prediction of druggable cysteines by group alum Ernest Awoonor-Williams

It was a pleasure to be involved! Fascinating work! I highly recommend the first paper from the thesis to anyone interested in chemical theory and GNNs pubs.rsc.org/en/content/a...

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...

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...

Happy to be part of CHARMM at 45 paper in JPBC pubs.acs.org/doi/full/10....

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...

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

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...

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/...

Professors Kate Marczenko, Louise Dawe, and Bob Burk after the 2025 Don Wiles Lecture.

Thrilled to have @louisedawe.bsky.social
visit @carletonu.bsky.social as the 2025
2025 Don Wiles lecturer.

The graph neural network classifier identifies the electrophilic regions of a molecule.

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...

Welcome! Keep an eye on the invite codes. We have to bring over the rest of chemtwitter one by one.

Butterfly

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/...

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...