The Simpson Research Group

8/10/2026

Scientists in the Simpson Research Group presented their work at the American Chemical Society (ACS) 2025 Fall National Meeting in Washington, D.C.

Researchers include the Principal Investigator Dr. Scott Simpson, Postdoctoral Quantum Chemical Researcher Devin Mulvey, and undergraduate researchers Peter Gill, Megan Fialkowski and Aiden Marques. They presented research projects related to hydrogen storage, environmental contaminants, and the use of AI in chemical education. This was funded by Simpson’s National Science Foundation CAREER Award and his Henry Dreyfus Teacher-Scholar Award.

11/19/2024

Kate Merkel's paper titled "Trigonal bipyramidal or square planar? Density functional theory calculations of iron bis(dithiolene) N-heterocyclic carbene complexes" is published in Dalton Transactions:

https://pubs.rsc.org/en/content/articlelanding/2024/dt/d4dt02650k/unauth

9/27/2024

Scott travels to Amsterdam, NL to give a talk at CBOND 2024.

7/16/2024

Dr. Devin Mulvey joints the group!

7/1/2024

Dr. Santos has got a job at Virgina Tech! Good luck Alyssa!

3/12/2024

Scott and Alyssa attend the 2024 LOBSTER School at Aalto University in Finland. It was a great time learning more about COHPs and COBIs.

8/1/2023

Dr. Simpson is awarded the Henry Dreyfus Teacher-Scholar Award!

Here is another link to the announcement.

8/1/2023

Dr. Alyssa Santos joins the Simpson Research Group!

7/28/2023

Dr. Matt Hanson moves on to his position at Le Moyne College! Good Luck Matt!

8/15/2022

Dr. Matt Hanson joins the Simpson Research Group!

4/6/2022

Dr. Simpson has been awarded St. Bonaventure University's 2022 Research and Publication Excellence Award.

1/28/2022

Dr. Simpson has been awarded the prestigious NSF CAREER Award for his proposal titled "Investigating the Molecular Corking Effect for Potential Hydrogen Storage".  This grant totals $544,892.00 and provides funds for more computing servers, salaries for undergraduate researchers, and salaries for a postdoctoral scholar.  More information can be found here.

10/19/2021

Presented by the School of Arts and Sciences at St. Bonaventure in collaboration with the university’s Regina A. Quick Center for the Arts, this program begins with a showing of the film "Dark Waters" in the Quick Center’s Rigas Family Theater at 4:30 p.m., followed by a half-hour discussion by a panel of scientific and legal experts.   Dr. Simpson, Robert Bilott, and other were joined on stage for a panel discussion about PFAS.  More information can be found here.

8/6/2021

Dr. Simpson was awarded a Honorable Mention for the best talk at the 2021 Eastern US YCC Virtual Research Symposium.

5/28/2021

Dr. Simpson had an article about N-heterocyclic carbenes (NHCs) adsorbed to single atom alloys (SAAs) published.

7/24/2020

Jon's and Paul's article is published in the Journal of Hazardous Materials.

7/24/2020

Prof. Scott Simpson is interviewed by Elizabeth Stivison for a piece in ASBMB Today.

4/30/2020

Spencer Carbone presents at the ACS Spring 2020 National Meeting & Expo online due to COVID-19.

2/28/2020

Alex Izydorczak's paper titled "Accurate Prediction of Gas Chromatographic Retention Times via Density Functional Theory Calculations: A Case Study Using Brominated Flame Retardants" is published in ChemistrySelect. onlinelibrary.wiley.com/doi/abs/10.1002/slct.201904878

6/17/2019

The Simpson group receives notice that their proposal "Collaborative Research: Fundamental Studies on the Environmental Fate of Short-Chain and Emerging Fluorinated Alkyl Substances Using Mass-Spectrometry and Molecular Modelling" has been funded by the NSF for a total of $119,373.  This research is a collaborative effort between the Simpson group and Dr. Diana Aga's group at the University at Buffalo.

3/26/2019

Scott Simpson receives St. Bonaventure University's Junior Faculty Excellence Award for 2019.

3/15/2019

Our educational paper "Investigating the Clough, Lutz, and Jirgensons Rule for the pH Dependence of Optical Rotation of Amino Acids " is featured in the Vernier Catalog! https://www.vernier.com/news/category/featured-in-science-journals/

8/19/2018

Alex presents her poster titled "Prediction of Polybrominated Diphenyl Ether Retention Times via Ab Initio Calculations" at the ACS National Meeting in Boston.

5/22/2018

The Simpson Research Group has been awarded a research grant from the American Chemical Society’s Petroleum Research Fund (ACS PRF) for their grant titled “Using Density Functional Theory to Predict Heterogeneous Catalysts for the Selective Formation of cis-2-butene from 1,2-butadiene”.  

5/8/2018

The Simpson Research Group was awarded a Keenan-Martine Grant for "Quantum Chemical Exercises for Current and Potential SBU Students".  This grant provides some funding for new hardware and software.

4/28/2018

Alex presents her poster titled "Prediction of Polybrominated Diphenyl Ether Retention Times via Ab Initio Calculations" at the WNY ACS Undergraduate Research Symposium.