Co-director of the Honors Program
Member, SBU Consortium for the Study of Pregnancy
and Prenatal Development
Member, Environmental Studies Council
Office phone: (716) 375-2266
Send an email
Publications (* indicates an undergraduate author.)
- Antle, J.; LaRock, M.*; Falls, Z.; Ng. C.; Atilla-Gokcumen, E.G.; Aga, D; Simpson, S. “Building Chemical Intuition About Physicochemical Properties of C8-Per-/Poly-fluoroalkyl Carboxylic Acids Through Computational Means”; ACS ES&T
- Hanson, M.; Simpson, S. “Topological and Electronic Effects in the Binding Affinity of Imidazole-Based N-Heterocyclic Carbenes to Cu(100)- and Ag(100)-based Pd and Pt Single-Atom Alloy Surfaces”; ACS Omega, 2023, 8, 37402-37412.
- Hanson, M.; Miller, D.P.; Kondeti, C.*; Zurek, E.; Brown, A.M.; Simpson, S. “A Computational Experiment Introducing Undergraduates to Geometry Optimizations, Vibrational Frequencies, and Potential Energy Surfaces”, J. Chem. Educ.,
2023, 100, 921-927. doi.org/10.1021/acs.jchemed.2c01129
- Antle, J.P.*; Kimura, M.W.; Racioppi, S.; Damon, C.; Lang, M.; Gatley-Montross, C.; Sánchez, L.S.B.*; Miller, D.P.; Zurek, E.; Brown, A.M.; Gast, K.; Simpson, S. “Applying Density Functional Theory to Common Organic Mechanisms:
A Computational Exercise”,
J. Chem. Educ., 2023, 100, 1, 355-360. doi.org/10.1021/acs.jchemed.2c00935
- Antle, J.P.*; Godbout, J.; Simpson, S. “Multivariable Model Fitting as Applied to Air, a Physical Chemistry Experiment”, J. Chem. Educ., 2022, 99, 2107-2111. doi.org/10.1021/acs.jchemed.1c01241
- Angeles, L.; Halwatura, L.; Antle, J.*; Simpson, S.; Jaraula, C.M.; Aga, D. "In Silico-Supported Non-target Analysis of Contaminants of Emerging Concern: Increasing Confidence in Unknown Identification in Wastewater and Surface Waters", ACS
ES&T Water, 2021, 1, 8, 1765-1775. doi.org/10.1021/acsestwater.1c00105.
- Simpson, S. “The Search for Molecular Corks Beyond Carbon Monoxide: A Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Pd/Cu(111) and Pt/Cu(111)”, JCIS Open, 2021, 3, 100013. doi.org/10.1016/j.jciso.2021.100013.
- Simpson, S.; Evanoski-Cole, A.; Gast, K; Wedvik, M.C.*; Schneider, P.W.; Klingensmith, I “Quantum Chemical Exercise Linking Quantum Mechanics to General Chemistry Topics”, Chem. Teach. International, 2021, 3, 20190014.
- Selvakumar, J.; Simpson, S.; Zurek, E.; Arummugam, K. “An Electrochemically Controlled Release of NHCs Using Iron Bis(dithiolene) N-Heterocyclic Carbene Adducts”, Inorg. Chem. Front., ASAP. doi.org/10.1039/D0QI00638F.
- Guardian, M.G.E.; Antle, J.P.*; Vexelman, P.A.*; Aga, D.S.; Simpson, S. “Resolving unknown isomers of emerging per- and polyfluoroalkyl substances (PFASs) in environmental samples using COSMO-RS-derived retention factor and mass fragmentation
patterns”, J. Haz. Mat., 2021, 402, 123478. doi.org/10.1016/j.jhazmat.2020.123478.
- Simpson, S.; Evanoski-Cole, A.; Gast, K; Wedvik, M.C.*; Schneider, P.W.; Klingensmith, I “Quantum Chemical Exercise Linking Quantum Mechanics to General Chemistry Topics”, Chem. Teach. International, ASAP. doi.org/10.1515/cti-2019-0014.
- Izydorczak, A.*; Gross, M.S.; Aga, D.S.; Simpson, S. “Accurate Prediction of Gas Chromatographic Retention Times via Density Functional Theory Calculations: A case study using Brominated Flame Retardants”, ChemistrySelect,
2020, 5,2476-2481. doi.org/10.1002/slct.201904878.
- Simpson, S.; Izydorczak, A.* “Investigating the Clough, Lutz, and Jirgensons Rule for the pH Dependence of Optical Rotation of Amino Acids”, J. Chem. Educ., 2018, 95, 1872-1874. doi: 10.1021/acs.jchemed.8b00348.
- Bennett, J.A.; Miller, D.P.; Simpson, S.; Zurek, E. “Fundamental Studies of Ferriprotoporphyrin Adsorption and Polymerization on Electrode Surfaces using Electrochemical Atomic Force Microscopy and First Principles Calculations”, Langmuir, 2018,
34, 11335-11346. doi: 10.1021/acs.langmuir.8b02059.
- Miller, D.P.; Hooper, J.; Simpson, S.; Costa, P.S.; Tyminska, N.; McDonnell, S.M.*; Bennett, J.A.; Enders, A.; Zurek, E. “Electronic Structure of Iron Porphyrin Adsorbed to the Pt(111) Surface”, J. Phys. Chem. C, 2016, 120,
- Simpson, S.; Hooper, J.; Miller, D.P.; Kunkel, D. A.; Enders, A.; Zurek, E. “Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces”, J. Phys. Chem. C,
2016, 120, 6633-6641. doi:10.1021/acs.jpcc.6b00360.
- Colin J. Murphy, C. J.; Miller, D. P.; Simpson, S.; Baggett, A.; Pronschinske, A.; Liriano, M. L.; Therrien, A. J.;Enders, A.; Liu, S.-Y.; Zurek, E.; Sykes, E. C. H. “ Charge Transfer Induced Magic Cluster Formation of Azaborine Heterocycles
on Noble Metal Surfaces”, J. Phys. Chem. C.¸ 2016, 120, 6020-6030. doi:10.1021/acs.jpcc.5b11970.
- Murphy, C. J.; Baggett, A.; Miller, D. P.; Simpson, S.; Marcinkowski, M. D.; Mattera, M. F. G.; Pronschinske, A.; Therrien, A.; Liriano, M. L.; Zurek, E.; Liu, S.-Y.; Sykes, E. C. H. "Effect of BN/CC isosterism on thermodynamics of surface
and bulk binding; 1,2-dihydro-1,2-azaborine vs. benzene", Accepted to J. Phys. Chem. C., 2015, 17, 12265-12272. doi:10.1021/jp5126427.
- Kunkel, D. A.; Hooper, J.; Simpson, S.; Miller, D. P.; Routaboul, L.; Braunstein, P.; Doudin, B.; Dowben, P.; Skomski, R.; Zurek, E.; Enders. A. "Self-assembly of strongly dipolar molecules on metal surfaces", J. Chem. Phys., 2015, 142,
- Miller, D.; Simpson, S.; Tyminska, N.; Zurek, E. “Benzene Derivatives Adsorbed to the Ag(111) Surface: A Binding Site Study”, J. Chem. Phys., 2015, 142, 101924. doi:10.1063/1.4908267.
- Simpson, S.; Gross, M. S.; Olson, J. R.; Zurek, E.; Aga, D. S. “Identification of Polybrominated Diphenyl Ethers Metabolites Based on Predicted Chromatographic Retention Times from COSMO-RS band Mass Spectral Fragmentation Patterns”,
Anal. Chem., 2015, 87, 2299-2305. doi:10.1021/ac504107.
- Beniwal, S.; Chen, S.; Kunkel, D. A.; Hooper, J.; Simpson, S.; Zurek, E.; Zeng, X. C.; Enders, A. “Kagome Lattice of п-п stacked 3-Hydroxyphenalenone on Cu(111)”, Chem. Comm., 2014, 50, 8659-8662. doi:10.1039/C4CC03523B.
- Hooper, J.; Kunkel, D. A.; Simpson, S.; Beniwal, S.; Enders, A.; Zurek, E. "Chiral Surface Networks of 3-HPLN – A Molecular Analog of Rounded Triangle Assembly" Surf. Sci., Special issue on Chirality, 2014, 629, 65-74.
- Pritchard, B. P.; Simpson, S.; Zurek, E.; Autschbach, J. "Computation of chemical shifts for paramagnetic molecules: A laboratory experiment for the undergraduate curriculum", J. Chem. Educ., 2014, 91, 1058-1063. doi:10.1021/ed400902c.
- Kunkel, D. A.; Hooper, J.; Simpson, S.; Beniwal, S.; Morrow, K.*; Smith, D.; Cousins, K.; Usher, T.; Ducharme, S.; Zurek, E.; Enders, A. “ Rhodizonic Acid on Noble Metals: Surface Reactivity and Coordination Chemistry”, Phys. Chem. Lett.,
2013, 4, 3413-3419. doi:10.1021/jz4016124.
- Simpson, S.; Van Fleet, A.*; Zurek, E. "A Computational Investigation of a Molecular Switch", J. Chem. Educ., 2013, 90, 1528-1532. doi:10.1021/ed400278x.
- Simpson, S.; Kunkel, D. A.; Hooper, J.; Nitz, J.*; Dowben, P. A.; Routaboul, L.; Braunstein, P.; Doudin, B.; Enders, A.; Zurek, E. "Coverage-Dependent Interactions at the Organics-Metal Interface: Quinonoid Zwitterions on Au(111)", J. Phys. Chem. C.,
2013, 117, 16406-16415. doi: 10.1021/jp403384h.
- Simpson, S.; Autschbach, J.; Zurek, E. “Computational Modeling of the Optical Rotation of Amino Acids: An In-Silico Experiment for Physical Chemistry”, J. Chem. Educ., 2013, 90, 656–660. doi:10.1021/ed300680g.
- Simpson, S.; Lonie, D.; Chen, J.*; Zurek, E. “A Computational Experiment on Single-Walled Carbon Nanotubes”, J. Chem. Educ., 2013, 90, 656–660. doi:10.1021/ed3006067.
- Kunkel, D.; Hooper, J.; Simpson, S.; Rojas, G.; Ducharme, S.; Usher, T.; Zurek,E.; Enders, A. “Proton transfer in surface-stabilized chiral motifs of croconic acid”, Phys. Rev. B. Rapid, 2013, 87, 041402(R), doi:10.1103/PhysRevB.87.041402.
- Jewell, A. D.; Simpson, S.; Enders, A.; Zurek, E.; Sykes, E. C. H. "Magic Electret Clusters of 4-Fluorostyrene on Metal Surfaces", J. Phys. Chem. Lett., 2012, 3, 2069–2075. doi:10.1021/jz3006783.
- Kunkel, D.; Simpson, S.; Nitz, J.*; Rojas, G.; Zurek, E.; Routaboul, L.; Doudin, B.; Braunstein, P.; Dowben, P.; Enders, A. "Dipole Driven Bonding Schemes of Quinonoid Zwitterions on Surfaces", Chem. Commun., 2012, 48, 7143-7145.
- Simpson. S.; Zurek, E. "Substituted Benzene Derivatives on the Cu(111) Surface", J. Phys. Chem. C., 2012, 116, 12636–12643. doi:10.1021/jp302682n
- Rojas, G.; Simpson, S.; Chen, X.; Kunkel, D; Nitz, J.*; Xiao, J.; Dowben, P. A.; Zurek, E.; Enders, A. "Surface state engineering of molecule-molecule interactions", Phys. Chem. Chem. Phys., 2012, 14, 4971-4976, doi:10.1039/C2CP40254H.
Grants and Awards
- 2023 Henry Dreyfus Teacher-Scholar Award
- St. Bonaventure University, 2022 Professional Excellence in Research and Publication Award
- National Science Foundation
- Eastern U.S. Younger Chemist Committee – Honorable Mention for Best Oral Presentation. Awarded: Summer 2021
- St. Bonaventure University, 2019 Junior Faculty Award for Professional Excellence
- American Chemical Society’s Petroleum Research Fund
- Kennan Endowment Grant
- 2018 – Quantum Chemical Exercises for Current and Potential SBU Students
- 2017 – The Development of A Laboratory Exercise Investigating the Optical Rotation of Amino Acids
- SUNY, University at Buffalo, College of Arts and Sciences Dissertation Fellowship
- GSEU Professional Development Award
- SUNY, University at Buffalo Graduate School Excellence in Teaching Award
- SUNY, University at Buffalo Mattern Tyler Teaching Award
- SUNY Fredonia Outstanding Chemistry Senior Award
- SUNY Fredonia Teaching Assistant Award
- SUNY Fredonia Van Valkenburg Award for Service
- SUNY Fredonia Freshman Chemistry Award
I consider education to be the most important aspect of life because if we never learn then we may never grow. While research projects are important for intellectual growth one must first have a foundation constructed from a sturdy formal education which comes in the form of lecture and laboratory exercises. For this reason it is important that the coursework to educate students also expands in terms of content, along with the minds that use it.
I find that my pedagogy is not completely focused on the memorization of material but rather to produce students who are independent learners. My mother was an elementary school teacher who taught many students basic reading and math skills to prepare them for a life of learning. I often look at my teaching-style in a similar manner, I teach to foster life-time learning and real world problem solving skills while still focusing on the material, just as my mother has done for her students.
I do my best to promote long term goal planning of students, primarily career goals. I provide my input for career-oriented topics such as proof-reading resumes/cover letters, encouraging/providing students with information on summer internships, and providing my own insight of graduate school.
The subject matter of chemistry is often perceived as difficult which can be intimidating to most students. I feel it is the job of the instructor to alleviate some of this occlusion by guiding students through advanced chemical concepts while still providing enough freedom to encourage problem solving skills.
I use density functional theory (DFT) to study the interaction between discrete molecules with metal surfaces. Often the molecule is referred to as an adsorbate while the surface is sometimes called the substrate. These calculations required a supercomputer to run and take a large amount of time to complete but divulge important information about chemistry!
My research focuses on the following three areas.
- Fundamental studies of how adsorbates interact with substrates. It is surprising to note how little we know about the interaction of gas phase molecules with metal surfaces.
- The formation of extended networks of adsorbate molecules that adhered to metal surfaces to form ferroelectrics. The end goal of these studies is to find inexpensive ferroelectrics, which have great potential to revolutionize current electronics.
- The involvement of surface-adsorbate interactions in heterogeneous catalysis. This is has applications for fossil fuel consumption, organic synthesis, and pharmaceutical drugs.
I currently work with several collaborators that are located all around the world! They are:
Dr. Eva Zurek, SUNY, University at Buffalo, Buffalo, NY
- Dr. Axel Enders, Universität Bayreuth, Bavaria, Germany
- Dr. Charles Sykes, Tufts University, Medford, MA
- Dr. Jason Bennett, Penn State Erie, the Behrend College, Erie, PA
- Dr. Dianna Aga, SUNY, University at Buffalo, Buffalo, NY
If you are interested in becoming a collaborator and need some theoretical calculations do not hesitate to email me.
I am always happy and excited to get students involved with science! I try to engage students at the elementary and high school level via classroom visits. I often do chemistry demonstration shows or S.T.E.A.M. activities on my visits. Please contact
me if you have interest in me coming to your classroom.
I use YouTube and Facebook to educate the public/students in various topics in chemistry. Here is my YouTube channel