Publications

* indicates an undergraduate researcher Underline indicates research conducted at St. Bonaventure

[37] Commendatore, E.J.; Simpson, S.; Ung, H.U. “Stabilization of i-motif forming DNA oligomers using bis-guanidinlated methylcytosine”, submitted to Inter. J. Mass Spec.

[36] Sanchez-Lievanos, K.R.; Zhang, D.; Simpson, S.M.; Wijayahena, M.K.; Rizzo, G.; Aguilar, J.M.; Dovi, J.M.; Sirotkin, H.I.; Crawley, M.R.; Cook, T.R.; Aga, D.S. “Efficient Removal of 38 Per- and Polyfluoroalkyl Substances (PFAS) from Water by Cationic Porphyrin-based Organic Nanocages”, submitted to ES&T.

[35] Merkel, K.*; Santos, A.B.; Simpson, S. “Trigonal Bipyramidal or Square Planar? Density Functional Theory calculations of iron bis(dithiolene) N-heterocyclic carbene complexes”, Dalton Trans, 2024, 53, 18110-18115. doi.org/10.1039/D4DT02650K

[34] Santos, A.V.B.; Rupprecht, A.J.; Ogawa, K.; Schneider, P.W.; Brown, A.M.; Santos, H.C.; Simpson, S. “Exploring Student Misconceptions in Bonding and Resonance: A Computational Chemistry Exercise for General Chemistry”, J. Chem. Educ., 2024, 101, 4381-4389. doi.org/10.1021/acs.jchemed.4c00694

[33] 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 Engineering, 2024, 4, 196-208. doi.org/10.1021/acsestengg.3c00267

[32] Hanson, M.; Simpson, S. “Topological and Electronic Effects in the Binding Affinity of Imidazole-Based N-Heterocyclic Carbenes to Cu(111)- and Ag(111)-based Pd and Pt Single-Atom Alloy Surfaces”; ACS Omega, ASAP.

[31] 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

[30] 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, 355-360. doi.org/10.1021/acs.jchemed.2c00935

[29] 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

[28] 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

[27] 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)", J. Colloid. Interf. Sci. Open, 2021, 3, 100013. doi.org/10.1016/j.jciso.2021.100013

[26] 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., 2021, 8, 59-71. doi.org/10.1039/D0QI00638F

[25] 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 environemtnal samples using COSMO-RS-derived retention factor and mass fragmentation patters ”, J. Haz. Mat., 2021, 402. 123478. doi.org/10.1016/j.jhazmat.2020.123478

[24] 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. . doi.org/10.1515/cti-2019-0014

[23] 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

[22] 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

[21] 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

[20] 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, 29173-29181. doi: 10.1021/acs.jpcc.6b09408

[19] 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

[18] 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

[17] 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", J. Phys. Chem. C. , 2015, 17, 12265-12272. doi:10.1021/jp5126427

[16] 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, 101921. doi:10.1063/1.4907943

[15] 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

[14] 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

[13] 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

[12] 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. doi:10.1021/jp4125342

[11] 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

[10] 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

[9] 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.

[8] 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.

[7] 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.

[6] 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.

[5] Kunkel, D.; Hooper, J.; Simpson, S.; Rojas, G.; Ducharme, S.; Usher, T.; Zurek,E.;Enders, A. “Collective proton displacement in 2D sheets of cronconic acid”, Phys. Rev. B. Rapid, 2013, 87, 041402(R), doi:10.1103/PhysRevB.87.041402

[4] 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

[3] 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. doi: 10.1039/C2CC32462HZ

[2] Simpson. S; Zurek, E. "Substituted Benzene Derivatives on the Cu(111) Surface", J. Phys. Chem. C, 2012, 116, 12636–12643. doi:10.1021/jp302682n

[1] 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