Publications and Products

At Rowan

Papers 

1. Tanner. A. Cossaboon, Samir Kazmi, Matt Tineo and Erik P. Hoy, Physical Chemistry Chemical Physics, (2024), https://doi.org/10.1039/D3CP01110K.

2. Justin T. Malme, Shajib Jabadul, and Erik P. Hoy. "Prediciting Emission in Substituted N-Alkyl Carbazoles to Create New Mechanoluminenscent Molecules", ChemistrySelect, e202300508 (2023) https://doi.org/10.1002/slct.202300508 

3. Andrew M. Sand, Justin T. Malme, and Erik P. Hoy, “A multiconfigurational pair-density functional theory approach to molecular junctions”, The Journal of Chemical Physics, 155(11), 114115 (2021). https://doi.org/10.1063/5.0063293 

4. Joseph N. Capilato, Peter J. Pellegrinelli,  Josephine Bernard, Logan Schnorbus, Shane Philippi, Joseph Mattiucci, Erik P. Hoy and Lark J. Perez. "Acetyl nitrate mediated conversion of methyl ketones to diverse carboxylic acid derivatives." Org. Biomol. Chem., 19, 5298-5302 (2021).  https://doi.org/10.1039/D1OB00786F

5. Don X. Bones, Justin T. Malme, and Erik P. Hoy, Examining conductance values in the biphenyl molecular switch with reduced density matrices, Int J Quantum Chem., e26633, (2021). https://doi.org/10.1002/qua.26633

Pre-prints

6. Andrew M. Sand, Justin T. Malme, and Erik P. Hoy, “A multiconfigurational pair-density functional theory approach to molecular junctions”, arXiv e-prints, 2021. https://arxiv.org/abs/2104.07744

Software

7. Erik P. Hoy and Matt Tineo. Python-based Rowan University Quantum Transport v0.1 (pyRUQT), Python-based successor to RUQT that that can use both the original RUQT code and external NEGF codes as electrode interaction calculators.

8. Erik P. Hoy, Don X. Bones, Matt Tineo, and Evelyn Meyers. Rowan University Quantum Transport v1 (RUQT), Fortran code for performing Landauer NEGF calculations using advanced electronic structure methods particularly parametric 2-RDM (NEGF-RDM) and multi-configuration pair density functional theory (NEGF-MCPDFT).

9. Don X. Bones, Matt Tineo, and Erik P. Hoy, JunctionMod v1, A C++ program for constructing molecular junctions and running NEGF calculations. (2019). https://github.com/HoyLab-Rowan/JunctionMod 

Pre-Rowan

10. Erik P. Hoy, David A. Mazziotti, and Tamar Seideman, “Development and application of a 2-electron reduced density matrix approach to electron transport via molecular junctions”, J. Chem. Phys. 147, 184110 (2017).

11. Erik P. Hoy and David A. Mazziotti, “Positive semidefinite factorizations of the electron repulsion integral matrix.”, J. Chem. Phys. 143, 064103 (2015).

12. Alison McManus, Erik P. Hoy, and David A. Mazziotti, "Energies and structures in biradical chemistry from the parametric two-electron reduced-density matrix method: applications to the benzene and cyclobutadiene biradicals.", Phys. Chem. Chem. Phys. 17, 12521 (2015).

13. Amanda L. Werlein, Amanda J. Crook, Erik P. Hoy, Amanda L. Koch, Dale D. Ensor & Edward C. Lisic, “Potential Heavy Metal Water Remediation Using 5-Formylfuran-2-Sulfonic Acid Thiosemicarbazone Chelating Resins.”, Separation Science and Technology 50(18), 2907 (2015).

14. Edward C. Lisic, Erik Hoy, Megan Monteen, Erica Stoner, Bradley C. McGill, “Synthesis of a series of 5-formyl-2-furan sulfonic acid thiosemicarbazone and semicarbazone compounds.”,  Journal of Undergraduate Chemistry Research 14(2), 30 (2015).

15. Erik P. Hoy, Neil Shenvi, and David A. Mazziotti, “Comparison of low-rank tensor expansions for the acceleration of quantum chemistry computations.”, J. Chem. Phys. 139, 034105 (2013).

16. Erik P. Hoy, Christine Schwerdtfeger, and David A Mazziotti, “Relative energies and geometries of the cis- and trans-HO3 radicals from the parametric 2-electron density matrix method.”, J. Phys. Chem. A 117, 1817 (2013).

17. Robert J. Glinski, Erik P. Hoy, and Clark Downum, “On the rotational energy distributions of reactive, non-polar species in the interstellar medium.” Astrophys. Space. Sci. 343(1), 319 (2013).

18. Erik P. Hoy, Christine Schwerdtfeger, and David A. Mazziotti, “Isoelectronic analogue of oxywater: a parametric two electron reduced-density-matrix study of ammonia oxide.”, Mol. Phys. 110, 10 (2012)