Publications

Prior to UMN

25. X Wen, JN Boyn, JMP Martirez, Q Zhao, EA Carter, Strategies to Obtain Reliable Energy Landscapes from Embedded Multireference Correlated Wavefunction Methods for Surface Reactions", J. Chem. Theory Comput., 20, 14, 6037–6048 (2024), DOI

24. B Bobell, JN Boyn, JMP Martirez, EA Carter, "Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations", Mol. Phys., e2375370 (2024), DOI

23. LE McNamara, JN Boyn, SW Anferov, AS Filatov, MW  Maloney, DA Mazziotti, RD Schaller, JS Anderson, "Variable Peripheral Ligand Donation Tunes Electronic Structure and NIR II Emission in Tetrathiafulvalene Tetrathiolate Diradicaloids", J. Am. Chem. Soc., 146, 25, 17285–17295 (2024), DOI

22. LE McNamara, C Melnychuk, JN Boyn, SW Anferov, DA Mazziotti, RD Schaller, JS Anderson, ”Elucidating non-Radiative Decay in Near-Infrared Lumiphores: Leveraging New Design Principles to Develop a Telecom Band Organic Dye Laser”, Chem, in press (2024), DOI

21. SW Anferov, JN Boyn, DA Mazziotti, JS Anderson, ”Selective Formation of Hydrogen Peroxide from Water Under Mild Conditions Utilizing a Redox-Active Cobalt Complex”, J. Am. Chem. Soc., 146, 9, 5855-5863 (2023), DOI

20. CY Lien, JN Boyn, SW Anferov, DA Mazziotti, JS Anderson, ”Origin of Weak Magnetic Coupling in a Dimanganese(II) Complex Bridged by the Tetrathiafulvalene-Tetrathiolate Radical”, Inorg. Chem., 62, 48, 19488-19497 (2023), DOI

19. JN Boyn, and EA Carter, ”Characterizing the Mechanisms of Ca and Mg Carbonate Contact Ion-Pair Formation with Multi-Level Molecular Dynamics/Quantum Mechanics Simulations”, J. Phys. Chem. B, 127, 50, 10824-10832 (2023), DOI

18. D Gibney, JN Boyn, and DA Mazziotti, ”Universal Generalization of Density Functional Theory for Static Correlation”, Phys. Rev. Lett., 131, 243003 (2023), DOI

17. JN Boyn, and EA Carter, ”Probing pH-Dependent Dehydration Dynamics of Mg and Ca Cations in Aqueous Solutions with Multi-Level Quantum Mechanics/Molecular Dynamics Simulations”, J. Am. Chem. Soc., 145, 37, 20462–20472 (2023), DOI

16. N Jiang, JN Boyn, A Ramanathan, HS La Pierre, and JS Anderson, ”Tetrathiafulvalene-2,3,6,7-tetrathiolate Linker Redox-State Elucidation via S K-edge X-ray Absorption Spectroscopy”, Chem. Commun., 59, 9537-9540 (2023), DOI

15. D Gibney, JN Boyn, and DA Mazziotti, ”Comparison of Density-Matrix Corrections to Density Functional Theory”, J. Chem. Theory Comput., 18, 11, 6600–6607 (2022), DOI

14. J Xie, S Ewing, JN Boyn, AS Filatov, B Cheng, T Ma, GL Grocke, N Zhao, R Itani, X Sun, H Cho, Z Chen, KW Chapman, SN Patel, DV Talapin, J Park, DA Mazziotti, and JS Anderson, ”Intrinsic Glassy-Metallic Transport in an Amorphous Coordination Polymer”, Nature, 611, 479–484 (2022), DOI

13. LE McNamara, JN Boyn, C Melnychuk, SW Anferov, DA Mazziotti, RD Schaller, and JS Anderson, ”Bright, Modular, and Switchable Near-Infrared II Emission from Compact Tetrathiafulvalene-Based Diradicaloid Complexes”, J. Am. Chem. Soc., 144, 36, 16447–16455 (2022), DOI

12. ME Czaikowski, AJ McNeece, JN Boyn, KA Jesse, SW Anferov, AS Filatov, DA Mazziotti, and JS Anderson, ”Generation and Aerobic Oxidative Catalysis of a Cu(II) Superoxo Complex Supported by a Redox-Active Ligand”, J. Am. Chem. Soc., 144, 34, 15569–15580 (2022), DOI

11. JN Boyn*, LE McNamara, JS Anderson, and DA Mazziotti, ”Interplay of Electronic and Geometric Structure Tunes Organic Biradical Character in Bimetallic Tetrathiafulvalene Tetrathiolate Complexes”, J. Phys. Chem. A, 126 (21), 3329–3337 (2022), DOI

10. D Gibney, JN Boyn, and DA Mazziotti, ”Density Functional Theory Transformed into a One-Electron Reduced-Density-Matrix Functional Theory for the Capture of Static Correlation”, J. Phys. Chem. Lett. 13 (6), 1382–1388 (2021), DOI

9. JN Boyn and DA Mazziotti, ”Elucidating the Molecular Orbital Dependence of the Total Electronic Energy in Multireference Problems”, J. Chem. Phys. 156 (19), 194104 (2022), DOI

8. JN Boyn, AO Lykhin, L Gagliardi, and DA Mazziotti, ”Quantum-Classical Hybrid Algorithm for the Simulation of All-Electron Correlation”, J. Chem. Phys. 155, 244106 (2021), DOI

7. SE Smart, JN Boyn, and DA Mazziotti, ”Resolving Correlated States of Benzyne on a Quantum Computer with an Error-Mitigated Quantum Contracted Eigenvalue”, Phys. Rev. A 105, 022405 (2022), DOI

6. JN Boyn and DA Mazziotti, ”Accurate Singlet–Triplet Gaps in Biradicals via the Spin Averaged Anti-Hermitian Contracted Schrödinger Equation”, J. Chem. Phys. 154, 134103 (2021), DOI 

5. D Gibney, JN Boyn, and DA Mazziotti, ”Toward the Resolution of the Static Correlation Problem in Density Functional Theory from Semidefinite Programming”, J. Phys. Chem. Lett. 12 (1), 385-391 (2021), DOI

4. A Kawamura, J Xie, JN Boyn, KA Jesse, AJ McNeece, EA Hill, K Collins, JA Valdez-Moreira, AS Filatov, DA Mazziotti, and JS Anderson. ”Reversible Switching of Organic Diradical Character via Iron-Based Spin-Crossover”, J. Am. Chem. Soc. 142 (41), 17670-17680 (2020), DOI

3. JN Boyn, J Xie, JS Anderson, and DA Mazziotti, ”Entangled Electrons Drive a non Superexchange Mechanism in a Cobalt Quinoid Dimer Complex”, J. Phys. Chem. Lett. 11 (12), 4584-4590 (2020), DOI

2. J Xie, JN Boyn, AS Filatov, AJ McNeece, DA Mazziotti, and JS Anderson, ”Redox, Transmetalation, and Stacking Properties of Tetrathiafulvalene-2,3,6,7-tetrathiolate Bridged Tin, Nickel and Palladium Compounds”, Chem. Sci. 11 (4), 1066-1078 (2020), DOI

1. JN Boyn and DA Mazziotti, ”Sparse Non-Orthogonal Wave Function Expansions from the Extension of the Generalized Pauli Constraints to the Two-Electron Reduced Density Matrix”, J. Chem. Phys. 150, 144102 (2019), DOI