Publications
  1. E. Pradhan and T. Zeng, "The Lack of Triplet Fusion for an Intramolecular Singlet Fission Chromophore: The Expected, the Unexpected, and a Reconciliation", J. Phys. Chem. Lett., 2024, 15 (1), 43-50
    [Article][Abstract][Supplementary Material]
  2. E. Pradhan and T. Zeng, "The unified Hamiltonian formalism of spin-orbit Jahn-Teller and pseudo-Jahn-Teller problems in all axial symmetries", J. Chem. Theory Comput., 2023, 19 (21), 7776-7786
    [Article][Abstract][Supplementary Material]
  3. E. A. McKnight, R. Arora, E. Pradhan, Y. H. Fujisato, A. J. Ajayi, M. Lautens, T. Zeng, and C. M. Lee, "BF3-Catalyzed Intramolecular Fluorocarbamoylation of Alkynes via Halide Recycling", J. Am. Chem. Soc., 2023, 145 (20), 11012-18
    [Article][Abstract][Supplementary Material]
  4. E. Pradhan and T. Zeng, "Triplet Separation after the Fastest Intramolecular Singlet Fission in the Smallest Chromophore", J. Chem. Theory Comput., 2023, 19 (7), 2092-2101
    [Article][Abstract][Supplementary Material]
  5. N. Asok, B. A. Zondag, E. Pradhan, M. Odagwe, J. LeBlanc, J. C. Walsh, G. J. Bodwell, T. Zeng, and T. Baumgartner, "Exploring the Lewis Acidity and Reactivity of Neutral Pentacoordinate Dithienophospholes", Chem. Eur. J., 2023, 29 (32), e202300173
    [Article][Abstract][Supplementary Material]
  6. E. Pradhan and T. Zeng, "Design of the Smallest Intramolecular Singlet Fission Chromophore with the Fastest Singlet Fission", J. Phys. Chem. Lett., 2022, 13 (48), 11076-85
    [Article][Abstract][Supplementary Material]
  7. E. Pradhan, G. Yao, Z. Yang, and T. Zeng, "Unified one-electron Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in tetrahedral and octahedral symmetries", J. Chem. Phys., 2022, 157, 064104
    [Article][Abstract][Supplementary Material]
  8. D. James, E. Pradhan, S. Lee, C. H. Choi, and T. Zeng, "Dicarbonyl anthracene and phenanthrenes as singlet fission chromophores.", Can. J. Chem., 2022, 100 (7), 520-529
    [Article][Abstract][Supplementary Material]
  9. D. James, E. Pradhan, and T. Zeng, "Design of singlet fission chromophores by the introduction of N-Oxyl fragments", J. Chem. Phys., 2022, 156, 034303
    [Article][Abstract][Supplementary Material]
  10. J. Brown, E. Pradhan, and T. Zeng, "Unified one-electron Hamiltonian formalism of spin–orbit Jahn–Teller and pseudo-Jahn–Teller problems in axial symmetries", J. Chem. Phys., 2021, 155, 224108
    [Article][Abstract][Supplementary Material]
  11. Z. Yuan, L. Zhao, E. Pradhan, M. Lai, T. Zeng, and Z. Yang, "Post-synthetic crystalline transformation in two-dimensional perovskites via organothiol-based chemistry", CCS Chemistry, 2021, 3, 1276-1284
    [Article][Abstract][Supplementary Material] [Crystal Structure Data]
  12. J. N. Bentley, S. A. Simoes, E. Pradhan, T. Zeng, and C. Caputo, "The Synthesis Properties and Reactivity of Lewis Acidic Aminoboranes", Org. Biomol. Chem., 2021, 19, 4796-4802,
    [Article][Abstract][Supplementary Material] [Crystal Structure Data]
  13. N. Asok, J. R. Gaffen, E. Pradhan, T. Zeng, and T. Baumgartner, "Structure-reactivity studies on hypervalent square-pyramidal dithieno[3,2-b:2',3'-d]phospholes", Dalton Trans., 2021, 50, 2243-2252
    [Article][Abstract][Supplementary Material] [Crystal Structure Data]
  14. J. N. Bentley, E. Pradhan, T. Zeng, and C. B. Caputo, "Inside Front Cover: Themed Issue: New Talent: Americas", Dalton Trans., 2020, 49, 15928
    [Inside Front Cover][Abstract]
  15. E. Pradhan, S. Lee, C. H. Choi, and T. Zeng, "Diboron- and Diaza-Doped Anthracenes and Phenanthrenes: Their Electronic Structures for Being Singlet Fission Chromophores", J. Phys. Chem. A, 2020, 124, 40, 8159-8172
    [Article][Abstract][Supplementary Material] [Invited Article for Josef Michl Festschrift]
  16. E. Pradhan, J. N. Bentley, C. B. Caputo, and T. Zeng, "Designs of Singlet Fission Chromophores with a Diazadiborinine Framework", ChemPhotoChem, 2020, 4, 5279-5287
    [read-the-article][Abstract][Supplementary Material] [Invited Article on Singlet Fission]
  17. J. N. Bentley, E. Pradhan, T. Zeng, and C. B. Caputo, "Bis (pentafluorophenyl) phenothiazylborane–an intramolecular frustrated Lewis pair catalyst for stannane dehydrocoupling", Dalton Trans., 2020, 49, 16054-16058
    [read-the-article][Abstract][Supplementary Material] [Crystal-Structure-Data]
  18. E. Pradhan and A. Brown, "The lowest lying excited electronic states for HFCO including a potential energy surface for S1 in sum-of-products form", Mol. Phys. , 2019, 118, e1674936, DOI: 10.1080/00268976.2019.1674936 [read-the-article]
  19. E. Pradhan, K. Sato, and A. V. Akimov, "Non-adiabatic Molecular Dynamics with Delta-SCF excited states (ΔSCF-NA-MD)", J. Phys.: Condens. Matter, 2018, 30, 484002
    [read-the-article][Special Issue: Emerging Leaders 2018][Supplementary Material]
  20. K. Sato, E. Pradhan, R. Asahi, and A. V. Akimov, "Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X", Phys. Chem. Chem. Phys., 2018, 20, 25275-25294 [read-the-article][Supplementary Material]
  21. E. Pradhan and A. Brown, "A Ground State Potential Energy Surface for HONO based on a Neural Network with Exponential Fitting Functions", Phys. Chem. Chem. Phys., 2017, 19, 22272-22281 [read-the-article][Supplementary material]
  22. A. Brown and E. Pradhan, "Fitting Potential Energy Surfaces to SUM-OF-PRODUCTS form with Neural Networks using Exponential Neurons", J. Theor. Comput. Chem., 2017, 16(5), 1730001-24 [Review article][read-the-article]
  23. E. Pradhan, R. Magyar, and A. V. Akimov, "Scaling relationships for nonadiabatic energy relaxation times in warm dense matter: toward understanding the equation of state", Phys. Chem. Chem. Phys., 2016, 18, 32466-32476 [read-the-article]
  24. E. Pradhan and A. Brown, "Neural Network Exponential Fitting of a Potential Energy Surface with Multiple Minima: Application to HFCO", J. Mol. Spectrosc., 2016, 330, 158-164
    [R. L. Roy Special issue][read-the-article]
  25. E. Pradhan, "Potential Energy Surfaces for Quantum Dynamics Simulations: From ab initio Computations to Vibrational State Determinations", DOI: https://doi.org/10.7939/R39Z90Q5J, 2016,
    [Thesis] [read-my-thesis]
  26. E. Pradhan and A. Brown, "Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface", J. Chem. Phys., 2016, 144, 174305-9
    [read-the-article] [Supplementary material]
  27. E. Pradhan, J. L. Carreon-Macedo, J. E. Cuervo, M. Schroder, and A. Brown, "Ab Initio Potential Energy and Dipole Moment Surfaces for CS2: Determination of Molecular Vibrational Energies", J. Phys. Chem. A, 2013, 117(32), 6925-6931
    [Joel M. Bowman Festschrift][read-the-article] [Supplementary material]
  28. E. Pradhan and B. L. Tembe, "Solvation shell dynamics of Na+ and Cl- ion pairs in selected water-DMSO mixtures", Procedia Comput. Sci., 2010, 1(1), 1165-1173 [read-the-article]