Duy-Khoi Dang

Publications

Journal Articles

  1. B. Prajapati, M.D. Ambhore, D.-K. Dang, P.J. Chmielewski, T. Lis, C.J. Gómez-García, P.M. Zimmerman, and M. Stępień, Tetrafluorenofulvalene as a sterically frustrated open-shell alkene, Nat. Chem., 2023, 15, 1541–1548. DOI: 10.1038/s41557-023-01341-8
  2. D.-K. Dang, D. Cehreli, B.S. Rich, T.E. Haas, F.R. Fronczek, and R.U. Kirss, Phosphine substitution and linkage isomerization in cyclopentadienylruthenium bis(triphenylphosphine)thiocyanide and selenocyanide, CpRu(PPh3)2NCS and CpRu(PPh3)2SeCN, Dalton Trans., 2023, 52, 13258. DOI: 10.1039/D3DT02397D
  3. S. Tribedi, D.-K. Dang, B. Kanungo, V. Gavini, P.M. Zimmerman, Exchange Correlation Potentials from Accurate FCI Densities Constructed from Slater Basis Functions, J. Chem. Phys., 2023, 159, 054106. DOI: 10.1063/5.0157942
  4. D.-K. Dang, J. A. Kammeraad, P. M. Zimmerman, Advances in Parallel Heat Bath Configuration Interaction, J. Phys. Chem. A, 2023, 127 (1), 400. DOI: 10.1021/acs.jpca.2c07949
  5. D.-K. Dang, L. W. Wilson, P. M. Zimmerman, The numerical evaluation of Slater integrals on graphics processing units, J. Comput. Chem., 2022, 43 (25), 1680. DOI: 10.1002/jcc.26968
  6. B. Prajapati, D.-K. Dang, P. J. Chmielewski, M. A. Majewski, T. Lis, C. J. Gómez-García, P. M. Zimmerman, M. Stępień, An Open-Shell Coronoid with Hybrid Chichibabin–Schlenk Conjugation, Angew. Chem. Int. Ed. 2021, 60, 22496. DOI: 10.1002/anie.202109273
  7. D.-K. Dang and P. M. Zimmerman, Fully Variational Incremental CASSCF, J. Chem. Phys., 2021, 154, 014105 DOI: 10.1063/5.0031208
  8. V. M. Breslin, N. A. Barbour, D.-K. Dang, S. A. Lopez, and M. A. Garcia-Garibay, Nanosecond laser flash photolysis of a 6-nitroindolinospiropyran in solution and in nanocrystalline suspension under single excitation conditions, Photochem. Photobiol. Sci., 2018, 17, 741 DOI: 10.1039/C8PP00095F
  9. D. Hill, C. Delaney, M. Clark, M. Eaton, B. Hassan, O. Hendricks, D.-K. Dang, and R.U. Kirss, Kinetics of phosphine substitution in CpRu(PPh3)2X (X = Cl, Br, I, N3, and NCO), RSC Adv., 2017, 7, 34425 DOI: 10.1039/C7RA02793A

Presentations

  1. D.-K. Dang, P. M. Zimmerman, Advances in Parallel Heat-Bath Configuration Interaction, Michigan Institue for Computational Discovery and Engineering Symposium, March 24, (2023)
  2. D.-K. Dang, L. W. Wilson, P. M. Zimmerman, GPU-accelerated numerical integration of electron repulsion integrals in a Slater basis, ACS Spring National Meeting & Events, San Diego, CA, United States, March 20-24, (2022), COMP
  3. D.-K. Dang, P. M. Zimmerman, Treating Large CASSCF Active Spaces with the Method of Increments, 33rd Annual Workshop on Recent Developments in Electronic Structure Methods (ES21), (2021)
  4. D.-K. Dang, P. M. Zimmerman, Variational procedure for the many-body expansion of the CASSCF energy, 259th ACS National Meeting & Exposition, Philadelphia, PA, United States, March 22-26, (2020), COMP-0591
  5. M. C. Enright, A. Giarross, J. Romeo, D.-K. Dang, J. Davis, C. Olbrich. Empowering undergraduates to be green chemistry ambassadors in their community through outreach, 21st Annual Green Chemistry & Engineering Conference, Reston, VA, United States, June 13-15 (2017), GC+E-239
  6. D.-K. Dang, and R. U. Kirss. Linkage isomerization in phosphine substitution reactions of CpRu(PPh3)2NCS, 253rd ACS National Meeting & Exposition, San Francisco, CA, United States, April 2-6, (2017), COMP-323.