Publications

24. S. Pak, D. R. Nascimento, "The role of the coupling matrix elements in time-dependent density functional theory on the simulation of core-level spectra of transition metal complexes", Electron. Struct. 6 , 015014 (2024).

23. V. K. Jaiswal, M. Taddei, D. R. Nascimento, M. Garavelli, I. Conti, A. Nenov, "Reconciling TD-DFT and CASPT2 electronic structure methods for describing the photophysics of DNA", Photochem. Photobiol. 100 , 443-452 (2024).

22. D. R. Nascimento, and N. Govind, "Computational approaches for XANES, VtC-XES, and RIXS using linear-response time-dependent density functional theory based methods", Phys. Chem. Chem. Phys. 24 , 14680-14691 (2022).

21. F. Segatta, M. Russo, D. R. Nascimento, D. Presti, F. Rigodanza, A. Nenov, A. Bonvicini, A. Arcioni, S. Mukamel, M. Maiuri, L. Muccioli, N. Govind, G. Cerullo, and M. Garavelli, "In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye", J. Chem. Theory Comput. 17 , 7134-7145 (2021).

20. S. M. Cavaletto, D. R. Nascimento, Y. Zhang, N. Govind, and S. Mukamel, "Resonant Stimulated X-ray Raman Spectroscopy of Mixed-Valence Manganese Complexes", J. Phys. Chem. Lett. 12 , 5925-5931 (2021).

19. B. C. Cooper, L. N. Koulias, D. R. Nascimento, X. Li, and A. E. DePrince III, "Short Iterative Lanczos Integration in Time-Dependent Equation-of-Motion Coupled-Cluster Theory", J. Phys. Chem. A (2021) ASAP.

18. J. B. Schriber, D. R. Nascimento, A. Koutsoukas, S. A. Spronk, D. L. Cheney, C. D. Sherrill, "CLIFF: A component-based, machine-learned, intermolecular force field", J. Chem. Phys. 154 , 184110 (2021).

17. B. Gu, S. M. Cavaletto, D. R. Nascimento, M. Khalil, N. Govind, and S. Mukamel, "Manipulating valence and core electronic excitations of a transition-metal complex using UV/Vis and X-ray cavities", Chem. Sci. 12 , 8088-8095 (2021).

16. D. R. Nascimento*, E. Biasin, B. I. Poulter, M. Khalil, D. Sokaras, N. Govind, “Resonant Inelastic X-ray Scattering Calculations of Transition Metal Complexes Within a Simplified Time-Dependent Density Functional Theory Framework”, J. Chem. Theory Comput. 17 , 3031-3038 (2021).

15. E. Biasin, D. R. Nascimento , B. Poulter, B. Abraham, K. Kunnus, A. Garcia-Esparza, S. H. Nowak, T. Kroll, R. W. Schoenlein, R. Alonso-Mori, M. Khalil, N. Govind, and D. Sokaras, “Revealing the bonding of solvated Ru complexes with valence-to-core resonant inelastic x-ray scattering”, Chem. Sci. 12 , 3713-3725 (2021).

14. F. Segatta, A. Nenov, D. R. Nascimento, N. Govind, S. Mukamel, M. Garavelli, “iSPECTRON: a simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software”, J. Comput. Chem. 42 , 644-659 (2021).

13. E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev, C. J. Cramer, J. Daily, M. J. O. Deegan, T. H.Dunning, M. Dupuis, K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi, J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W.Gotz, J. Hammond, V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, D.Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. Silverstein, D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski, A. T. Wong, Q. Wu, C.Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, R. J. Harrison, “NWChem: Past, present, and future”, J. Chem. Phys. 152, 184102 (2020).

12. D. R. Nascimento*, Y. Zhang, U. Bergmann, and N. Govind, “Near-edge x-ray absorption fine structure spectroscopy of heteroatomic core-hole states as a probefor nearly indistinguishable chemical environments”, J. Phys. Chem. Lett. 11, 556-561 (2020).

11. D. R. Nascimento*, and A. E. DePrince III, “A general time-domainformulation of equation-of-motion coupled-cluster theory for linear spectroscopy”, J. Chem. Phys. 151, 204107 (2019).

10. L. N. Koulias, D. B. Williams-Young, D. R. Nascimento, A. E. DePrince III, and X. Li, “Relativistic real-time time-dependent equation-of-motion coupled-cluster”, J. Chem. Theory Comput. 15, 6617-6624 (2019).

9. A. M. March, G. Doumy, A. Andersen, A. Al Haddad, Y. Kumagai, M-F Tu, J.Bang, C. Bostedt, J. Uhlig, D. R. Nascimento, T. A. Assefa, Z. Nemeth, G. Vanko, W. Gawelda, N. Govind, and L. Young, “Elucidation of the photoaquation reaction mechanism in ferrous hexacyanide using synchrotron X-rays with sub-pulse-duration sensitivity”, J. Chem. Phys. 151, 144306 (2019) – Editor’s Pick.

8. D. B. Williams-Young, A. Petrone, S. Sun, T. F. Stetina, P. Lestrange, C. E. Hoyer, D. R. Nascimento, L. Koulias, A. Wildman, J. Kasper, J. J. Goings, F.Ding, A. E. DePrince III, E. F. Valeev, and X. Li, “The Chronus Quantum software package”, WIREs: Comput. Mol. Sci. e1436 (2019).

7. D. R. Nascimento and A. E. DePrince III, “Spatial and spin symmetry breaking in semidefinite-programming-based Hartree–Fock theory”, J. Chem.Theory Comput. 14, 2418-2426 (2018).

6. D. G. A. Smith, L. A. Burns, D. A. Sirianni, D. R. Nascimento, A. Kumar, A. M. James, J. B. Schriber, T. Zhang, B. Zhang, A. S. Abbott, E. J. Berquist, M. H. Lechner, L. A. Cunha, A. G. Heide, J. M. Waldrop, T. Y. Takeshita, A. Alenaizan, D. Neuhauser, R. A. King, A. C. Simmonett, J. M. Turney, H. F. Schaefer, F. A. Evangelista, A. E. DePrince III, T. D. Crawford, K. Patkowski, and C. D. Sherrill, “Psi4NumPy: An interactive quantum chemistry programming environment for reference implementations and rapid development”, J. Chem. Theory Comput. 14, 3504-3511 (2018).

5. D. R. Nascimento and A. E. DePrince III, “Simulation of near-edge X-ray absorption fine structure with time-dependent equation-of-motion coupled-cluster theory”, J. Phys. Chem. Lett. 8, 2951-2957 (2017).

4. D. R. Nascimento and A. E. DePrince III, “Linear absorption spectra from explicitly time-dependent equation-of-motion coupled-cluster theory”, J. Chem. Theory Comput. 12, 5834-5840 (2016) – ACS Editor’s choice.

3. J. Fosso-Tande, D. R. Nascimento, and A. E. DePrince III, “Accuracy of two-particle N-representability conditions for describing different spin states and the singlet-triplet gap in the linear acene series”, Mol. Phys. 114, 423-430 (2016).

2. D. R. Nascimento and A. E. DePrince III, “Modelling plasmon-molecule interactions using quantized radiation fields within time-dependent electronic structure theory”, J. Chem. Phys. 143, 214104 (2015).

1. D. R. Nascimento and A. E. DePrince III, “A parametrized coupled-pair functional for molecular interactions: PCPF-MI”, J. Chem. Theory Comput. 10, 4324-4331 (2014).