Publications

 

Google Scholar Citations

In preparation/Submitted/Preprints

  1. “A low-cost approach to electronic excitation energies based on the driven similarity
    renormalization group”, P. Verma, C. Li, K.P. Hannon, and F.A. Evangelista (submitted).
  2. “Localized Intrinsic Valence Virtual Orbitals as a Tool for the Automatic Classification of Core Excited States”, W. D. Derricotte and F. A. Evangelista (in preparation).

Journal articles

  1. “Adaptive multiconfigurational wave functions”, F. A. Evangelista, J. Chem. Phys. 140, 124114 (2014).
  2. “A driven similarity renormalization group approach to quantum many-body problems”, F. A. Evangelista, J. Chem. Phys. 141, 054109, (2014).
  3. “Calculations of Mode-Specific Tunneling of Double-Hydrogen Transfer in Porphycene Agree with and Illuminate Experiment”, Z. Homayoon, J. M. Bowman, and F. A. Evangelista, J. Phys. Chem. Lett., 5, 2723 (2014).
  4. “Simulation of X-Ray Absorption Spectra with Orthogonality Constrained Density Functional Theory”, W. D. Derricotte and F. A. Evangelista, Phys. Chem. Chem. Phys., 17, 14360-14374, (2015).
  5. “Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis”, C. Li and F. A. Evangelista, J. Chem. Theory Comput., 11, 2097, (2015).
  6. “Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory”, P. Verma, W. D. Derricotte, and F. A. Evangelista, J. Chem. Theory Comput. 12, 144 (2016).
  7. “Towards numerically robust multireference theories: The driven similarity renormalization group truncated to one- and two-body operators”, C. Li and F. A. Evangelista, J. Chem. Phys. 144, 164114, (2016).
  8. “Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy”, J. B. Schriber and F. A. Evangelista, J. Chem. Phys. 144, 161106, (2016).
  9. “An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory”, K. P. Hannon, C. Li, and F. A. Evangelista, J. Chem. Phys. 144, 204111 (2016).
  10. “A deterministic projector configuration interaction approach for the ground state of quantum many-body systems”, T. Zhang and F. A. Evangelista, J. Chem. Theory Comput., 12, 4326 (2016).
  11. “Driven similarity renormalization group: Third-order multireference perturbation theory”, C. Li and F. A. Evangelista, J. Chem. Phys. (accepted).
  12. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability”, R. Parrish, L. Burns, D. Smith, A. Simmonett, A.E. DePrince, E. Hohenstein, U. Bozkaya, A. Sokolov, R. Di Remigio, R. Richard, J.F. Gonthier, A. James, H. McAlexander, A. Kumar, M. Saitow, X. Wang, B. Pritchard, P. Verma, H.F. Schaefer, K. Patkowski, R. King, E. Valeev, F.A. Evangelista, J. Turney, T.D. Crawford, C.D. Sherrill J. Chem. Theory Comput. (2017)

Journal articles published before moving to Emory

  1. “Radicals Derived from Adenine: Prediction of Large Electron Affinities with a Considerable Spread”, F. A. Evangelista, A. Paul, and H. F. Schaefer, J. Phys. Chem. A. 108, 3565 (2004).
  2. “Structures and Energetics of Adenosine Radicals: (2′-dAdo – H)”, F. A. Evangelista and H. F. Schaefer, J. Phys. Chem. A 108, 10258 (2004).
  3. “Hydrogen Atom and Hydride Anion Addition to Adenine: Structures and Energetics”, F. A. Evangelista and H. F. Schaefer, ChemPhysChem 7, 1471 (2006).
  4. “High-order excitations in state-universal and state-specific multireference coupled cluster theories: Model systems”, F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 125, 154113 (2006).
  5. “In search of definitive signatures of the elusive NCCO radical”, A. C. Simmonett, F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 127, 014306 (2007).
  6. “Coupling term derivation and general implementation of state-specific multireference coupled cluster theories”, F. A. Evangelista, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 127, 024102 (2007).
  7. “Triple excitations in state specific multireference coupled cluster theory. Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems”, F. A. Evangelista, A. C. Simmonett, W. D. Allen, H. F. Schaefer, and J. Gauss, J. Chem. Phys. 128, 124104 (2008).
  8. “Short Intramolecular Hydrogen Bonds: Derivatives of Malonaldehyde with Symmetrical Substituents”, Jacqueline C. Hargis, Francesco A. Evangelista, Justin B. Ingels, and Henry F. Schaefer, J. Am. Chem. Soc. 130, 17471 (2008).
  9. “A companion perturbation theory for state specific multireference coupled cluster methods”, F. A. Evangelista, A. C. Simmonett, H. F. Schaefer, D. Mukherjee, and W. D. Allen, Phys. Chem. Chem. Phys. 11, 4728 (2009) .
  10. “Diphosphene and Diphosphinylidene”, T. Lu, A. C. Simmonett, F. A. Evangelista, Y. Yamaguchi, and H. F. Schaefer, J. Phys. Chem. A, 113, 13227 (2009).
  11. “Analytic Gradients for the State-Specific Multireference Coupled Cluster Singles and Doubles Model”, E. Prochnow, F. A. Evangelista, H. F. Schaefer, W. D. Allen, J. Gauss, J. Chem. Phys. 131, 064109 (2009).
  12. “The Water Dimer Radical Cation: Structures, Vibrational Frequencies, and Energetics”, Q. Cheng, F. A. Evangelista, A. C. Simmonett, Y. Yamaguchi, and H. F. Schaefer. J. Phys. Chem. A, 113, 13779 (2009).
  13. “Perturbative Triples Corrections in State-Specific Multireference Coupled Cluster Theory”, F. A. Evangelista, E. Prochnow, J. Gauss, and H. F. Schaefer,J. Chem. Phys. 132, 074107 (2010).
  14. “Why Are Perfluorocyclobutadiene and Some Other (CF)nq Rings Non-Planar?”, J. I. Wu, F. A. Evangelista, and P. v. R. Schleyer, Org. Lett. 12, 768, (2010).
  15. “Analytic Gradients for Mukherjee’s Multireference Coupled-Cluster Method Using Two-Configurational Self-Consistent-Field Orbitals”, T.-C. Jagau, E. Prochnow, F. A. Evangelista, and J. Gauss, J. Chem. Phys. 132, 144110, (2010).
  16. “Characterization of the BNNO Radical”, Q. Cheng, A. C. Simmonett, F. A. Evangelista, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Theory Comput. 6, 1915 (2010).
  17. “Insights into the orbital invariance problem in state-specific multireference coupled cluster theory”, F. A. Evangelista and J. Gauss, J. Chem. Phys. 133, 044101 (2010).
  18. “Low-Lying Triplet States of Diphosphene and Diphosphinylidene”,T. Lu, A. C. Simmonett, F. A. Evangelista, Y. Yamaguchi, D.-C. Fang,and H. F. Schaefer, J. Phys. Chem. A 114, 10850 (2010)
  19. “An orbital-invariant internally contracted multireference coupled cluster approach”, F. A. Evangelista and J. Gauss, J. Chem. Phys. 134, 114102 (2011)
  20. “Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better”, F. A. Evangelista, J. Chem. Phys. 134, 224102 (2011)
  21. “On the approximation of the similarity-transformed Hamiltonian in single-reference and multireference coupled cluster theory”, F. A. Evangelista and J. Gauss, Chem. Phys. 401, 27 (2012).
  22. “PSI4: An Open-Source Ab Initio Electronic Structure Program”, J.M. Turney, A.C. Simmonett, R.M. Parrish, E.G. Hohenstein, F. A. Evangelista, J.T. Fermann, B.J. Mintz, L.A. Burns, J.J. Wilke, M.L. Abrams, N.J. Russ, M.L. Leininger, C.L. Janssen, E.T. Seidl, W.D. Allen, H.F. Schaefer, R.A. King, E.F. Valeev, C.D. Sherrill, and T.D. Crawford, Wiley Interdisciplinary Reviews: Computational Molecular Science, WIREs 2, 556 (2012)
  23. “A sequential transformation approach to the internally contracted multireference coupled cluster method”, F. A. Evangelista, M. Hanauer, A. Köhn, and J. Gauss, J. Chem. Phys. 136, 204108 (2012).
  24. “Is cyclobutadiene really highly destabilized by antiaromaticity?”, Judy I. Wu , Y. Mo , F. A. Evangelista, and P. v. R. Schleyer, Chem. Commun. (2012).
  25. “Orthogonality Constrained Density Functional Theory for Electronic Excited States”, F. A. Evangelista, P. Shushkov, and J. C. Tully J. Phys. Chem. A 117, 7378 (2013).