Publications

 

Google Scholar Citations

In preparation/Submitted/Preprints

Journal articles

http://pubs.acs.org/doi/10.1021/acs.jctc.7b00493

  1. Localized Intrinsic Valence Virtual Orbitals as a Tool for the Automatic Classification of Core Excited States, W. D. Derricotte and F. A. Evangelista J. Chem. Theory Compute. (accepted).

  2. “Mapping the 3D Orientation of Piconewton Integrin Traction Forces”, J. M. Brockman, A. T. Blanchard, V. Ma, W. D. Derricotte, Y. Zhang, W. A. Lam, F. A. Evangelista, K. Salaita, A. L. Mattheyses, Nat. Methods (accepted).
  3. “Adaptive configuration interaction for computing challenging electronic excited states with tunable accuracy”, J. B. Schriber and F. A. Evangelista, J. Chem. Theory Comput., (accepted).

  4. “A low-cost approach to electronic excitation energies based on the driven similarity
    renormalization group”
    , C. Li, P. Verma, K.P. Hannon, and F.A. Evangelista, J. Chem. Phys. 147, 074107 (2017).

  5. 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. doi:10.1021/acs.jctc.7b00174 (2017).

  6. “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).
  7. “Driven similarity renormalization group: Third-order multireference perturbation theory”, C. Li and F. A. Evangelista, J. Chem. Phys. (accepted).
  8. “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).
  9. “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).
  10. “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).
  11. “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).
  12. “Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis”, C. Li and F. A. Evangelista, J. Chem. Theory Comput., 11, 2097, (2015).
  13. “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).
  14. “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).
  15. “A driven similarity renormalization group approach to quantum many-body problems”, F. A. Evangelista, J. Chem. Phys. 141, 054109, (2014).
  16. “Adaptive multiconfigurational wave functions”, F. A. Evangelista, J. Chem. Phys. 140, 124114 (2014).

Journal articles published before moving to Emory

  1. “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).
  2. “Is cyclobutadiene really highly destabilized by antiaromaticity?”, Judy I. Wu , Y. Mo , F. A. Evangelista, and P. v. R. Schleyer, Chem. Commun. (2012).
  3. “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).
  4. “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)
  5. “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).
  6. “Alternative single-reference coupled cluster approaches for multireference problems: The simpler, the better”, F. A. Evangelista, J. Chem. Phys. 134, 224102 (2011)
  7. “An orbital-invariant internally contracted multireference coupled cluster approach”, F. A. Evangelista and J. Gauss, J. Chem. Phys. 134, 114102 (2011)
  8. “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)
  9. “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).
  10. “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).
  11. “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).
  12. “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).
  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. “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).
  15. “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).
  16. “Diphosphene and Diphosphinylidene”, T. Lu, A. C. Simmonett, F. A. Evangelista, Y. Yamaguchi, and H. F. Schaefer, J. Phys. Chem. A, 113, 13227 (2009).
  17. “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) .
  18. “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).
  19. “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).
  20. “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).
  21. “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).
  22. “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).
  23. “Hydrogen Atom and Hydride Anion Addition to Adenine: Structures and Energetics”, F. A. Evangelista and H. F. Schaefer, ChemPhysChem 7, 1471 (2006).
  24. “Structures and Energetics of Adenosine Radicals: (2′-dAdo – H)”, F. A. Evangelista and H. F. Schaefer, J. Phys. Chem. A 108, 10258 (2004).
  25. “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).