Roberto Peverati

Roberto Peverati

Associate Professor of Chemistry, Florida Institute of Technology.

Here’s a link to my Google Scholar profile: Google: Scholar

And below is a list of all publications, in reverse chronological order (most recent at the top). Notice that you can click on the badge to go directly to the DOI on the publisher’s website. A green badge means that the article is available free of charge, either as an open-access publication or a pre-print. For red badges, I don’t have the ability to link to a pdf because the Journal has the publishing rights (the good news is that most of our articles are green-badges, we try everything that we can to make this happen.) The github badge, when available, will bring you to the supporting information and additional material (e.g. codes, databases, etc.)

PVRT Research Lab:

  1. Illner, D.; Lingam, M., Peverati, R.; “On the importance and challenges of modelling extraterrestrial photopigments via density-functional theory” Mol. Phys. 2023, e2261563. DOI:10.1080/00268976.2023.2261563 arXiv:preprint
  2. Morgante, P.; Peverati, R.; “Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins” Molecules 2023, 28, 3487 DOI:10.3390/molecules28083487
  3. Wehmschulte, R.J.; Bayliss, B.; Reed, S.; Wesenberg, C.; Morgante, P.; Peverati, R.; Neal, S.; Chouinard, C.D.; Tolosa, D.; Powell, D.R. “Zinc Ammonio-dodecaborates: Synthesis, Lewis Acid Strength, and Reactivity” Inorg. Chem. 2022, 61, 7032. DOI:10.1021/acs.inorgchem.2c00464
  4. Morgante, P.; Deluca, C.; Jones, T.E.; Aldrich, G.J.; Takenaka, N.; Peverati, R. “Steps toward Rationalization of the Enantiomeric Excess of the Sakurai–Hosomi–Denmark Allylation Catalyzed by Biisoquinoline N,N’-Dioxides Using Computations” Catalysts 2021, 11, 1487. DOI:10.3390/catal11121487 github
  5. Sun, S.; Xu, C.; Jarvis, J.; Nader, P.; Naumann, B.; Soliven, A.; Peverati, R.; Takenaka, N. “Evaluation of 3,3’-Triazolyl Biisoquinoline N,N’-Dioxide Catalysts for Asymmetric Hydrosilylation of Hydrazones with Trichlorosilane” Catalysts 2021, 11, 1103. DOI:10.3390/catal11091103
  6. Epifanovsky, E.; Gilbert, A. T. B.; Feng, X.; Lee, J.; Mao, Y.; Mardirossian, N.; et al. “Software for the Frontiers of Quantum Chemistry: An Overview of Developments in the Q-Chem 5 Package” J. Chem. Phys. 2021, 155 (8), 084801. DOI:10.1016/j.tetlet.2021.153338
  7. Sun, S.; Reep, C.; Zhang, C.; Captain, B.; Peverati, R.; Takenaka, N.; “Design and synthesis of 3,3’-triazolyl biisoquinoline N,N’-dioxides via Hiyama cross-coupling of 4-trimethylsilyl-1,2,3-triazoles”, Tetrahedron Lett., 2021, 81, 153338.DOI:10.1016/j.tetlet.2021.153338
  8. Morgante, P.; Guruge, C.; Ouedraogo, Y.P.; Nesnas, N.; Peverati, R.; “Competition between cyclization and unusual Norrish type I and type II nitro-acyl migration pathways in the photouncaging of 1-acyl-7-nitroindoline revealed by computations”, Sci. Rep. 2021, 11, 1396 DOI:10.1038/s41598-020-79701-4 github
  9. Morgante, P.; Peverati, R.; “CLB18: A new structural database with unusual carbon–carbon long bonds”, Chem. Phys. Lett. 2021, 765, 138281 DOI:10.1016/j.cplett.2020.138281 ChemRxiv:preprint github
  10. Maddox, S.W.; Olsen, S.S.H; Velosa, D.C.; Burkus-Matesevac, A.; Peverati, R.; Chouinard, C.D.; “Improved Identification of Isomeric Steroids Using the Paternò-Büchi Reaction with Ion Mobility-Mass Spectrometry” J. Am. Soc. Mass Spec. 2020, 31, 10, 2086. DOI:10.1021/jasms.0c00215
  11. Peverati, R.; “Fitting elephants in the density functionals zoo: Statistical criteria for the evaluation of density functional theory methods as a suitable replacement for counting parameters” Int. J. Quant. Chem, 2021, 121, e26379. DOI:10.1002/qua.26379 github
  12. Morgante, P.; Peverati, R.; “The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations”, Int. J. Quant. Chem, 2020, 120, e26332. DOI:10.1002/qua.26332 github
  13. Morgante P.; Burjor C.; Chouinard C.D.; Peverati, R.; Takenaka, N; “Synthesis of electrophilic N-heterocyclic carbenes based on azahelicene”, Tetrahedron Lett., 2020, 61, 152143. DOI:
  14. Aprà, E.; Bylaska, E. J.; de Jong, W. A.; Govind, N.; Kowalski, K.; Straatsma, T. P.; et al. “NWChem: Past, present, and future”, J. Chem. Phys. 2020, 152, 184102. DOI:10.1021/jasms.9b00058 arXiv:preprint
  15. Maddox, S.W., Fraser Caris, R.H., Baker, K.L., Burkus-Matesevac, A., Peverati, R., Chouinard, C.D.; “Ozone-Induced Cleavage of Endocyclic C=C Double Bonds within Steroid Epimers Produces Unique Gas-Phase Conformations” J. Am. Soc. Mass Spec. 2020, 31, 411-417. DOI:10.1021/jasms.9b00058
  16. Wehmschulte, R.J.; Peverati, R., Powell, D.R.; “Convenient Access to Gallium(I) Cations through Hydrogen Elimination from Cationic Gallium(III) Hydrides” Inorg. Chem. 2019, 58, 12441-12445. DOI:10.1021/acs.inorgchem.9b02136
  17. Morgante, P.; Peverati, R.; “Statistically representative databases for density functional theory via data science” Phys. Chem. Chem. Phys. 2019, 21, 19092-19103. DOI:10.1039/C9CP03211H github
  18. Morgante, P.; Peverati, R.; “ACCDB: A Collection of Computational-chemistry DataBases” J. Comput. Chem. 2019, 40, 839-848. DOI:10.1002/jcc.25761 github
  19. Konkov, V.; Peverati, R.; “QMC-SW: A Simple Workflow for Quantum Monte Carlo Calculations in Chemistry” SoftwareX, 2019, 9, 7-14. DOI:10.1016/j.softx.2018.11.001 github
  20. Reep, C.; Morgante, P.; Peverati, R.; Takenaka, N., “Axial-Chiral Biisoquinoline N,N’-Dioxides Bearing Polar Aromatic C-H Bonds as Catalysts in Sakurai-Hosomi-Denmark Allylation” Org. Lett. 2018, 20, 5757-5761. DOI:10.1021/acs.orglett.8b02457

Previous Work:

  1. Peverati, R.; Platt, S. P.; Attah, I. K.; Aziz, S. G.; El-Shall, M. S.; Head-Gordon, M; “Nucleophilic Aromatic Addition in Ionizing Environments: Observation and Analysis of New C−N Valence Bonds in Complexes between Naphthalene Radical Cation and Pyridine” J. Am. Chem. Soc. 2017, 139 (34), 11923–11932. DOI:10.1021/jacs.7b05756
  2. Peverati, R.; Bera, P. P.; Lee, T. J.; Head-Gordon, M.; “Insights Into Hydrocarbon Chain and Aromatic Ring Formation in the Interstellar Medium: Computational Study of the Isomers of C4H3+ C6H3+ and C6H5+ and Their Formation Pathways” Astrophysics Journal 2016, 830 (2), 128. DOI:10.3847/0004-637X/830/2/128
  3. Taylor, D. E.; Ángyán, J. G.; Galli, G.; Zhang, C.; Gygi, F.; Hirao, K.; Song, J.-W.; Rahul, K.; Anatole von Lilienfeld, O.; Podeszwa, R.; et al. “Blind Test of Density-Functional-Based Methods on Intermolecular Interaction Energies” J. Chem. Phys. 2016, 145 (12), 124105–124120. DOI:10.1063/1.4961095
  4. Attah, I. K.; Platt, S. P.; Meot-Ner Mautner, M.; El-Shall, M. S.; Peverati, R.; Head-Gordon, M.; “What Is the Structure of the Naphthalene–Benzene Heterodimer Radical Cation? Binding Energy, Charge Delocalization, and Unexpected Charge-Transfer Interaction in Stacked Dimer and Trimer Radical Cations” J. Phys. Chem. Lett. 2015, 6, 1111–1118. DOI:10.1021/jz502438x
  5. Bera, P. P.; Peverati, R.; Head-Gordon, M.; Lee, T. J.; “Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C4H2+, C6H2+ and C6H4+ and their formation paths from acetylene and its fragments” Phys. Chem. Chem. Phys. 2015, 17, 1859–1869. DOI:10.1039/C4CP04480K
  6. Shao, Y.; Gan, Z.; Epifanovsky, E.; Gilbert, A. T. B.; Wormit, M.; Kussmann, J.; Lange, A. W.; Behn, A.; Deng, J.; Feng, X.; et al. “Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package” Mol. Phys. 2015, 113 (2), 184–215. DOI:10.1080/00268976.2014.952696
  7. Peverati, R.; Bera, P. P.; Lee, T. J.; Head-Gordon, M. “Formation and Stability of C6H3+ Isomers” J. Phys. Chem. A 2014, 118 (43), 10109–10116. DOI:10.1021/jp5081862
  8. Peverati, R.; Head-Gordon, M.; “Orbital Optimized Double-Hybrid Density Functionals” J. Chem. Phys. 2013, 139, 024110. DOI:10.1063/1.4812689
  9. Peverati, R.; Truhlar, D. G.; “Quest for a Universal Density Functional: the Accuracy of Density Functionals Across a Broad Spectrum of Databases in Chemistry and Physics” Phil. Trans. Roy. Soc. A 2014, 372 (2011), 20120476. DOI:10.1098/rsta.2012.0476
  10. Isegawa, M.; Peverati, R.; Truhlar, D. G.; “Performance of Recent and High-Performance Approximate Density Functionals for Time-Dependent Density Functional Theory Calculations of Valence and Rydberg Electronic Transition Energies” J. Chem. Phys. 2012, 137, 244104. DOI:10.1063/1.4769078 erratum:10.1063/1.4869516
  11. Zhao, Y.; Ng, H. T.; Peverati, R.; Truhlar, D. G.; “Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods” J. Chem. Theory Comput. 2012, 8, 2824–2834. DOI:10.1021/ct300457c
  12. Peverati, R.; Truhlar, D. G.; “Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties While Depending Only on the Density and its Gradient” J. Chem. Theory Comput. 2012, 8, 2310–2319. DOI:10.1021/ct3002656
  13. Peverati, R.; Truhlar, D. G.; “Performance of the M11-L Density Functional for Bandgaps and Lattice Constants of Unary and Binary Semiconductors” J. Chem. Phys. 2012, 136, 134704. DOI:10.1063/1.3698285
  14. Peverati, R.; Truhlar, D. G.; “M11-L: a Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics” J. Phys. Chem. Lett. 2012, 3, 117–124. DOI:10.1021/jz201525m
  15. Peverati, R.; Truhlar, D. G.; “An Improved and Broadly Accurate Local Approximation to the Exchange-Correlation Density Functional: the MN12-L Functional for Electronic Structure Calculations in Chemistry and Physics” Phys. Chem. Chem. Phys. 2012, 14, 13171–13174. DOI:10.1039/C2CP42025B
  16. Peverati, R.; Truhlar, D. G.; “Performance of the M11 and M11-L Density Functionals for Calculations of Electronic Excitation Energies by Adiabatic Time-Dependent Density Functional Theory” Phys. Chem. Chem. Phys. 2012, 14, 11363–11370. DOI:10.1039/C2CP41295K
  17. Li, R.; Peverati, R.; Isegawa, M.; Truhlar, D. G.; “Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation” J. Phys. Chem. A 2012, 117, 169–173. DOI:10.1021/jp3079106
  18. Peverati, R.; Truhlar, D. G.; “Screened-Exchange Density Functionals with Broad Accuracy for Chemistry and Solid-State Physics” Phys. Chem. Chem. Phys. 2012, 14, 16187–16191. DOI:10.1039/C2CP42576A
  19. Peverati, R.; Truhlar, D. G.; “Spline Implementation of Generalized Gradient Approximations to the Exchange-Correlation Functional and Study of the Sensitivity of Density Functional Accuracy to Localized Domains of the Reduced Density Gradient” J. Chem. Theory Comput. 2011, 7, 3983–3994. DOI:10.1021/ct2006192
  20. Peverati, R.; Zhao, Y.; Truhlar, D. G.; “Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance” J. Phys. Chem. Lett. 2011, 2, 1991–1997. DOI:10.1021/jz200616w
  21. Peverati, R.; Truhlar, D. G.; “Communication: a Global Hybrid Generalized Gradient Approximation to the Exchange-Correlation Functional That Satisfies the Second-Order Density-Gradient Constraint and Has Broad Applicability in Chemistry” J. Chem. Phys. 2011, 135 (19), 191102. DOI:10.1063/1.3663871
  22. Yang, K.; Peverati, R.; Truhlar, D. G.; Valero, R.; “Density Functional Study of Multiplicity-Changing Valence and Rydberg Excitations of P-Block Elements: Delta Self-Consistent Field, Collinear Spin-Flip Time-Dependent Density Functional Theory (DFT), and Conventional Time-Dependent DFT” J. Chem. Phys. 2011, 135 (4), 044118–044118–22. DOI:10.1063/1.3607312
  23. Peverati, R.; Truhlar, D. G.; “Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation” J. Phys. Chem. Lett. 2011, 2, 2810–2817. DOI:10.1021/jz201170d
  24. Peverati, R.; Macrina, M.; Baldridge, K. K.; “Assessment of DFT and DFT-D for Potential Energy Surfaces of Rare Gas Trimers-Implementation and Analysis of Functionals and Extrapolation Procedures” J. Chem. Theory Comput. 2010, 6 (7), 1951–1965. DOI:10.1021/ct100061f
  25. Peverati, R.; Baldridge, K. K.; “Implementation and Optimization of DFT-D/COSab with Respect to Basis Set and Functional: Application to Polar Processes of Furfural Derivatives in Solution” J. Chem. Theory Comput. 2009, 5 (10), 2772–2786. DOI:10.1021/ct900363n
  26. Peverati, R.; Siegel, J. S.; Baldridge, K. K.; “Ab Initio Quantum Chemical Computations of Substituent Effects on Triaziridine Strain Energy and Heat of Formation” Phys. Chem. Chem. Phys. 2009, 11 (14), 2387–2395. DOI:10.1039/B816782F
  27. Peverati, R.; Baldridge, K. K.; “Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons” J. Chem. Theory Comput. 2008, 4 (12), 2030–2048. DOI:10.1021/ct800252z erratum:10.1021/ct1002187
  28. Magnasco, V.; Peverati, R.; “A VB Calculation for the Excited (1)Sigma(+)(U) Bound State of the H_2 Molecule” Chem. Phys. Lett. 2006, 417, 94–99. DOI:10.1016/j.cplett.2005.09.126