Google: Scholar

PVRT Research Lab:

  1. 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
  2. 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
  3. 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
  4. 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, 2020, in press. DOI:10.1002/qua.26379 github
  5. 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
  6. 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:
  7. 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
  8. 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
  9. 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
  10. 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

  11. Morgante, P.; Peverati, R.; “ACCDB: A Collection of Computational-chemistry DataBases” J. Comput. Chem. 2019, 40, 839-848. DOI:10.1002/jcc.25761 github
  12. 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
  13. 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