Peverati, Roberto - Florida Institute of Technology

个人简介

Research Work: Current: Assistant Professor of Chemistry, Florida Institute of Technology, Melbourne FL. Previous (2012-2016): Postdoctoral fellow, University of California, Berkeley, CA. Advisor: Prof. Martin Head-Gordon. Previous (2010-2012): Postdoctoral fellow, University of Minnesota, Minneapolis, MN. Advisor: Prof. Donald G. Truhlar. Education: Ph.D. (2010): Universität Zürich, Zurich, Switzerland. 2010 Committee: Prof. Kim K. Baldridge, Prof. Jay S. Siegel, Prof. Jürg Hutter. Thesis: “Advances in Theoretical Description of Molecules and their Environment: Density Functional Theory and Continuum Solvation Models”. B.S.+M.S, Italian graduation (2005): Università degli Studi di Genova, Genoa, Italy. 5-year graduation in Chemistry (B.Sc. + M.S.) summa cum laude, first of the class. Advisor: Prof. Valerio Magnasco.

近期论文

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(1) 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. (2) 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. (3) 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. (4) 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. (5) 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. (6) 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. (7) 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. (8) 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. (9) 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. (10) 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. (11) 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. (12) 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. (13) 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. (14) 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. (15) 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. (16) 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. (17) 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. (18) 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. (19) 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. (20) 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. (21) Peverati, R.; Head-Gordon, M. Orbital Optimized Double-Hybrid Density Functionals. J. Chem. Phys. 2013, 139, 024110. (22) Peverati, R.; Bera, P. P.; Lee, T. J.; Head-Gordon, M. On the Formation and Stability of C6H3+ Isomers. J. Phys. Chem. A 2014, 118 (43), 10109–10116. (23) 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. (24) Bera, P. P.; Peverati, R.; Head-Gordon, M.; Lee, T. J. II. Theoretical Methods. Phys. Chem. Chem. Phys. 2015, 17, 1859–1869. (25) 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.