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Roberto Peverati - Publications

Affiliations: 
Florida Institute of Technology, Melbourne, FL, United States 
 University of California, Berkeley, Berkeley, CA, United States 
 University of Minnesota, Twin Cities, Minneapolis, MN 
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42 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Morgante P, Peverati R. Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins. Molecules (Basel, Switzerland). 28. PMID 37110720 DOI: 10.3390/molecules28083487  0.786
2022 Wehmschulte RJ, Bayliss B, Reed S, Wesenberg C, Morgante P, Peverati R, Neal S, Chouinard CD, Tolosa D, Powell DR. Zinc Ammonio-dodecaborates: Synthesis, Lewis Acid Strength, and Reactivity. Inorganic Chemistry. PMID 35471017 DOI: 10.1021/acs.inorgchem.2c00464  0.704
2021 Morgante P, Deluca C, Jones TE, Aldrich GJ, 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 (Basel, Switzerland). 11. PMID 36311901 DOI: 10.3390/catal11121487  0.754
2021 Epifanovsky E, Gilbert ATB, Feng X, Lee J, Mao Y, Mardirossian N, Pokhilko P, White AF, Coons MP, Dempwolff AL, Gan Z, Hait D, Horn PR, Jacobson LD, Kaliman I, ... ... Peverati R, et al. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. The Journal of Chemical Physics. 155: 084801. PMID 34470363 DOI: 10.1063/5.0055522  0.474
2021 Morgante P, Guruge C, Ouedraogo YP, 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. Scientific Reports. 11: 1396. PMID 33446751 DOI: 10.1038/s41598-020-79701-4  0.738
2021 Morgante P, Peverati R. CLB18: A new structural database with unusual carbon–carbon long bonds Chemical Physics Letters. 765: 138281. DOI: 10.1016/J.CPLETT.2020.138281  0.697
2020 Aprà E, Bylaska EJ, de Jong WA, Govind N, Kowalski K, Straatsma TP, Valiev M, van Dam HJJ, Alexeev Y, Anchell J, Anisimov V, Aquino FW, Atta-Fynn R, Autschbach J, Bauman NP, ... ... Peverati R, et al. NWChem: Past, present, and future. The Journal of Chemical Physics. 152: 184102. PMID 32414274 DOI: 10.1063/5.0004997  0.714
2020 Morgante P, Captain B, Chouinard CD, Peverati R, Takenaka N. Synthesis of electrophilic N-heterocyclic carbenes based on azahelicene Tetrahedron Letters. 61: 152143. DOI: 10.1016/J.Tetlet.2020.152143  0.756
2020 Morgante P, Peverati R. The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations International Journal of Quantum Chemistry. 120. DOI: 10.1002/qua.26332  0.746
2019 Morgante P, Peverati R. Statistically representative databases for density functional theory via data science. Physical Chemistry Chemical Physics : Pccp. 21: 19092-19103. PMID 31432806 DOI: 10.1039/c9cp03211h  0.769
2019 Morgante P, Peverati R. ACCDB: A collection of chemistry databases for broad computational purposes. Journal of Computational Chemistry. 40: 839-848. PMID 30582189 DOI: 10.1002/jcc.25761  0.762
2018 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. Organic Letters. PMID 30199262 DOI: 10.1021/Acs.Orglett.8B02457  0.705
2017 Peverati R, Platt SP, Attah IK, Aziz SG, El-Shall MS, 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. Journal of the American Chemical Society. PMID 28759221 DOI: 10.1021/Jacs.7B05756  0.418
2016 Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, et al. Blind test of density-functional-based methods on intermolecular interaction energies. The Journal of Chemical Physics. 145: 124105. PMID 27782652 DOI: 10.1063/1.4961095  0.46
2016 Peverati R, Bera PP, Lee TJ, Head-Gordon M. INSIGHTS INTO HYDROCARBON CHAIN AND AROMATIC RING FORMATION IN THE INTERSTELLAR MEDIUM: COMPUTATIONAL STUDY OF THE ISOMERS OF ${{\rm{C}}}_{4}{{{\rm{H}}}_{3}}^{+}$ ${{\rm{C}}}_{6}{{{\rm{H}}}_{3}}^{+}$ AND ${{\rm{C}}}_{6}{{{\rm{H}}}_{5}}^{+}$ AND THEIR FORMATION PATHWAYS The Astrophysical Journal. 830: 128. DOI: 10.3847/0004-637X/830/2/128  0.318
2016 Taylor DE, Ángyán JG, Galli G, Zhang C, Gygi F, Hirao K, Song JW, Rahul K, Anatole Von Lilienfeld O, Podeszwa R, Bulik IW, Henderson TM, Scuseria GE, Toulouse J, Peverati R, et al. Blind test of density-functional-based methods on intermolecular interaction energies Journal of Chemical Physics. 145. DOI: 10.1063/1.4961095  0.453
2015 Attah IK, Platt SP, Meot-Ner Mautner M, El-Shall MS, 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. The Journal of Physical Chemistry Letters. 6: 1111-8. PMID 26262958 DOI: 10.1021/Jz502438X  0.357
2015 Bera PP, Peverati R, Head-Gordon M, Lee TJ. Hydrocarbon growth via ion-molecule reactions: computational studies of the isomers of C₄H2₂⁺, C₆H₂⁺ and C₆H₄⁺ and their formation paths from acetylene and its fragments. Physical Chemistry Chemical Physics : Pccp. 17: 1859-69. PMID 25474483 DOI: 10.1039/C4Cp04480K  0.401
2015 Attah IK, Platt SP, Meot-Ner M, El-Shall MS, 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 Journal of Physical Chemistry Letters. 6: 1111-1118. DOI: 10.1021/jz502438x  0.345
2014 Peverati R, Bera PP, Lee TJ, Head-Gordon M. Formation and stability of C₆H₃⁺ isomers. The Journal of Physical Chemistry. A. 118: 10109-16. PMID 25285962 DOI: 10.1021/Jp5081862  0.442
2014 Peverati R, Truhlar DG. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 372: 20120476. PMID 24516178 DOI: 10.1098/Rsta.2012.0476  0.483
2014 Isegawa M, Peverati R, Truhlar DG. Erratum: “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. 137, 244104 (2012)] The Journal of Chemical Physics. 140: 129901. DOI: 10.1063/1.4869516  0.754
2013 Peverati R, Head-Gordon M. Orbital optimized double-hybrid density functionals. The Journal of Chemical Physics. 139: 024110. PMID 23862932 DOI: 10.1063/1.4812689  0.478
2013 Li R, Peverati R, Isegawa M, Truhlar DG. Assessment and validation of density functional approximations for iron carbide and iron carbide cation. The Journal of Physical Chemistry. A. 117: 169-73. PMID 23240935 DOI: 10.1021/Jp3079106  0.728
2012 Zhao Y, Ng HT, Peverati R, Truhlar DG. Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods. Journal of Chemical Theory and Computation. 8: 2824-34. PMID 26592123 DOI: 10.1021/Ct300457C  0.493
2012 Peverati R, Truhlar DG. Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient. Journal of Chemical Theory and Computation. 8: 2310-9. PMID 26588964 DOI: 10.1021/Ct3002656  0.453
2012 Isegawa M, Peverati R, Truhlar DG. Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies. The Journal of Chemical Physics. 137: 244104. PMID 23277925 DOI: 10.1063/1.4769078  0.756
2012 Peverati R, Truhlar DG. Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics. Physical Chemistry Chemical Physics : Pccp. 14: 16187-91. PMID 23132141 DOI: 10.1039/C2Cp42576A  0.442
2012 Peverati R, Truhlar DG. 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. Physical Chemistry Chemical Physics : Pccp. 14: 13171-4. PMID 22910998 DOI: 10.1039/C2Cp42025B  0.431
2012 Peverati R, Truhlar DG. Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory. Physical Chemistry Chemical Physics : Pccp. 14: 11363-70. PMID 22801459 DOI: 10.1039/C2Cp41295K  0.433
2012 Peverati R, Truhlar DG. Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors. The Journal of Chemical Physics. 136: 134704. PMID 22482577 DOI: 10.1063/1.3698285  0.391
2012 Peverati R, Truhlar DG. M11-L: A local density functional that provides improved accuracy for electronic structure calculations in chemistry and physics Journal of Physical Chemistry Letters. 3: 117-124. DOI: 10.1021/Jz201525M  0.454
2011 Peverati R, Truhlar DG. 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. Journal of Chemical Theory and Computation. 7: 3983-94. PMID 26598344 DOI: 10.1021/Ct2006192  0.443
2011 Peverati R, Truhlar DG. 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. The Journal of Chemical Physics. 135: 191102. PMID 22112059 DOI: 10.1063/1.3663871  0.431
2011 Yang K, Peverati R, Truhlar DG, 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. The Journal of Chemical Physics. 135: 044118. PMID 21806101 DOI: 10.1063/1.3607312  0.545
2011 Peverati R, Truhlar DG. Improving the accuracy of hybrid meta-GGA density functionals by range separation Journal of Physical Chemistry Letters. 2: 2810-2817. DOI: 10.1021/Jz201170D  0.458
2011 Peverati R, Zhao Y, Truhlar DG. Generalized gradient approximation that recovers the second-order density-gradient expansion with optimized across-the-board performance Journal of Physical Chemistry Letters. 2: 1991-1997. DOI: 10.1021/Jz200616W  0.471
2010 Peverati R, Macrina M, Baldridge KK. Assessment of DFT and DFT-D for Potential Energy Surfaces of Rare Gas Trimers-Implementation and Analysis of Functionals and Extrapolation Procedures. Journal of Chemical Theory and Computation. 6: 1951-65. PMID 26615924 DOI: 10.1021/Ct100061F  0.563
2010 Peverati R, Baldridge KK. Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons. Journal of Chemical Theory and Computation. 6: 1924. PMID 26615851 DOI: 10.1021/ct1002187  0.523
2009 Peverati R, Baldridge KK. Implementation and Optimization of DFT-D/COSab with Respect to Basis Set and Functional: Application to Polar Processes of Furfural Derivatives in Solution. Journal of Chemical Theory and Computation. 5: 2772-86. PMID 26631790 DOI: 10.1021/Ct900363N  0.555
2009 Peverati R, Siegel JS, Baldridge KK. Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation. Physical Chemistry Chemical Physics : Pccp. 11: 2387-95. PMID 19325970 DOI: 10.1039/B816782F  0.518
2008 Peverati R, Baldridge KK. Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons. Journal of Chemical Theory and Computation. 4: 2030-48. PMID 26620476 DOI: 10.1021/Ct800252Z  0.537
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