Roberto Peverati - Dissemin

All papers authored by Roberto Peverati

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2021 Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng

, Joonho Lee, Yuezhi Mao

, Narbe Mardirossian, Pavel Pokhilko, Alec F. White

, Marc P. Coons

, Adrian L. Dempwolff

, Zhengting Gan, Diptarka Hait

, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman and 205 other authors

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

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2020 Pierpaolo Morgante

, Roberto Peverati

The Devil in the Details: A Tutorial Review on Some Undervalued Aspects of Density Functional Theory Calculations

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Pierpaolo Morgante

, Charitha Guruge, Yannick P. Ouedraogo, Nasri Nesnas, Roberto Peverati

Unusual Norrish Type I and Type II Nitro-Acyl Migration Transition State in the Photo-Uncaging of 1-Acyl-7-Nitroindolines Revealed by Computations

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2019 Pierpaolo Morgante, Roberto Peverati

The Devil in the Details: What Everybody Should Know When Running DFT Calculations

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Pierpaolo Morgante

, Roberto Peverati

Statistically representative databases for density functional theory via data science

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This paper is made freely available by the publisher.

Vladimir Konkov, Roberto Peverati

QMC-SW: A simple workflow for quantum Monte Carlo calculations in chemistry

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2018 Pierpaolo Morgante

, Roberto Peverati

ACCDB: A collection of chemistry databases for broad computational purposes

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2015 Isaac K. Attah, M. Samy El Shall, Sean P. Platt, Michael Meot-Ner (Mautner, Michael Meot-Ner (Mautner), M. Samy El-Shall, Roberto Peverati

, Martin Head-Gordon

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

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Partha P. Bera, Roberto Peverati

, Martin Head-Gordon, Timothy J. Lee

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

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2014 Roberto Peverati

, Partha P. Bera, Timothy J. Lee, Martin Head-Gordon

Formation and Stability of C6H3+ Isomers

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Lee H. Woodcock, Yihan Shao, Zhengting Gan, Chung-Min Chang, Evgeny Epifanovsky, Andrew Tb B. Gilbert, Michael Wormit, Joerg Kussmann

, Debashree Ghosh, Matthew Goldey, Adrian W. Lange, Paul R. Horn, Andrew Behn, Leif D. Jacobson, Darragh P. O'Neill and 151 other authors

Advances in Molecular Quantum Chemistry Contained in the Q-Chem 4 Program Package

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Roberto Peverati

, Donald G. Truhlar

Quest for a universal density functional: The accuracy of density functionals across a broad spectrum of databases in chemistry and physics

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M. Isegawa, R. Peverati

, D. G. Truhlar

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. (2012) 137 (244104))

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2013 Roberto Peverati

, Martin Head-Gordon

Orbital optimized double-hybrid density functionals

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2012 Ruifang Li, Roberto Peverati

, Miho Isegawa, Donald G. Truhlar

Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide Cation

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Yan Zhao, Hou T. Ng, Roberto Peverati

, Donald G. Truhlar

Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods

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Roberto Peverati

, Donald G. Truhlar

Exchange-Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient

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Roberto Peverati

, Donald G. Truhlar

Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors

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Roberto Peverati

, Donald G. Truhlar

Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory

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Roberto Peverati

, Donald G. Truhlar

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

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All papers authored by Roberto Peverati