Publications by authors named "Roberto Peverati"

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Highly efficient Ca chelation activated by visible light.
Nishal M Egodawaththa, Olivia Rajhel, Jingxuan Ma, Charitha Guruge, Alec B Pabarue, Roberto Peverati

Org Biomol Chem· September 2024

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Comparison of the Performance of Density Functional Methods for the Description of Spin States and Binding Energies of Porphyrins.
Pierpaolo Morgante, Roberto Peverati

Molecules· April 2023

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Zinc Ammonio-dodecaborates: Synthesis, Lewis Acid Strength, and Reactivity.
Rudolf J Wehmschulte, Brittany Bayliss, Sydney Reed, Corey Wesenberg, Pierpaolo Morgante, Roberto Peverati

Inorg Chem· May 2022

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Steps toward Rationalization of the Enantiomeric Excess of the Sakurai-Hosomi-Denmark Allylation Catalyzed by Biisoquinoline N,N'-Dioxides Using Computations.
Pierpaolo Morgante, Coty Deluca, Tegla E Jones, Gregory J Aldrich, Norito Takenaka, Roberto Peverati

Catalysts· December 2021

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Design and synthesis of 3,3'-triazolyl biisoquinoline ,-dioxides via Hiyama cross-coupling of 4-trimethylsilyl-1,2,3-triazoles.
Shiyu Sun, Carlyn Reep, Chenrui Zhang, Burjor Captain, Roberto Peverati

Tetrahedron Lett· September 2021

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Evaluation of 3,3'-Triazolyl Biisoquinoline ,'-Dioxide Catalysts for Asymmetric Hydrosilylation of Hydrazones with Trichlorosilane.
Shiyu Sun, Changgong Xu, Jamielyn Jarvis, Phillip Nader, Brandon Naumann, Roberto Peverati

Catalysts· September 2021

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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.
Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Roberto Peverati

J Chem Phys· August 2021

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

Sci Rep· January 2021

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Improved Identification of Isomeric Steroids Using the Paternò-Büchi Reaction with Ion Mobility-Mass Spectrometry.
Samuel W Maddox, Stine S H Olsen, Diana C Velosa, Aurora Burkus-Matesevac, Roberto Peverati

J Am Soc Mass Spectrom· October 2020

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Ozone-Induced Cleavage of Endocyclic C═C Double Bonds within Steroid Epimers Produces Unique Gas-Phase Conformations.
Samuel W Maddox, Robert H Fraser Caris, Kristie L Baker, Aurora Burkus-Matesevac, Roberto Peverati

J Am Soc Mass Spectrom· February 2020

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Statistically representative databases for density functional theory via data science.
Pierpaolo Morgante, Roberto Peverati

Phys Chem Chem Phys· September 2019

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Convenient Access to Gallium(I) Cations through Hydrogen Elimination from Cationic Gallium(III) Hydrides.
Rudolf J Wehmschulte, Roberto Peverati, Douglas R Powell

Inorg Chem· September 2019

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ACCDB: A collection of chemistry databases for broad computational purposes.
Pierpaolo Morgante, Roberto Peverati

J Comput Chem· March 2019

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Axial-Chiral Biisoquinoline N, N'-Dioxides Bearing Polar Aromatic C-H Bonds as Catalysts in Sakurai-Hosomi-Denmark Allylation.
Carlyn Reep, Pierpaolo Morgante, Roberto Peverati, Norito Takenaka

Org Lett· September 2018

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Nucleophilic Aromatic Addition in Ionizing Environments: Observation and Analysis of New C-N Valence Bonds in Complexes between Naphthalene Radical Cation and Pyridine.
Roberto Peverati, Sean P Platt, Isaac K Attah, Saaudallah G Aziz, M Samy El-Shall

J Am Chem Soc· August 2017

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Blind test of density-functional-based methods on intermolecular interaction energies.
DeCarlos E Taylor, János G Ángyán, Giulia Galli, Cui Zhang, Francois Gygi, Roberto Peverati

J Chem Phys· September 2016

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

J Phys Chem Lett· April 2015

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

Phys Chem Chem Phys· January 2015

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Formation and stability of C₆H₃⁺ isomers.
Roberto Peverati, Partha P Bera, Timothy J Lee, Martin Head-Gordon

J Phys Chem A· October 2014

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Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics.
Roberto Peverati, Donald G Truhlar

Philos Trans A Math Phys Eng Sci· March 2014

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Orbital optimized double-hybrid density functionals.
Roberto Peverati, Martin Head-Gordon

J Chem Phys· July 2013

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Assessment and validation of density functional approximations for iron carbide and iron carbide cation.
Ruifang Li, Roberto Peverati, Miho Isegawa, Donald G Truhlar

J Phys Chem A· January 2013

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Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics.
Roberto Peverati, Donald G Truhlar

Phys Chem Chem Phys· December 2012

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Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies.
Miho Isegawa, Roberto Peverati, Donald G Truhlar

J Chem Phys· December 2012

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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.
Roberto Peverati, Donald G Truhlar

Phys Chem Chem Phys· October 2012

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