Lista de obras - Roberto Peverati - Dominio Público Uruguay

A VB calculation for the excited 1 Σ u + bound state of the H2 molecule

artículo científico publicado en 2006

ACCDB: A collection of chemistry databases for broad computational purposes

artículo científico publicado en 2018

Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation

artículo científico publicado en 2009

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

article

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 ⬇️

artículo científico publicado el 14 de octubre de 2012

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

Assessment of DFT and DFT-D for Potential Energy Surfaces of Rare Gas Trimers-Implementation and Analysis of Functionals and Extrapolation Procedures

artículo científico publicado en 2010

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

artículo científico publicado en 2012

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 ⬇️

artículo científico publicado el 21 de noviembre de 2011

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

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)]

scholarly article published in Journal of Chemical Physics

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

Formation and Stability of C6H3+ Isomers

article

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

article by Roberto Peverati et al published 25 July 2011 in Journal of Physical Chemistry Letters

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

artículo científico publicado en 2014

Implementation and Optimization of DFT-D/COSab with Respect to Basis Set and Functional: Application to Polar Processes of Furfural Derivatives in Solution

artículo científico publicado en 2009

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

artículo científico publicado en 2010

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

artículo científico publicado en 2008

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

article

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

NWChem: Past, present, and future

artículo científico publicado en 2020

Orbital optimized double-hybrid density functionals

artículo científico publicado en 2013

Ozone-Induced Cleavage of Endocyclic C═C Double Bonds within Steroid Epimers Produces Unique Gas-Phase Conformations

artículo científico publicado en 2019

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies ⬇️

artículo científico publicado el 28 de diciembre de 2012

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

artículo científico publicado el 16 de julio de 2012

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

artículo científico publicado el 7 de abril de 2012

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

artículo científico publicado en 2014

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics ⬇️

artículo científico publicado el 6 de noviembre de 2012

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

article published in 2011

Statistically representative databases for density functional theory via data science

artículo científico publicado en 2019

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

artículo científico publicado en 2015

Lista de obras de Roberto Peverati

A VB calculation for the excited 1 Σ u + bound state of the H2 molecule

ACCDB: A collection of chemistry databases for broad computational purposes

Ab initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formation

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

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 ⬇️

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

Assessment of DFT and DFT-D for Potential Energy Surfaces of Rare Gas Trimers-Implementation and Analysis of Functionals and Extrapolation Procedures

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

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 ⬇️

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

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)]

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

Formation and Stability of C6H3+ Isomers

Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance

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

Implementation and Optimization of DFT-D/COSab with Respect to Basis Set and Functional: Application to Polar Processes of Furfural Derivatives in Solution

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics

NWChem: Past, present, and future

Orbital optimized double-hybrid density functionals

Ozone-Induced Cleavage of Endocyclic C═C Double Bonds within Steroid Epimers Produces Unique Gas-Phase Conformations

Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies ⬇️

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

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

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

Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics ⬇️

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

Statistically representative databases for density functional theory via data science

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