about
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.Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics.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.Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors.Orbital optimized double-hybrid density functionals.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.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.Benchmark Database for Ylidic Bond Dissociation Energies and Its Use for Assessments of Electronic Structure Methods.Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics.Assessment of DFT and DFT-D for Potential Energy Surfaces of Rare Gas Trimers-Implementation and Analysis of Functionals and Extrapolation Procedures.Advances in molecular quantum chemistry contained in the Q-Chem 4 program packageErratum: “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)]Assessment and Validation of Density Functional Approximations for Iron Carbide and Iron Carbide CationPerformance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energiesPerformance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theoryExchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its GradientM11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and PhysicsSpline 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 GradientImproving the Accuracy of Hybrid Meta-GGA Density Functionals by Range SeparationGeneralized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board PerformanceDensity 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 DFTFormation and Stability of C6H3+ IsomersImplementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic HydrocarbonsAb initio quantum chemical computations of substituent effects on triaziridine strain energy and heat of formationImplementation and Optimization of DFT-D/COSab with Respect to Basis Set and Functional: Application to Polar Processes of Furfural Derivatives in SolutionImplementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic HydrocarbonsA VB calculation for the excited 1 Σ u + bound state of the H2 moleculeOzone-Induced Cleavage of Endocyclic C═C Double Bonds within Steroid Epimers Produces Unique Gas-Phase ConformationsACCDB: A collection of chemistry databases for broad computational purposesStatistically representative databases for density functional theory via data scienceNWChem: Past, present, and future
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P50
description
hulumtues
@sq
onderzoeker
@nl
researcher
@en
հետազոտող
@hy
name
Roberto Peverati
@ast
Roberto Peverati
@en
Roberto Peverati
@es
Roberto Peverati
@nl
Roberto Peverati
@sl
type
label
Roberto Peverati
@ast
Roberto Peverati
@en
Roberto Peverati
@es
Roberto Peverati
@nl
Roberto Peverati
@sl
prefLabel
Roberto Peverati
@ast
Roberto Peverati
@en
Roberto Peverati
@es
Roberto Peverati
@nl
Roberto Peverati
@sl
P1053
K-6062-2013
P106
P1153
10040856900
P21
P31
P3829
P496
0000-0001-7774-9923