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Roberto Peverati
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Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
26622015
Improving the accuracy of hybrid meta-GGA density functionals by range separation
R Peverati, DG Truhlar
The Journal of Physical Chemistry Letters 2 (21), 2810-2817, 2011
9622011
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
R Peverati, DG Truhlar
Philosophical Transactions of the Royal Society A: Mathematical, Physical …, 2014
7512014
M11-L: A local density functional that provides improved accuracy for electronic structure calculations in chemistry and physics
R Peverati, DG Truhlar
The Journal of Physical Chemistry Letters 3 (1), 117-124, 2012
6302012
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind, K Kowalski, TP Straatsma, ...
The Journal of chemical physics 152 (18), 184102, 2020
551*2020
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
R Peverati, DG Truhlar
Physical Chemistry Chemical Physics 14 (47), 16187-16191, 2012
5512012
An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry …
R Peverati, DG Truhlar
Physical Chemistry Chemical Physics 14 (38), 13171-13174, 2012
3692012
Exchange–correlation functional with good accuracy for both structural and energetic properties while depending only on the density and its gradient
R Peverati, DG Truhlar
Journal of chemical theory and computation 8 (7), 2310-2319, 2012
3132012
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has …
R Peverati, DG Truhlar
The Journal of Chemical Physics 135 (19), 191102, 2011
2932011
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 084801, 2021
2742021
Generalized gradient approximation that recovers the second-order density-gradient expansion with optimized across-the-board performance
R Peverati, Y Zhao, DG Truhlar
The Journal of Physical Chemistry Letters 2 (16), 1991-1997, 2011
2012011
Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic …
M Isegawa, R Peverati, DG Truhlar
The Journal of chemical physics 137 (24), 244104, 2012
1762012
Implementation and performance of DFT-D with respect to basis set and functional for study of dispersion interactions in nanoscale aromatic hydrocarbons
R Peverati, KK Baldridge
Journal of Chemical Theory and Computation 4 (12), 2030-2048, 2008
1752008
Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory
R Peverati, DG Truhlar
Physical Chemistry Chemical Physics 14 (32), 11363-11370, 2012
1362012
Blind test of density-functional-based methods on intermolecular interaction energies
DCE Taylor, JG Ángyán, G Galli, C Zhang, F Gygi, K Hirao, JW Song, ...
The Journal of chemical physics 145 (12), 124105, 2016
1092016
Orbital optimized double-hybrid density functionals
R Peverati, M Head-Gordon
The Journal of chemical physics 139 (2), 024110, 2013
792013
Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density …
K Yang, R Peverati, DG Truhlar, R Valero
The Journal of chemical physics 135 (4), 044118, 2011
702011
Performance of the M11-L density functional for bandgaps and lattice constants of unary and binary semiconductors
R Peverati, DG Truhlar
The Journal of chemical physics 136 (13), 134704, 2012
692012
Benchmark database for ylidic bond dissociation energies and its use for assessments of electronic structure methods
Y Zhao, HT Ng, R Peverati, DG Truhlar
Journal of Chemical Theory and Computation 8 (8), 2824-2834, 2012
672012
The devil in the details: A tutorial review on some undervalued aspects of density functional theory calculations
P Morgante, R Peverati
International Journal of Quantum Chemistry 120 (18), e26332, 2020
412020
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Articles 1–20