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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Excited-State Dipole and Quadrupole Moments: TD-DFT versus CC2Modeling laser induced molecule excitation using real-time time-dependent density functional theory: application to 5- and 6-benzyluracil.Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.The Mechanism of N-O Bond Cleavage in Rhodium-Catalyzed C-H Bond Functionalization of Quinoline N-oxides with Alkynes: A Computational Study.Computational Investigation of the Role Played by Rhodium(V) in the Rhodium(III)-Catalyzed ortho-Bromination of Arenes.Dinuclear versus mononuclear pathways in zinc mediated nucleophilic addition: a combined experimental and DFT study.Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies.Assessment of range-separated functionals in the presence of implicit solvent: Computation of oxidation energy, reduction energy, and orbital energy.A new nonempirical tuning scheme with single self-consistent field calculation: Comparison with global and IP-tuned range-separated functional.A multireference perturbation method using non-orthogonal Hartree-Fock determinants for ground and excited states.Comparative analysis of the performance of commonly available density functionals in the determination of geometrical parameters for copper complexes.Ionisation potential theorem in the presence of the electric field: Assessment of range-separated functional in the reproduction of orbital and excitation energies.Performance of recent and high-performance approximate density functionals for time-dependent density functional theory calculations of valence and Rydberg electronic transition energies
P2860
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P2860
Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory
description
im Januar 2012 veröffentlichter wissenschaftlicher Artikel
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wetenschappelijk artikel
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наукова стаття, опублікована у 2012
@uk
name
Performance of the M11 and M11 ...... dent density functional theory
@en
Performance of the M11 and M11 ...... dent density functional theory
@nl
type
label
Performance of the M11 and M11 ...... dent density functional theory
@en
Performance of the M11 and M11 ...... dent density functional theory
@nl
prefLabel
Performance of the M11 and M11 ...... dent density functional theory
@en
Performance of the M11 and M11 ...... dent density functional theory
@nl
P2860
P356
P1476
Performance of the M11 and M11 ...... dent density functional theory
@en
P2860
P356
10.1039/C2CP41295K
P407
P577
2012-01-01T00:00:00Z