Assessing Excited State Methods by Adiabatic Excitation Energies.
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0-0 Energies Using Hybrid Schemes: Benchmarks of TD-DFT, CIS(D), ADC(2), CC2, and BSE/GW formalisms for 80 Real-Life CompoundsBenchmarks for 0-0 transitions of aromatic organic molecules: DFT/B3LYP, ADC(2), CC2, SOS-CC2 and SCS-CC2 compared to high-resolution gas-phase data.Thermal and solvent effects on the triplet formation in cinnoline.Reduction of the virtual space for coupled-cluster excitation energies of large molecules and embedded systems.Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.Two-dimensional stimulated resonance Raman spectroscopy of molecules with broadband x-ray pulsesAb initio non-adiabatic molecular dynamics.Analytic energy gradients for constrained DFT-configuration interaction.Sticking to (first) principles: quantum molecular dynamics and Bayesian probabilistic methods to simulate aquatic pollutant absorption spectra.Computing UV/vis spectra using a combined molecular dynamics and quantum chemistry approach: bis-triazin-pyridine (BTP) ligands studied in solution.Electronic spectra from TDDFT and machine learning in chemical space.Ab Initio Geometry and Bright Excitation of Carotenoids: Quantum Monte Carlo and Many Body Green's Function Theory Calculations on Peridinin.Excited states using the simplified Tamm-Dancoff-Approach for range-separated hybrid density functionals: development and application.Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12).On asymptotic behavior of density functional theory.The role of tachysterol in vitamin D photosynthesis - a non-adiabatic molecular dynamics study.Harnessing the meta-generalized gradient approximation for time-dependent density functional theory.Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations.Quantum chemical comparison of vertical, adiabatic, and 0-0 excitation energies: the PYP and GFP chromophores.A TDDFT investigation of bay substituted perylenediimides: absorption and intersystem crossing.Ionisation potential theorem in the presence of the electric field: Assessment of range-separated functional in the reproduction of orbital and excitation energies.Local protein solvation drives direct down-conversion in phycobiliprotein PC645 via incoherent vibronic transport.Synthesis, structure, and reactivity of crystalline molecular complexes of the {[C5H3(SiMe3)2]3Th}1- anion containing thorium in the formal +2 oxidation state.Performance of SOPPA-based methods in the calculation of vertical excitation energies and oscillator strengthsPerformance 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 theoryGoing beyond the vertical approximation with time-dependent density functional theoryChoosing an atomic basis set for TD-DFT, SOPPA, ADC(2), CIS(D), CC2 and EOM-CCSD calculations of low-lying excited states of organic dyesExcited-states of BODIPY–cyanines: ultimate TD-DFT challenges?Vibronic spectra of organic electronic chromophoresRevisiting the optical signatures of BODIPY with ab initio toolsElectronic Transitions Responsible for C60+ Diffuse Interstellar Bands
P2860
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P2860
Assessing Excited State Methods by Adiabatic Excitation Energies.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年論文
@yue
2011年論文
@zh-hant
2011年論文
@zh-hk
2011年論文
@zh-mo
2011年論文
@zh-tw
2011年论文
@wuu
2011年论文
@zh
2011年论文
@zh-cn
name
Assessing Excited State Methods by Adiabatic Excitation Energies.
@en
type
label
Assessing Excited State Methods by Adiabatic Excitation Energies.
@en
prefLabel
Assessing Excited State Methods by Adiabatic Excitation Energies.
@en
P356
P1476
Assessing Excited State Methods by Adiabatic Excitation Energies.
@en
P2093
Michael Kühn
Robert Send
P304
P356
10.1021/CT200272B
P577
2011-07-19T00:00:00Z