Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.
about
Cross-hyperconjugation: an unexplored orbital interaction between π-conjugated and saturated molecular segments.Benchmarking the Bethe-Salpeter Formalism on a Standard Organic Molecular Set.Is the Bethe-Salpeter Formalism Accurate for Excitation Energies? Comparisons with TD-DFT, CASPT2, and EOM-CCSD.Theoretical determination of spin Hamiltonians with isotropic and anisotropic magnetic interactions in transition metal and lanthanide complexes.Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation.On asymptotic behavior of density functional theory.Steric shielding vs. σ-π orbital interactions in triplet-triplet energy transfer.Using non-empirically tuned range-separated functionals with simulated emission bands to model fluorescence lifetimes.Accurate excitation energies of molecules and oligomers from a semilocal density functional.Photophysical properties of iminopyrrolyl boron complexes: a DFT interpretation.Phenylcarbazole and phosphine oxide/sulfide hybrids as host materials for blue phosphors: effectively tuning the charge injection property without influencing the triplet energy.Computational design of chlorin based photosensitizers with enhanced absorption properties.Predictive power of long-range corrected functionals on the spectroscopic properties of tetrapyrrole derivatives for photodynamic therapy.Can time-dependent density functional theory predict intersystem crossing in organic chromophores? A case study on benzo(bis)-X-diazole based donor-acceptor-donor type molecules.Reliable modeling of the electronic spectra of realistic uranium complexes.Validation of local hybrid functionals for TDDFT calculations of electronic excitation energies.Trigonal-bipyramidal and square-pyramidal chromium-manganese chalcogenide clusters, [E2CrMn2(CO)n](2-) (E=S, Se, Te; n=9, 10): synthesis, electrochemistry, UV/Vis absorption, and computational studies.Excited-state calculations with TD-DFT: from benchmarks to simulations in complex environmentsBenchmarks of electronically excited states: Basis set effects on CASPT2 resultsPerformance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theoryDensity 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 DFTAza-boron-dipyrromethene dyes: TD-DFT benchmarks, spectral analysis and design of original near-IR structuresAssessment of the ωB97 family for excited-state calculationsDrug–tubulin interactions interrogated by transient absorption spectroscopyPyrene-Azobenzene Dyads and Their PhotochemistryElectronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides
P2860
Q34489443-590FDDC5-2CF7-493E-AD09-32729DDD2F2EQ35857035-200F5D52-9B81-4ED3-ADD1-12F15318044DQ37743217-952CC754-5091-4F9E-9C8C-6E8D9B00A848Q38150684-26E41B19-802B-4792-B1BB-96A45335ABE8Q45045805-FD562F75-76F4-4EEB-B179-3339146C4788Q45774553-E4A39625-C50A-4A1C-A9C5-60A623332C51Q47122699-C62333F0-BC20-43FC-B33F-8014970BCEE1Q47875717-73CF5685-C0E8-47BE-813B-05B4C30E2DEEQ48059133-E11E2560-9305-467B-A65F-651B8AA387FBQ50240931-9F434DF5-A62F-4CFE-9FC3-2C4A37BB1ED2Q50262196-7C0D50C5-35C1-4F8A-9D1D-A4A70866E56CQ50536059-B7F79A09-38D6-4FDC-A10A-CCC019A3FE48Q50542392-742336B7-259D-4B52-ADD9-C2609B52FA70Q50599236-6AB97D7C-ADA9-4A20-B6B7-7427AC1118E4Q51182519-D17DEAA7-5FD6-409E-B54C-3E57186B04A8Q52855860-5F72A559-E729-46AE-BEBF-565CB196672BQ53110393-C727D804-93F4-4496-9521-AE516A8FC6B7Q57278596-42544C94-0BBC-42D3-877E-030B619F9DA1Q57397819-EA3371F0-2F9B-47E5-BAE7-AEF3FD4F562CQ57401984-3DD9AD39-FC8D-4141-A399-0401390D1DD6Q57402028-8D913CDA-B285-4B06-B407-F25BF8E68298Q57770660-AC5B7486-A485-4C3D-AE01-433BAC7CFE5DQ57770879-68B141F2-AA3D-4D8C-BB31-EF81E5A9E467Q57976464-73DFCF00-0CF6-4E8A-A08B-053C44352C35Q58039596-C013733A-3E40-484C-955C-DE1C8D203FB9Q58738227-AE6069DD-AA9B-4B5D-AE38-9434E044C1A4
P2860
Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.
description
2010 nî lūn-bûn
@nan
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
2010年论文
@zh
2010年论文
@zh-cn
name
Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.
@en
type
label
Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.
@en
prefLabel
Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.
@en
P50
P356
P1476
Assessment of Functionals for TD-DFT Calculations of Singlet-Triplet Transitions.
@en
P2093
Eric A Perpète
P304
P356
10.1021/CT100005D
P577
2010-05-01T00:00:00Z