| 1 |
time-dependent density functional theory
(2489 times)
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Chemistry
(1689 times)
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DFT (495 times)
ECD (97 times)
CT (82 times)
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2001 Electronic spectra and ionization potentials of a stable class of closed shell polycyclic aromatic hydrocarbon cations.
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| 2 |
time-dependent version of DFT
(3 times)
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Chemistry
(2 times)
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DFT (3 times)
GOK (1 time)
GPUs (1 time)
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2012 Time-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.
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| 3 |
time-dependent formulation
(2 times)
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Biology
(1 time)
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DFT (2 times)
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2017 Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems.
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| 4 |
time-dependent version of the density functional theory
(2 times)
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Chemistry
(2 times)
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HAT (1 time)
SPLET (1 time)
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2013 Density functional predictions of antioxidant activity and UV spectral features of nasutin A, isonasutin, ellagic acid, and one of its possible derivatives.
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| 5 |
TDDFT-TDA or KS-TDA
(1 time)
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CIC-TDA (1 time)
KS (1 time)
LR (1 time)
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2014 Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.
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| 6 |
time dependent form
(1 time)
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Chemistry
(1 time)
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DFT (1 time)
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2001 Spectrothermodynamic relationship of cationic vs anionic species derived from protonation vs deprotonation of pyrrolo-aza-aromatic bases in homologous series.
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| 7 |
time-dependent density functional response theory
(1 time)
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Molecular Biology
(1 time)
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CT (1 time)
D-A (1 time)
NLO (1 time)
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2010 Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: structural modelling towards a rational entry to NLO materials.
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| 8 |
Time-dependent DF theory
(1 time)
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Molecular Biology
(1 time)
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DF (1 time)
HOMO (1 time)
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2003 Computational investigation of the vibrational and electronic states of S2N2.
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| 9 |
time-dependent DFT framework
(1 time)
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Chemistry
(1 time)
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2006 Spectroscopic properties of porphyrin-like photosensitizers: insights from theory.
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| 10 |
time-dependent, linear-response density functional theory
(1 time)
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Biophysics
(1 time)
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DFT/MRCI (1 time)
LMCT (1 time)
RMSEs (1 time)
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2018 On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function.
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| 11 |
time-dependent-DFT approach
(1 time)
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Chemistry
(1 time)
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CS (1 time)
DFT (1 time)
ET (1 time)
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2004 Photoinduced intramolecular electron transfer in ruthenium and osmium polyads: insights from theory.
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