Enantiopure helicene-based bis(pyrazol-1-yl)pyridine (bpp-[6]helicene), with the helicene unit in position 4 of pyridine ring, have been prepared and structurally characterized. Their chiroptical properties studied experimentally, both absorption circular dichroism (CD) spectra reproduced theoretically by time-dependent density functional theory (TDDFT). Remarkably, spite remote localization re...

We present some details of our recently-proposed Time-Dependent Density-Functional Theory (TDDFT) for strongly-correlated materials in which the exchange-correlation (XC) kernel is derived from the charge susceptibility obtained using Dynamical Mean-Field Theory (the TDDFT + DMFT approach). We proceed with deriving the expression for the XC kernel for the one-band Hubbard model by solving DMFT ...

We present calculations of various properties of the ground and excited states of Coumarins 151 and 120. These and related coumarins are important in investigating ultrafast solvation processes in liquids and complex solutions as well as being important acceptors in model electron-transfer systems. We calculate the following: (1) the electronic excitation energies to several low-lying singlet s...

The B state excited resonance Raman scattering of tetraoxaporphyrin dication (TOP) was theoretically studied with DFT/TDDFT calculations and the sum-over-states approach of polarizability including both the A and B terms contributions. The resonance Raman spectra calculated with PBE1PBE, B3LYP, Cam-B3LYP, and B3LYP-D3 functionals are similar to each other in general, with PBE1PBE and B3LYP bein...

The electronic absorption, circular dichroism and X-ray absorption spectroscopy of the red copper protein nitrosocyanin is simulated with classical molecular dynamics simulations in conjunction with time-dependent density functional theory (TDDFT) and multireference configuration interaction (MRCI) calculations on the active site, with the remainder of the protein and solvent included via point...

The suitability of the time-dependent density-functional theory (TDDFT) approach for the theoretical study of the optical properties of biomolecules is demonstrated by several examples. We critically discuss the limitations of available TDDFT implementations to address some of the present open questions in the description of the excited-state dynamics of biological complexes. The key objective ...

To examine the applicability of the time-dependent density-functional theory (TDDFT) for treating the electron-nucleus coupling in excited states, we calculate the strength distribution associated with the π-π * transition in ethylene. The observed optical transition strength at 7-8.5 eV region shows a complex structure arising from coupling to CC stretch motion, to torsional motion, and to Ryd...

The excited-state properties in a series of coumarin solar cell dyes are investigated with a long-range-corrected (LC) functional which asymptotically incorporates Hartree-Fock exchange. Using time-dependent density functional theory (TDDFT), we calculate excitation energies, oscillator strengths, and excited-state dipole moments in each of the dyes as a function of the range-separation paramet...

Excited states of two 7-aminocoumarin derivatives, coumarin 120 (7-amino-4-methylcoumarin) and coumarin 151 (7-amino-4-trifluoromethylcoumarin), were investigated using generalized multiconfigurational quasidegenerate perturbation theory (GMC-QDPT), multiconfigurational quasidegenerate perturbation theory (MC-QDPT) and time-dependent density functional theory (TDDFT) with the B3LYP and CAM-B3LY...