The optical properties of hybrid systems composed silver nanoparticles (NPs) and azobenzene molecules were systematically investigated by combining the real-time time-dependent density functional theory (RT-TDDFT) approach with classical electrodynamics finite difference time domain (FDTD) technique for solution Maxwell’s equations. In order to reflect chemical interaction between metal more ex...

With the view of achieving a better performance in task assignment and load-balancing, top-level designed forecasting system for predicting computational times density-functional theory (DFT)/time-dependent DFT (TDDFT) calculations is presented. The time assumed as intrinsic property molecule. Based on this assumption, established using “reinforced concrete”, which combines cheminformatics, sev...

Re(CO)3 conjugates 1 and 2 that incorporate azobenzenes can be readily generated via one-pot reactions using Schiff base reaction forming conditions. Excitation of the MLCT bands in 1 and 2 results in isomerization of the azobenzene moiety, and this process has been investigated via time-resolved photophysics and TDDFT calculations.

Minor products in the reaction between substituted 1,3-diiminoisoindolines and 2,5-diamino-3,4-dicyanothiophene were identified as the nickel seco-tribenzoporphyrazines 4 and 5, which have been characterized by UV-vis, MCD, NMR, and mass spectroscopy. Experimentally observed tetraazachlorin-type UV-vis spectra of new seco-tribenzoporphyrazines were explained on the basis of DFT and TDDFT calcul...

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation inelastic scattering diagnostics in many experiments. We highlight the utility linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework consistently modeling properties. provide comprehensive analysis plasmons aluminum from ambient to warm dense matter condition...

Limonene is ionized by circularly polarized 420 nm femtosecond laser pulses. Ion mass and photoelectron energy spectra identify the dominant (2 + 1) multiphoton ionization mechanism, aided by TDDFT calculations of the Rydberg excitations. Photoelectron circular dichroism measurements on pure enantiomers reveal a chiral asymmetry of ±4 %.