Nonlinear optical properties of a series of newly-synthesized ladder-type chromophores containing oligo-p-phenylene moiety with different π-conjugated lengths were theoretically studied by numerically solving the rate equations and the field intensity equation with an iterative predictor-corrector finite-difference time-domain technique. Ab initio calculation results show that the compounds can...

Self-assembling, light harvesting arrays of organic chromophores can be templated using the tobacco mosaic virus coat protein (TMVP). The efficiency of energy transfer within systems containing a high ratio of donors to acceptors shows a strong dependence on the TMVP assembly state. Rod and disk assemblies derived from a single stock of chromophore-labeled protein exhibit drastically different ...

Modern computational approaches based on quantum mechanical methods to characterize structures and optical spectra of biological chromophores in the gas phase, in solutions and proteins are discussed. Primary attention is paid to the chromophores from the family of the green fluorescent protein (GFP) widely used as a biomarker in living cells. Beyond GFP, photophysical properties of the monomer...

Recently, two-dimensional (2D) electronic spectroscopy has become an important tool to unravel the excited state properties of complex molecular assemblies, such as biological light harvesting systems. In this work, we propose a method for simulating 2D electronic spectra based on a surface hopping approach. This approach self-consistently describes the interaction between photoactive chromopho...

Development of highly sensitive and selective sensing systems of divalent zinc ion (Zn(2+)) in organisms has been a growing interest in the past decades owing to its pivotal role in cellular metabolism, apoptosis, and neurotransmission. Herein, we report the rational design and synthesis of a Zn(2+) fluorescent-based probe by assembling lanthanide-doped upconversion nanoparticles (UCNPs) with c...

Abstract Here we introduce a methodology for calculating vertical detachment energies (VDE) and ionization (VIE) of anionic neutral chromophores in aqueous environment. The proposed method is based on the extended multiconfigurational quasidegenerate perturbation theory coupled to explicit treatment solvent effects frame effective fragment potential method. We show that polarization contributio...