Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …

Tunable electron‐accepting properties of the cationic phosphorus center, its geometry and
unique preparative chemistry that allows combining this unit with diversity of π‐conjugated …

Hydrogen bonding interactions with chromophores in chemical and biological environments
play a key role in determining their electronic absorption and relaxation processes, which …

Solute–solvent interactions are proxies for understanding how the electronic density of a
chromophore interacts with the environment in a more exhaustive way. The subtle balance …

First-principles modeling of nonlinear optical spectra in the condensed phase is highly
challenging because both environment and vibronic interactions can play a large role in …

Theoretical spectroscopy plays a crucial role in understanding the properties of the materials
and molecules. One of the most promising methods for computing optical spectra of …

The environment surrounding a chromophore can dramatically affect the energy absorption
and relaxation process, as manifested in optical spectra. Simulations of nonlinear optical …

Accurately simulating the linear and nonlinear electronic spectra of condensed phase
systems and accounting for all physical phenomena contributing to spectral line shapes …

In this contribution, we have attempted to solve the challenges in theoretically predicting the
photophysical properties of 3-hydroxyisonicotinealdehyde in different pH media. Our …

Numerous research endeavors have focused on the near-infrared (NIR) absorption
properties and applications of polymethine dyes. Herein, we synthesize two heptamethine …