Stabilizing and modulating color by copigmentation: Insights from theory and experiment
Natural anthocyanin pigments/dyes and phenolic copigments/co-dyes form noncovalent
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
complexes, which stabilize and modulate (in particular blue, violet, and red) colors in …
Modeling absorption spectra of molecules in solution
The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …
excited state geometry, dipole moment, excitation energy, and absorption spectrum …
Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: Using machine learning to establish the …
Hydrogen bonding interactions with chromophores in chemical and biological environments
play a key role in determining their electronic absorption and relaxation processes, which …
play a key role in determining their electronic absorption and relaxation processes, which …
[HTML][HTML] Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches
Simulating optical spectra in the condensed phase remains a challenge for theory due to the
need to capture spectral signatures arising from anharmonicity and dynamical effects, such …
need to capture spectral signatures arising from anharmonicity and dynamical effects, such …
[HTML][HTML] Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution
The correct treatment of vibronic effects is vital for the modeling of absorption spectra of
many solvated dyes. Vibronic spectra for small dyes in solution can be easily computed …
many solvated dyes. Vibronic spectra for small dyes in solution can be easily computed …
Modeling the absorption lineshape of embedded systems from molecular dynamics: A tutorial review
In this tutorial review, we focus on a multiscale method to compute the electronic absorption
line shape of molecular dyes embedded in a biological environment. To treat the coupling of …
line shape of molecular dyes embedded in a biological environment. To treat the coupling of …
Predicting solvatochromic shifts and colours of a solvated organic dye: The example of nile red
The solvatochromic shift, as well as the change in colour of the simple organic dye nile red,
is studied in two polar and two non-polar solvents in the context of large-scale time …
is studied in two polar and two non-polar solvents in the context of large-scale time …
Bathochromic Shift in the UV–visible absorption spectra of phenols at ice surfaces: insights from first-principles calculations
Some organic pollutants in snowpacks undergo faster photodegradation than in solution.
One possible explanation for such effect is that their UV–visible absorption spectra are …
One possible explanation for such effect is that their UV–visible absorption spectra are …
Beyond the Condon limit: Condensed phase optical spectra from atomistic simulations
While dark transitions made bright by molecular motions determine the optoelectronic
properties of many materials, simulating such non-Condon effects in condensed phase …
properties of many materials, simulating such non-Condon effects in condensed phase …
[HTML][HTML] Nonlinear spectroscopy in the condensed phase: The role of Duschinsky rotations and third order cumulant contributions
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 …
challenging because both environment and vibronic interactions can play a large role in …