Photodynamics in Complex Environments: Ab Initio Multiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics

AM Virshup, C Punwong, TV Pogorelov… - The Journal of …, 2009 - ACS Publications
Our picture of reactions on electronically excited states has evolved considerably in recent
years, due to advances in our understanding of points of degeneracy between different …

Absorption spectrum of the green fluorescent protein chromophore: a difficult case for ab initio methods?

C Filippi, M Zaccheddu, F Buda - Journal of Chemical Theory and …, 2009 - ACS Publications
We perform a thorough comparative investigation of the excitation energies of the anionic
and neutral forms of the green fluorescent protein (GFP) chromophore in the gas phase …

[HTML][HTML] Combining the ensemble and Franck-Condon approaches for calculating spectral shapes of molecules in solution

TJ Zuehlsdorff, CM Isborn - The Journal of chemical physics, 2018 - pubs.aip.org
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 …

Potential energy landscape of the electronic states of the GFP chromophore in different protonation forms: Electronic transition energies and conical intersections

IV Polyakov, BL Grigorenko… - Journal of Chemical …, 2010 - ACS Publications
We present the results of quantum chemical calculations of the transition energies and
conical intersection points for the two lowest singlet electronic states of the green fluorescent …

Modeling the excited states of biological chromophores within many-body green's function theory

Y Ma, M Rohlfing, C Molteni - Journal of Chemical Theory and …, 2010 - ACS Publications
First-principle many-body Green's function theory (MBGFT) has been successfully used to
describe electronic excitations in many materials, from bulk crystals to nanoparticles. Here …

Activation and tuning of green fluorescent protein chromophore emission by alkyl substituent-mediated crystal packing

J Dong, KM Solntsev, LM Tolbert - Journal of the American …, 2009 - ACS Publications
O-Alkyl synthetic analogues of the green fluorescent protein chromophore are
nonfluorescent in solution but demonstrate a bright emission in the crystalline state. Three …

A combined quantum mechanics/molecular mechanics study of the one-and two-photon absorption in the green fluorescent protein

AH Steindal, JMH Olsen, K Ruud, L Frediani… - Physical Chemistry …, 2012 - pubs.rsc.org
We present for the first time a QM/MM study of the one-and two-photon absorption spectra of
the GFP chromophore embedded in the full protein environment described by an advanced …

Linear dichroism spectroscopy of gas phase biological molecules embedded in superfluid helium droplets

W Kong, L Pei, J Zhang - International Reviews in Physical …, 2009 - Taylor & Francis
This article presents the current status of gas phase linear dichroism (LD) spectroscopy,
including the theoretical background, the experimental technique, and a few examples in the …

Cryogenic ion spectroscopy of the green fluorescent protein chromophore in vacuo

W Zagorec-Marks, MM Foreman… - The Journal of …, 2019 - ACS Publications
We present the spectrum of the S1← S0 transition of an anionic model for the chromophore
of the green fluorescent protein in vacuo at cryogenic temperatures, showing previously …

The influence of electronic polarization on nonlinear optical spectroscopy

SY Lu, TJ Zuehlsdorff, H Hong, VP Aguirre… - The Journal of …, 2021 - ACS Publications
The environment surrounding a chromophore can dramatically affect the energy absorption
and relaxation process, as manifested in optical spectra. Simulations of nonlinear optical …