Vibronic and environmental effects in simulations of optical spectroscopy
Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …
optical spectra, but combining these effects remains computationally challenging. We outline …
FCclasses3: Vibrationally‐resolved spectra simulated at the edge of the harmonic approximation
We introduce FCclasses3, a code to carry out vibronic simulations of electronic spectra and
nonradiative rates, based on the harmonic approximation. Key new features are …
nonradiative rates, based on the harmonic approximation. Key new features are …
The development and applications of multidimensional biomolecular spectroscopy illustrated by photosynthetic light harvesting
GR Fleming, GD Scholes - Quarterly Reviews of Biophysics, 2024 - cambridge.org
The parallel and synergistic developments of atomic resolution structural information, new
spectroscopic methods, their underpinning formalism, and the application of sophisticated …
spectroscopic methods, their underpinning formalism, and the application of sophisticated …
Mapping electronic decoherence pathways in molecules
Establishing the fundamental chemical principles that govern molecular electronic quantum
decoherence has remained an outstanding challenge. Fundamental questions such as how …
decoherence has remained an outstanding challenge. Fundamental questions such as how …
Finite-temperature, anharmonicity, and Duschinsky effects on the two-dimensional electronic spectra from ab initio thermo-field Gaussian wavepacket dynamics
T Begušić, J Vaníček - The journal of physical chemistry letters, 2021 - ACS Publications
Accurate description of finite-temperature vibrational dynamics is indispensable in the
computation of two-dimensional electronic spectra. Such simulations are often based on the …
computation of two-dimensional electronic spectra. Such simulations are often based on the …
Cost-effective simulations of vibrationally-resolved absorption spectra of fluorophores with machine-learning-based inhomogeneous broadening
EF Petrusevich, MHE Bousquet… - Journal of Chemical …, 2023 - ACS Publications
The results of electronic and vibrational structure simulations are an invaluable support for
interpreting experimental absorption/emission spectra, which stimulates the development of …
interpreting experimental absorption/emission spectra, which stimulates the development of …
[HTML][HTML] Influence of non-adiabatic effects on linear absorption spectra in the condensed phase: Methylene blue
Modeling linear absorption spectra of solvated chromophores is highly challenging as
contributions are present both from coupling of the electronic states to nuclear vibrations and …
contributions are present both from coupling of the electronic states to nuclear vibrations and …
Nonlinear molecular electronic spectroscopy via mctdh quantum dynamics: From exact to approximate expressions
We present an accurate and efficient approach to computing the linear and nonlinear optical
spectroscopy of a closed quantum system subject to impulsive interactions with an incident …
spectroscopy of a closed quantum system subject to impulsive interactions with an incident …
[HTML][HTML] On-the-fly ab initio semiclassical evaluation of third-order response functions for two-dimensional electronic spectroscopy
Ab initio computation of two-dimensional electronic spectra is an expanding field, whose
goal is improving upon simple, few-dimensional models often employed to explain …
goal is improving upon simple, few-dimensional models often employed to explain …
Unraveling the contributions to the spectral shape of flexible dyes in solution: Insights on the absorption spectrum of an oxyluciferin analogue
We present a computational investigation of the absorption spectrum in water of 5, 5-
spirocyclopropyl-oxyluciferin (5, 5-CprOxyLH), an analogue of the emitter compound …
spirocyclopropyl-oxyluciferin (5, 5-CprOxyLH), an analogue of the emitter compound …