Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy

C Puzzarini, J Bloino, N Tasinato, V Barone - Chemical reviews, 2019 - ACS Publications
The past decade has witnessed an increasing interaction between experiment and theory in
the field of molecular spectroscopy. On the computational side, ongoing developments of …

Vibronic and environmental effects in simulations of optical spectroscopy

TJ Zuehlsdorff, SV Shedge, SY Lu… - Annual Review of …, 2021 - annualreviews.org
Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …

Polarizable embedding QM/MM: the future gold standard for complex (bio) systems?

M Bondanza, M Nottoli, L Cupellini… - Physical Chemistry …, 2020 - pubs.rsc.org
Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …

Ultrahigh electro-optic coefficients, high index of refraction, and long-term stability from Diels–Alder cross-linkable binary molecular glasses

H Xu, F Liu, DL Elder, LE Johnson… - Chemistry of …, 2020 - ACS Publications
The development of organic electro-optic (EO) materials that concurrently possess a high
electro-optic coefficient (r 33), high index of refraction, and long-term or high-temperature …

Adiabatic-molecular dynamics generalized vertical hessian approach: a mixed quantum classical method to compute electronic spectra of flexible molecules in the …

J Cerezo, D Aranda, FJ Avila Ferrer… - Journal of Chemical …, 2019 - ACS Publications
We present a general mixed quantum classical method that couples classical molecular
dynamics (MD) and vibronic models to compute the shape of electronic spectra of flexible …

Multiple facets of modeling electronic absorption spectra of systems in solution

S Gómez, T Giovannini, C Cappelli - ACS Physical Chemistry Au, 2022 - ACS Publications
In this Perspective, we outline the essential physicochemical aspects that need to be
considered when building a reliable approach to describe absorption properties of solvated …

Calculating photoabsorption cross-sections for atmospheric volatile organic compounds

A Prlj, E Marsili, L Hutton, D Hollas… - ACS Earth and Space …, 2021 - ACS Publications
Characterizing the photochemical reactivity of transient volatile organic compounds (VOCs)
in our atmosphere begins with a proper understanding of their abilities to absorb sunlight …

[HTML][HTML] Optical spectra in the condensed phase: Capturing anharmonic and vibronic features using dynamic and static approaches

TJ Zuehlsdorff, A Montoya-Castillo, JA Napoli… - The Journal of …, 2019 - pubs.aip.org
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 …

Unraveling the contributions to the spectral shape of flexible dyes in solution: Insights on the absorption spectrum of an oxyluciferin analogue

J Cerezo, C García-Iriepa, F Santoro… - Physical Chemistry …, 2023 - pubs.rsc.org
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 …

Deep learning for optoelectronic properties of organic semiconductors

C Lu, Q Liu, Q Sun, CY Hsieh, S Zhang… - The Journal of …, 2020 - ACS Publications
Atomistic modeling of the optoelectronic properties of organic semiconductors (OSCs)
requires a large number of excited-state electronic-structure calculations, a computationally …