Accuracy and interpretability: The devil and the holy grail. New routes across old boundaries in computational spectroscopy
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 …
the field of molecular spectroscopy. On the computational side, ongoing developments of …
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 …
Polarizable embedding QM/MM: the future gold standard for complex (bio) systems?
Nowadays, hybrid QM/MM approaches are widely used to study (supra) molecular systems
embedded in complex biological matrices. However, in their common formulation, mutual …
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
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 …
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 …
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
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 …
considered when building a reliable approach to describe absorption properties of solvated …
Calculating photoabsorption cross-sections for atmospheric volatile organic compounds
Characterizing the photochemical reactivity of transient volatile organic compounds (VOCs)
in our atmosphere begins with a proper understanding of their abilities to absorb sunlight …
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
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 …
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 …
Deep learning for optoelectronic properties of organic semiconductors
Atomistic modeling of the optoelectronic properties of organic semiconductors (OSCs)
requires a large number of excited-state electronic-structure calculations, a computationally …
requires a large number of excited-state electronic-structure calculations, a computationally …