Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …

Machine learning plays an important and growing role in molecular simulation. The newest
version of the OpenMM molecular dynamics toolkit introduces new features to support the …

We concisely review the main methodological approaches to model nonadiabatic dynamics
in isotropic solutions and their applications. Three general classes of models are identified …

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 …

Hydrogen bonding interactions with chromophores in chemical and biological environments
play a key role in determining their electronic absorption and relaxation processes, which …

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 …

In this work, we report a new methodology for nonadiabatic molecular dynamics calculations
within the extended tight-binding (xTB) framework. We demonstrate the applicability of the …

The results of electronic and vibrational structure simulations are an invaluable support for
interpreting experimental absorption/emission spectra, which stimulates the development of …

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 …

We have recently proposed a protocol for Quantum Dynamics (QD) calculations, which is
based on a parameterisation of Linear Vibronic Coupling (LVC) Hamiltonians with Time …