▪ Abstract Nonadiabatic effects play an important role in many areas of physics and
chemistry. The coupling between electrons and nuclei may, for example, lead to the …

In this article, we review state-of-the-art methods for computing vibrational energies of
polyatomic molecules using quantum mechanical, variationally-based approaches. We …

Knowing the underlying photophysics of thermally activated delayed fluorescence (TADF)
allows proper design of high efficiency organic light-emitting diodes. We have proposed a …

Factors influencing the rate of reverse intersystem crossing (krISC) in thermally activated
delayed fluorescence (TADF) emitters are critical for improving the efficiency and …

Regio-and conformational isomerization are fundamental in chemistry, with profound effects
upon physical properties, however their role in excited state properties is less developed …

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

A multilayer (ML) formulation of the multiconfiguration time-dependent Hartree (MCTDH)
theory is presented. In this new approach, the single-particle (SP) functions in the original …

The first book dedicated to this new and powerful computational method begins with a
comprehensive description of MCTDH and its theoretical background. There then follows a …

The multilayer multiconfiguration time-dependent Hartree (ML-MCTDH) method is discussed
and a fully general implementation for any number of layers based on the recursive ML …

The multiconfigurational time-dependent Hartree (MCTDH) approach facilitates
multidimensional quantum dynamics calculations by representing the wavepacket in an …