Chemiluminescence (CL) utilizing chemiexcitation for energy transformation is one of the
most highly sensitive and useful analytical techniques. The chemiexcitation is a chemical …

Fragmentation and embedding schemes are of great importance when applying quantum-
chemical calculations to more complex and attractive targets. The divide-and-conquer (DC) …

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 local excitation approximation (LEA), a method for the calculation of electronic
excitations localized in a specific region of a molecule, has been modified with new …

Fast parameterized methods such as density-functional tight-binding (DFTB) facilitate
realistic calculations of large molecular systems, which can be accelerated by the fragment …

High-order charge transfer is incorporated into the fragment molecular orbital (FMO) method
using a charge transfer state with fractional charges. This state is used for a partition …

Herein, we present a new method to efficiently calculate electronically excited states in large
molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine …

Vibrational energies are partitioned into the contributions of molecular parts called
segments, for instance, residues in proteins. The fragment molecular orbital method is used …

Nonradiative relaxation of excited molecules is central to many crucial issues in
photochemistry. Condensed phases are typical contexts in which such problems are …

In this work, we provide a realistic description of the tautomers of [2, 2′-bipyridyl]-3, 3′-diol
(BPOH2) and their relative populations in water solution, eventually validating the …