Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

Recent developments in the fragment molecular orbital (FMO) method for theoretical
formulation, implementation, and application to nano and biomolecular systems are …

The fragment molecular orbital (FMO) method makes possible nearly linear scaling
calculations of large molecular systems, such as water clusters, proteins and DNA. In …

Following the brief review of the modern fragment-based methods and other approaches to
perform quantum-mechanical calculations of large systems, the theoretical development of …

Double-hybrid density functionals are based on a mixing of standard generalized gradient
approximations (GGAs) for exchange and correlation with Hartree-Fock (HF) exchange and …

Answering the need to facilitate quantum-chemical calculations of systems with thousands of
atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) …

Three exciting new methods that address the accurate prediction of processes and
properties of large molecular systems are discussed. The systematic fragmentation method …

The Z-vector equations are derived and implemented for solving the response term due to
the external electrostatic potentials, and the corresponding contribution is added to the …

The absorption properties of chromophores in biomolecular systems are subject to several
fine‐tuning mechanisms. Specific interactions with the surrounding protein environment …

Time-dependent density functional theory (TDDFT) was combined with the two-body
fragment molecular orbital method (FMO2). In this FMO2-TDDFT scheme, the system is …