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 …

The physical picture of the fragment molecular orbital (FMO) method is described on the
basis of a many‐body expansion with terms describing the polarization of isolated …

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

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 …

We develop the pair interaction energy decomposition analysis (PIEDA) in solution by
combining the fragment molecular orbital (FMO) method with the polarizable continuum …

Conspectus Three novel fragmentation methods that are available in the electronic structure
program GAMESS (general atomic and molecular electronic structure system) are discussed …

An efficient formulation of the fragment molecular orbital method is introduced based on
dividing the system into frozen and polarizable domains. The former is computed once …

Fragment molecular orbital molecular dynamics (FMO-MD) with periodic boundary
conditions is performed on liquid water using the analytic energy gradient, the electrostatic …