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

1.1 Objectives A major objective of theoretical and computational chemistry is the calculation
of the energy and properties of molecules, so that chemical reactivity and material properties …

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

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

We developed the world's first web-based public database for the storage, management,
and sharing of fragment molecular orbital (FMO) calculation data sets describing the …

Here, we have constructed neural network-based models that predict atomic partial charges
with high accuracy at low computational cost. The models were trained using high-quality …

We have attempted to use machine learning to streamline the calculation of non-empirical
parameters for use in dissipative particle dynamics simulations. We replaced the calculation …

Energy decomposition analysis is one of the most attractive features of fragment molecular
orbital (FMO) calculations from the point of view of practical applications. Here we report …

We analyzed the accuracy of the fragment molecular orbital method using various
representations of the embedding potential and extended its applicability to large basis sets …

In this study, an ab initio fragment molecular orbital (FMO) methodology was developed to
evaluate the solvent effects on electrostatic interactions, which make a significant …