Modern technology has enabled the isolation of nanocellulose from plant-based fibers, and
the current trend focuses on utilizing nanocellulose in a broad range of sustainable …

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

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 …

There is increasing experimental and computational evidence that cellulose microfibrils can
exist in a stable twisted form. In this study, atomistic molecular dynamics (MD) simulations …

Analysis and systematization of accumulated data on carbohydrate structural diversity is a
subject of great interest for structural glycobiology. Despite being a challenging task …

The observation of twisted microfibrils in cellulose Iβ both in imaging and in molecular
simulations has been reported and studied for years. This article reports a computational …

A subsystem analysis is derived incorporating interfragment interactions into the fragment
properties, such as energies or charges. The relative stabilities of three alanine isomers, the …

We present a hybrid MPI-OpenMP implementation of Linear-Scaling Density Functional
Theory within the ONETEP code. We illustrate its performance on a range of high …

The quantitative analysis of molecular density matrices in terms of oriented quasi-atomic
orbitals (QUAOs) is shown to yield detailed conceptual insight into the dissociation of …

We developed the energy and its analytic gradient for the self-consistent-charge density-
functional tight-binding method with the third-order expansion (DFTB3) combined with the …