Crystals are a state of matter characterized by periodic order. Yet, crystalline materials can
harbour disorder in many guises, such as non-repeating variations in composition, atom …

The state-of-the-art for Monte Carlo (MC) simulations of biomacromolecules is reviewed.
Available methodologies for sampling conformational equilibria and associations of …

Molecular representation learning has attracted much attention recently. A molecule can be
viewed as a 2D graph with nodes/atoms connected by edges/bonds, and can also be …

Quaternion neural networks have recently received an increasing interest due to noticeable
improvements over real-valued neural networks on real world tasks such as image, speech …

A procedure for a detailed analysis of excited states in systems of interacting chromophores
is proposed. By considering the one-electron transition density matrix, a wealth of …

The quaternion least mean square (QLMS) algorithm is introduced for adaptive filtering of
three-and four-dimensional processes, such as those observed in atmospheric modeling …

We study the global asymptotic stability problem with respect to the fractional-order
quaternion-valued bidirectional associative memory neural network (FQVBAMNN) models in …

ShaEP is a tool for rigid-body superimposition and similarity evaluation of ligand-sized
molecules. Molecular overlay methods traditionally work on either substructures, molecular …

Pressure-driven water flow through carbon nanotubes (CNTs) is examined using molecular
dynamics simulation. The results are compared to reported experimental flow rate …

The thermal conductivities of empty and water-filled single-walled carbon nanotubes (CNTs)
with diameters between 0.83 and 1.36 nm and lengths ranging from 200 to 1400 nm are …