In this introductory review, we give an overview of the computational chemistry methods
commonly used in the field of metal–organic frameworks (MOFs), to describe or predict the …

Due to their chemical and structural diversity, nanoporous materials can be used in a wide
variety of applications, including fluid separation, gas storage, heterogeneous catalysis …

We report on the implementation of a tool for the analysis of second-order elastic stiffness
tensors, provided with both an open-source Python module and a standalone online …

Single-phase solid-solution refractory high-entropy alloys (HEAs) show remarkable
mechanical properties, such as their high yield strength and substantial softening resistance …

Lithium-ion battery cathode materials have relied on cationic redox reactions until the recent
discovery of anionic redox activity in Li-rich layered compounds which enables capacities as …

This article describes a web-based tool (PASCal; principal axis strain calculator;
http://pascal. chem. ox. ac. uk) designed to simplify the determination of principal coefficients …

Stiffness usually increases with the lattice-distortion-induced strain, as observed in many
nanostructures. Partly due to the size differences in the component elements, severe lattice …

The mechanical properties of crystalline materials are crucial knowledge for their screening,
design, and exploitation. Density functional theory (DFT), remains one of the most effective …

Abstract The MechElastic Python package evaluates the mechanical and elastic properties
of bulk and 2D materials using the elastic coefficient matrix (C ij) obtained from any ab-initio …

This research will develop a new set of mechanical metamaterials with simultaneous ideal
elastic isotropy and extreme negative Poisson's ratio through a topology optimization …