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This work analyses the mechanical behaviour and dynamic intergranular fracture of polycrystalline materials, combining the mesoscale to consider the heterogeneities and anisotropy of the elastic

Composite materials are usually treated as homogeneous when carrying out structural design. However, failure in these materials often originated at their heterogeneous microstructure or constituents;

Bone health conditions are treated with prosthesis and implant fixations. Despite being there to assist the patient, the difference between the elastic properties of these

This work presents the use of an explicit-form Green’s function for 3D general anisotropy in conjunction with the dual reciprocity boundary element method and the

In this paper, a multiscale dynamic transition is analyzed for metallic materials. The boundary element method(BEM) is used in order to model macro and micro

The method referred to as G3(MP2)//B3-SBK corresponds to an upgrade of the combination of the G3(MP2)//B3 theory with a compact effective pseudopotential (CEP), originally referred

The G3(MP2)-CEP and G3(MP2) theories are applied to analyze the energetic tendency of six Diels-Alder reactions. Different energetic data were analyzed in this paper calculated

The B3LYP functional was re-optimized using partially composite methods for the calculation of standard enthalpies of formation. Two initial methods (B3LYP-MCM1 and B3LYP-MCM2) differing in

The sheer amount of computing resources required to run modern cloud workloads has put a lot of pressure on the design of power efficient cluster

A new computational framework to analyse the microscale dynamic behaviour of three-dimensionalpolycrystalline materials with different lattice structures is presented. The absence of analytical solutionsfor these

This work presents the analysis of three-dimensional polycrystals in the microscale with different latticestructures, hexagonal closed package (HCP) and face centered cubic (FCC). In these

Using molecular dynamics simulations, we compute the elastic constants of ice I h for a set of 8 frequently used semi-empirical potentials for water, namely,