Since the seminal works on the application of density functional theory and the
computational hydrogen electrode to electrochemical CO2 reduction (eCO2R) and …

Molecular dynamics (MD) has evolved into a ubiquitous, versatile and powerful
computational method for fundamental research in science branches such as biology …

Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …

Depolymerization is a promising strategy for recycling waste plastic into constituent
monomers for subsequent repolymerization. However, many commodity plastics cannot be …

Nanostructured birnessite exhibits high specific capacitance and nearly ideal capacitive
behaviour in aqueous electrolytes, rendering it an important electrode material for low-cost …

QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by
professional software engineers in collaboration with academic researchers. While different …

The age of cognitive computing and artificial intelligence (AI) is just dawning. Inspired by its
successes and promises, several AI ecosystems are blossoming, many of them within the …

The semiempirical tight-binding based quantum chemistry method GFN2-xTB is used in the
framework of meta-dynamics (MTD) to globally explore chemical compound, conformer, and …

γ-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as
graphene uniformly expanded through the insertion of two-carbon acetylenic units between …

Calculations of the impact of friction and wear on energy consumption, economic
expenditure, and CO 2 emissions are presented on a global scale. This impact study covers …