Highlights•Adsorption-energy scaling relations may limit the efficiency of
electrocatalysts.•For O 2 evolution/reduction,* OOH vs* OH scaling is believed to cause …

We present LCBOPII, an improvement of the long-range carbon bond-order potential
(LCBOP) by Los and Fasolino [Phys. Rev. B 68, 024107 (2003)]. LCBOPII contains a …

We have tested the performance of three frequently used density functionals LDA, LDAB,
and LDABLYP in a study of the intermolecular interactions of benzene. Molecular …

Acid–base chemistry of clay minerals is central to their interfacial properties, but up to now a
quantitative understanding on the surface acidity is still lacking. In this study, with first …

We located the melting line of the Yukawa system by determining the free energy of both
fluid and solid phases by computer simulations. At the high densities the fluid freezes into a …

Pre-employment examination is considered to be an important practice and is commonly
performed in several countries within the European Union. The benefits of medical …

We report a computer‐simulation study of a simple model for a colloid dispersed in a
polymer solution. The simulations were performed using a computational scheme that …

We report the first computational study of a fully atomistic model of the ruthenium-catalyzed
transfer hydrogenation of formaldehyde and the reverse reaction in an explicit methanol …

We determined the phase diagram involving diamond, graphite, and liquid carbon using a
recently developed semiempirical potential. Using accurate free-energy calculations, we …

The role of water in the methanol-to-olefins (MTO) process over H-SAPO-34 has been
elucidated by a combined theoretical and experimental approach, encompassing advanced …