Cellulose: from biocompatible to bioactive material

Table 2 Summary of the free-energy differences (∆F) between hexa, penta and tetraaquo-zinc complexes and associated barrier heights calculated from metadynamics using the GGA-PBE

Le puits de potentiel aux alentours de r = 1 donne une distance d’équilibre entre deux molécules du gaz à très basse température alors que la pente quasi-nulle en l’infini

The closest way to define a genidentity relation that could reflect how we talk about ideal macroscopic objects, like billiard balls, (if these objects were unaltered by

Based on the Lifshitz theory, it was highlighted that small nanoscopic corrugations, acting ef- fectively as an antireflective coating, dramatically affect the Lifshitz-van der

This lack of understanding is best exemplified by recent puzzling experimental observations, which include (i) ultra- long-range vdW interactions extending up to tens of nanome-

Since in our experiment the tip-suspended NTCDA, PTCDA and TTCDA molecules are not coplanar with the surface and hence their vertical extensions in z-direction are similar to

In contrast, on coinage metal surfaces the benzene molecule adsorbs almost flat (Fig. This qualitative difference in the equilibrium geometry between chemisorbed and physisorbed

As expected, functionals including vdW forces attract the atoms towards the surface (smaller value of the CTP). The PBE+D2 PES is the most attractive one and the PBE PES the least