Sökning: "Florian Múller-Plathe"

Hittade 1 avhandling innehållade orden Florian Múller-Plathe.

1. 1. Towards the understanding of molecular properties in condensed phases from computer simulations and quantum mechanical calculations : methodological investigation and applications to water and related systems

   Författare :Yaoquan Tu; Florian Múller-Plathe; Stockholms universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physical Chemistry; fysikalisk kemi;

   Sammanfattning : The present thesis summarizes some aspects in the studies of molecular properties by combining molecular dynamics computer simulations and quantum mechanical calculations. Applications to water and related system are overviewed. First, method of combined quantum mechanical and molecular mechanical (QM/MM) calculations is outlined. LÄS MER