Molecular modeling and the violation of linear scaling principles
- Conference date: 29 September–4 October 2009
- Location: Rhodes, Greece
Most molecular modeling methods involve some simplifying assumptions which are often based on certain molecular properties where linear scaling features with molecular size are assumed. In this study we show that at least one contribution to the inherent inaccuracies of most molecular modeling methods is due to the inevitable violation of the principle of linear scaling. This violation can be interpreted both classically and quantum mechanically. Whereas some of the popular molecular modeling approaches use only classical or semi-classical analogies and do not directly rely on any quantum chemical treatment, nevertheless, the inherent violation of linear scaling principles equally apply to those methods as well.
MOST READ THIS MONTH
MOST CITED THIS MONTH
Article metrics loading...