Computational Studies

From Molecules to Materials

af Ambrish Kumar Srivastava

The book covers a diverse range of topics based on computational studies including modeling and simulations based on quantum chemical studies and molecular dynamics (MD) simulations. It contains quantum chemical studies on several molecules including biologically relevant molecules and liquid crystals and various aspects of super atomic clusters including super alkalis and super halogens. It gives an overview of MD simulations and their applications on biomolecular systems such as HIV-1 protease... (Læs mere)