Essential Computational Modeling in Chemistry

Essential Computational Modeling in Chemistry. Presentation of the Computational Modeling in Chemistry Vol. 10 (2005).

Computational Modeling is in the field of crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. Sophisticated mathematical models are undergoing complex and extensive computer simulations are on the rise. Numerical Analysis and scientific software have validation models. This is a guide providing quick reference to them. By demonstrating molecular computational methods. The numerical analysis needed to perform rigorously the base of computations.

Various viewpoints of methods and applications. Numerical analysis and open problems is useful for experimentation; Most commonly used models and techniques for the molecular case is ever

1. The modeling and simulation of the liquid phase;

2. Computational approaches of relativistic models in quantum chemistry;

3. Quantum Monte Carlo methods for the solution of Schrödinger equation for molecular systems;

4. Finite difference methods for ab initio electronic structure and quantum transport calculations of nanostructures;

5. Simulating chemical reactions in complex systems;

6. Biomolecular conformations can be identified as metastable sets of molecular dynamics;

7. Numerical methods for molecular time-dependent schrödinger equations - bridging the perturbative to nonperturbative regime;

8. Control of quantum dynamics: Concepts, procedures and future prospects;