QMVIEW: As a Supramolecular Visualization Tool

摘要: Utilization of computationally derived chemical and physical properties, in conjunction with experiments, has vastly enhanced the understanding properties technologically important structures. The application computational techniques applied on atomic scale such as a) determination reaction mechanisms, b) study details molecular forces their role structure determination, c) calculation detailed potential energy surfaces dynamics for processes have led to advancements areas materials chemistry, electronics, environmental medicinal chemistry. ultimate goal these calculations is creation ‘designer’ molecules that perform certain tasks within complex chains cycles. Because requirements types systems must display a special uniqueness action or efficiency response, designer typically meet strict criteria specific structural tolerances. resulting degree complexity blueprints increases at rate only manageable by advanced high performance computing methods, massive parallelization, ultrafast vectorization, well networked communications data transfers.