QMVIEW: As a Supramolecular Visualization Tool

Abstract

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