Dr. David Dixon, Pacific Northwest National Laboratory
Abstract: The development of new theoretical methods, algorithms, and software which incorporates these advances on advanced high performance, parallel computer architectures is leading to new insights into the behavior of novel molecules and to the use of simulation methods to replace expensive experiments. These new hardware and software developments promise to revolutionize the size and types of chemical systems that can be treated. I will describe how these advances in computational chemistry can be used for predicting the molecular properties with a focus on thermodynamic properties, to high accuracy, often rivaling the most accurate experimental measurements. I will give examples from fluorine chemistry, ion-molecule chemistry including solvation effects, inorganic chemistry, and actinide chemistry.