Computational chemistry is a major tool for predicting molecular structure, probing intermolecular interactions, and understanding presently unmeasurable electronic properties. Modern computational programs and fast, cheap computers make it possible to consider computational chemistry to be a form of special experimentation or simulation, but at the molecular level. At UMass-Amherst, the Lahti group has substantial experience with molecular mechanics, semiempirical molecular orbital methods for conjugated molecules and polymers, ab initio post-Hartree-Fock and density functional methods. Various of our publications, and many of the pages on this WWW site, explicitly take advantage of the predictive capabilities of modern computational chemistry. Major areas of computational investigation that are important for us include the following:
- Prediction of spin density distributions in conjugated organic molecules
- Prediction and understanding of interaction between spin density sites in solid state organic molecules, in hopes of finding structure property relationships that govern magnetic properties
- Predicting structural and bonding properties of excited states of conjugated molecules
- Conformational analysis of organic polymers
- Modeling exchange interactions for coordination complexes of organic radical-ligands
- Modeling the role of hydrogen bonding in electronic solid state organic materials
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