Cluster Chemistry

Commodity Cluster Computing for Computational Chemistry

Access to high-performance computing power remains crucial for many computational chemistry problems. Unfortunately, traditional supercomputers or cluster computing solutions from commercial vendors remain very expensive, even for entry level configurations, and are therefore often beyond the reach of many small to medium-sized research groups and universities. Clusters of networked commodity c...

Coupled Cluster methods in quantum chemistry

Theoretical aspects of metal cluster chemistry

During the last twenty years the Polyhedral Skeletal Electron Pair Theory and the isolobal analogy have provided a theoretical basis for the rapid experimental developments, which have occurred in metal cluster chemistry. These theoretical principles have been underpinned by m.o. calculations on specific molecules and more generally by the Tensor Surface Harmonic Theory. This paper will review ...

Hydrogenase cluster biosynthesis: organometallic chemistry nature's way.

It has been over a decade now since it was revealed that the metal containing active sites of hydrogenases possess carbonyl and cyanide ligands bound to iron. The presence of these ligands in hydrogenases came as a surprise and to-date these ligands have not been observed to be associated with any other enzymatic metallocenter. The elucidation of the structures of these unique metalloenzymes an...

CLUSTER ALGEBRAS AND CLUSTER CATEGORIES

These are notes from introductory survey lectures given at the Institute for Studies in Theoretical Physics and Mathematics (IPM), Teheran, in 2008 and 2010. We present the definition and the fundamental properties of Fomin-Zelevinsky’s cluster algebras. Then, we introduce quiver representations and show how they can be used to construct cluster variables, which are the canonical generator...