In late August, hundreds of chemists gathered on the eastern edge of Europe, some sipping raki while looking over the Bosporus Strait to the Asian continent. More than 900 people attended the 19th International Symposium on Medicinal Chemistry in Istanbul from August 29 to September 2, 2006, hosted by the European Federation for Medicinal Chemistry (EFMC) and the Turkish Association of Pharmace...

A large portfolio of chemicals and products is needed to meet the wide range of performance requirements of the oil and gas industry. The oil and gas industry is under increased scrutiny from regulators, environmental groups, the public, and other stakeholders for use of their chemicals. In response, industry is increasingly incorporating “greener” products and practices but is struggling to de...

Perkin-Elmer defines the term ’computer-aided chemistry’ as the application of a computer, of any size, to the solution of an analytical chemistry problem. More specifically, the computer is a tool which is applied to tasks of either a tedious, repetitive, or very complex nature so that the analytical chemist is freed to apply his reasoning power. This paper was prepared for a session on ’Solvi...

Rotational spectroscopy is known to be a technique that is widely used to infer information on molecular structure and dynamics. In the last few decades, its role in the field of atmospheric and astrophysical investigations has rapidly grown. However, several are the challenging aspects in rotational spectroscopy, since the detection and analysis of spectra as well as interpretation of obtained...

We describe in detail our high-performance density matrix renormalization group (DMRG) algorithm for solving the electronic Schrodinger equation. We illustrate the linear scalability of our algorithm with calculations on up to 64 processors. The use of massively parallel machines in conjunction with our algorithm considerably extends the range of applicability of the DMRG in quantum chemistry.