Computational science, progress

Chemistry, like other sciences, progresses through the use of models. Models are the means by which we attempt to understand nature. In this book, we are primarily concerned with models of complex systems, those systems whose behaviors result from the many interactions of a large number of ingredients. In this context, two powerful approaches have been developed in recent years for chemical investigations molecular dynamics and Monte Carlo calculations [4-7]. Both techniques have been made possible by the development of extremely powerful, modern, high-speed computers. 

Photoluminescence spectroscopy is a well-established technique and a very powerful analytical method, which has proven its advantages in chemical sensing. Due to its high sensitivity and reliability it can provide fast and precise information about recognition by variations in the optical signal. Additionally, progress in materials technology as well as advances in microelectronics and computer science have... 

As material science progresses, the size and complexity of the created structures increase. The pursuit of analytical solutions for LELS of these objects becomes very cumbersome and the future could well be in numerical solutions. The Boundary Element Method (BEM) has recently [37] been proven successful in calculating relativistic spectra of any-shape objects. Although anisotropic dielectric functions are not yet implemented, the LELS region, thanks to these new computing tools, should grow in use in a very near future. Indeed, the spectra are material-shape dependent which should be seen, not as a drawback, but as a very valuable piece of additional information. 

Both in the pharmaceutical industry and software companies specialized in computer-aided molecular design the demand for experts in the field interfacing medicinal chemistry and computer sciences will increase within the next decade. There is no doubt that we will experience an exciting period of substantial progress in pharmacophore-based VS technologies in the near future. 

Metabolic pathways have been illustrated using simple diagrams since before the human genome project and related bioinformatics projects had begun. With the involvement of computer science techniques, however, systematic approaches to modeling metabolic pathways have progressed quickly, with various aims that range from metabolite analyses to pathway prediction and reconstruction (1-3). Systems analysis has come to incorporate... 

In the past decades, great progress has been made in various fields related to molecular sieves and porous materials, such as synthesis and catalysis, structural chemistry, adsorption and diffusion, characterization, and porous composite chemistry. In particular, the overlap of molecular sieve science with other related sciences, including physics, mathematics, computer science, materials science, and biology, has promoted the in-depth development of the chemistry of molecular sieves and porous materials. 

The unprecedented progress in computer technology and in computer science has had a tremendous impact on computational molecular physics and chemistry. Methods, algorithms, and software for performing molecular structure calculations have been developed to predict molecular properties and processes with high accuracy [1-3]. Notably, almost all these methods are applicable only for the isolated molecules thus corresponding to the gas phase at low pressure and temperature. Most chemical processes, in particular biochemical reactions in vivo and in vitro, and industrial processes of great impact take place, however, in condensed (liquid) phase. 

In his own research, Del Re belongs firmly to the old school he is a strenuous defender of the interpretive role that theory should have in chemistry, an attitude that is particularly appreciated by those of us who (growing up in the computer age) have sometimes been tempted to identify progress in quantum chemistry with progress in computer science. 

S. Fabris, S. Gironcoli, and S. Baroniinvited, INTERNATIONAL WORKSHOP ON COMPUTATIONAL PHYSICS AND MATERULS SCIENCE Progress in Ab Initio Computational Methods for Condensed Matter 8-10 January 2004, Chateau de Gif sur Yvette (France). 

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