Research Grouping

The third important source for infonnation on modem Raman spectroscopy are the books cataloguing the proceedings of the International Conference on Raman Spectroscopy (ICORS) [37]. ICORS is held every two years at various international locations and feahires hundreds of contributions from leading research groups covering all areas of Raman spectroscopy. Although the published presentations are quite limited in lengdi, they each contain references to the more substantial works and collectively provide an excellent overview of current trends m Raman spectroscopy. A snapshot or brief sununary of the 1998 conference appears at the end of this chapter. 

Free-electron lasers have long enabled the generation of extremely intense, sub-picosecond TFlz pulses that have been used to characterize a wide variety of materials and ultrafast processes [43]. Due to their massive size and great expense, however, only a few research groups have been able to operate them. Other approaches to the generation of sub-picosecond TFlz pulses have therefore been sought, and one of the earliest and most successfid involved semiconducting materials. In a photoconductive semiconductor, carriers (for n-type material, electrons)... 

Poiian A, Loubeyre P and Boccara N (eds) 1989 Simple Molecular Systems at Very High Density (New York Pienum) Winter R and Jonas J (eds) 1993 High Pressure Chemistry, Biochemistry and Materials Science (Dordrecht Kiuwer) Proceedings of the annuai conference of the European High Pressure Research Group, the most recent of which is ... 

A likely exit path for the xenon was identified as follows. Different members of our research group placed the exit path in the same location and were able to control extraction of the xenon atom with the tug feature of the steered dynamics system without causing exaggerated perturbations of the structure. The exit path is located between the side chains of leucines 84 and 118 and of valine 87 the flexible side chain of lysine 83 lies just outside the exit and part of the time is an obstacle to a linear extraction (Fig. 1). 

The chapters in this Textbook have been written by different authors. In order to ensure somehow that the material is not too heterogeneous, we decided that these authors were largely to be members of our research group, so that intensive discussions between the authors could shaped the book in this way we have tried to balance the presentations, with cross-references binding the chapters together. 

Let us see how the approach works in practice. One of the first studies dedicated to the applications of GA with regard to this task was that by Rogers and Hopfinger [12]. However, the pioneering efforts are due to the Nijmegen chemo-metrics research group led by Buydens [13, 14). 

Two of the widely used programs for the generation of 3D structures are CONCORD and CORINA. CONCORD was developed by Pearlman and co-workers (17, 18] and is distributed by TRIPOS (19). The 3D-structure generator CORINA originates from Gasteiger s research group [20-23] and is available from Molecular Networks [24],... 

Several research groups have built models using theoretical desaiptors calculated only from the molecular structure. This approach has been proven to be particularly successful for the prediction of solubility without the need for descriptors of experimental data. Thus, it is also suitable for virtual data screening and library design. The descriptors include 2D (two-dimensional, or topological) descriptors, and 3D (three-dimensional, or geometric) descriptors, as well as electronic descriptors. 

Example Solvation can have a profound effect on the potential energy profile for a reaction. Jorgensen s research group provided important insights into the role of solvation. Consider the nucleophilic addition of the hydroxide anion to formaldehyde ... 

ZINDO/S is an INDO method paramcteri/ed to reproduce LV visible spectroscopic transitions when used with the singly excited Cl method. It w as developed in the research group of Michael Zerner of the Quantum fheory Project at the University of Florida. 

Note All of the force fields provided in HyperChem are built on new irn picm en tatiori s of foree fields developed by various com pii-tational chemistry research groups. How-ever, HyperChem improves on the original force fields and uses new code. 

The AMBER (Assisted Model Building and Energy Refin emeni) is based on a force field developed for protein and nucleic acid computations by members of the Peter Kollman research group at the... 

OPTS (Optim i/.ed Potentials for Liquid Simulations) is based on a force field developed by the research group of Bill Jorgensen now at Yale University and previously at Purdue University. Like AMBER, the OPLS force field is designed for calculations on proteins an d nucleic acids. It in troduces non bonded in leraclion parameters that have been carefully developed from extensive Monte Carlo liquid sim u lation s of small molecules. These n on-bonded interactions have been added to the bonding interactions of AMBER to produce a new force field that is expected to be better than AMBER at describing simulations w here the solvent isexplic-... 

The small research group that followed me to Cleveland included... 

The nitrile is described in a patent tChem. Abs.. 1955, 15963) the last stages were carried out by A. R. Battersby s research group at Cambridge. Chloromethylation is described in Tedder, Vol 2, p.213 and Norman P.372-3. 

Creating synthesis route prediction programs has been the work of a relatively small number of research groups in the world. There are nearly as many algorithms as there are researchers in the field. However, all these can be roughly classified into three categories. 

Although it had been reported several years ago by some research groups that allenes are produced in the reaction between certain propargylic halides and... 

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