Cornell Theory Center

D. Hohl, Density Functional Theory Workshop, Cornell Theory Center, 1992. 

I thank M. Nio, J. Zollweg, R. Sinkovits, R. Leary, T. Tannenbaum, and J. Ballard for assistance in various phases of computation. The bulk of computation has been carried out on the IBM SP2 and SP3 computers at San Diego Supercomputer Center, IBM SP2 at the Center for Parallel Computing (University of Michigan), and the Condor system at the University of Wisconsin, which are made available by the computing award of the National Resource Allocation Committee. Some part of work has been carried out on the IBM SP2 at Cornell Theory Center. This work is supported in part by the U. S. National Science Foundation. 

We thank the National Science Foundation (grant no. CTS-9896195) for their support of this work and for the Mctacentcr grant (no. MCA93S01 IP) and NRAC allocation (no. MCA93S011) which made these calculations possible, and the staffs of the Cornell Theory Center and the San Diego Supercomputer Center for their general assistance. 

This material is based upon work supported by the U.S. National Science Foundation (grant CBT-8708734). Supercomputer time was provided by the Pittsburgh Supercomputing Center. Additional computational recourses were provided by the Cornell Theory Center. 

We would like to thank the NIH (GM-29072) for their generous support of this research. The Pittsburgh Supercomputer Center and The Cornell Theory Center through a MetaCenter grant are acknowledged for generous allocations of computer time. 

Cornell Theory Center and Laboratory of Atomic and Solid State Physics Cornell University, Ithaca, NY 14853... 

Acknowledgments We gratefully acknowledge the financial support of the National Institutes of Health, the National Science Foundation, the National Sciences and Engineering Council (Canada) and IBM. The majority of the computations were conducted using the resources of the Cornell Theory Center, which receives major funding from the National Science Foundation and IBM Corp, with additional support from the New York State Science and Technology Foundation and members of the Corporate Research Institute. 

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The Characterization and Properties of Small Metal Particles. Y. Takasu and A. M. Bradshaw, Surf. Defect. Prop. Solids p. 401 1978). 2. Cluster Model Theory. R. P. Messmer, in "The Nature of the Chemisorption Bond G. Ertl and T. Rhodin, eds. North-Holland Publ., Amsterdam, 1978. 3. Clusters and Surfaces. E. L. Muetterties, T. N. Rhodin, E. Band, C. F. Brucker, and W. R. Pretzer, Cornell National Science Center, Ithaca, New York, 1978. 4. Determination of the Properties of Single Atom and Multiple Atom Clusters. J. F. Hamilton, in "Chemical Experimentation Under Extreme Conditions (B. W. Rossiter, ed.) (Series, "Physical Methods of Organic Chemistry ), Wiley (Interscience), New York (1978). 

The Center for Nanophase Materials Sciences at Oak Ridge National Laboratory (http //www.cnms.ornl.gov/) will concentrate on synthesis, characterization, theory/ modeling/simulation, and design of nanoscale materials. The NSF also funds several related facilities, such as the Cornell Uni-... 

Sason Shaik received his Ph.D., with Nicholaos D. Epiotis, from the University of Washington. He spent a post doctoral year with Roald Hoffmann at Cornell. In 1980 he started his hrst academic position at Ben-Gurion University. In 1992 he moved to the Hebrew University, where he is currently the Director of the Lise Meitner Center for Computational Quantum Chemistry. His research interests are in the use of quantum chemistry, and in particular of valence bond theory, to develop paradigms which can pattern data and lead to the generation of new problems. He still recalls the strong sense of creativity while doing the research described in Ref. [5] of his chapter. He started his P450 research in 1998, and has been fascinated ever since ... 

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