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PAPERBACK price:$44.25 add to cart Rights & Permissions Free PDF Access Sign in to download PDF book and chapters Free Resources PDF SUMMARY Display this book on your site! Related Titles Beyond the Molecular Frontier:Challenges for Chemistry and Chemical Engineering Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology:Report of a Workshop Other Related Titles Information and Communications: Challenges for the Chemical Sciences in the 21st Century (2003) Board on Chemical Sciences and Technology (BCST) Citation Manager Export the bibliographic data for this book in your chosen format Web Search Builder Use this book's key terms to search within this book, across our collection, or across the Web. Skim This Chapter Skim this chapter and use this chapter's key terms to search within this book. Reference Finder Paste in your own text to find books that relate to your topic. Citation Manager . "Appendix H: Acronyms." Information and Communications: Challenges for the Chemical Sciences in the 21st Century. Washington, DC: The National Academies Press, 2003. Please select a format: Page 196   E-mail Share on facebook Facebook Share on delicious Delicious Share on stumbleupon Stumble Share on twitter Twitter More Sharing ServicesMore Page 196 Front Matter (R1-R10) Executive Summary (1-6) 1. Introduction: The Human Resource (7-11) 2. Accomplishments (12-20) 3. Opportunities, Challenges, and Needs (21-28) 4. Interfaces: Cooperation and Collaboration Across Disciplines (29-48) 5. Infrastructure: Capabilities and Goals (49-60) Appendix A: Statement of Task (61-63) Appendix B: Biographies of the Organizing Committee Members (64-66) Appendix C: Workshop Agenda (67-70) Appendix D: Workshop Presentations (71-176) Appendix E: Biographies of Workshop Speakers (177-181) Appendix F: Participants (182-184) Appendix G: Reports from Breakout Session Groups (185-195) Appendix H: Acronyms (196-198)

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OCR for page 196
H List of Acronyms ACS American Chemical Society ADME-Tox absorption, distribution, metabolism, excretion, and toxicity AFOSR Air Force Office of Scientific Research AFS Andrew File System AIChE American Institute of Chemical Engineers ASCI Advanced Simulation and Computing Program BOMD conventional Born-Oppenheimer molecular dynamics CBS complete basis set CCCBDB NIST Computational Chemistry Comparison and Benchmark Database CCSD coupled cluster theory with single and double excitations CCSD(T) CCSD with perturbative correction for triple excitations CI configuration interaction CMDE Collaborative Modeling-Data Environments CPMD Car-Parinello molecular dynamics DAK differential-algebraic equations DD direct dynamics DFT density functional theory ECEPP/3 Empirical Conformational Energy Program for Peptides EMSL Environmental Molecular Sciences Laboratory 196

OCR for page 197
APPENDIX H 197 GB generalized Born HE ILP IT G2 LD LDA LLNL MD MP2 MRI Integer Linear Programming information technology Gaussian-2 theory linkage disequilibrium local density approximation Lawrence Livermore National Laboratory molecular dynamics second order perturbation theory magnetic resonance imaging ordinary differential equations QM-MM quantum mechanics-molecular mechanics MEMS microelectromechanical systems NASA National Aeronautics and Space Administration NCREN North Carolina Research and Education Network NCSA National Center for Supercomputing Applications NFS Network File System NIH National Institutes of Health NIST National Institute of Standards and Technology NMR nuclear magnetic resonance NSEC National Science and Engineering Center NSF National Science Foundation PDB Protein Data Bank PDE partial differential equations PB Poisson-Boltzmann PD pattern discovery PETSc Portable, Extensible Toolkit for Scientific Computing PNNL Pacific Northwest National Laboratory PSC Pittsburgh Supercomputing Center PUNCH Purdue University Network Computing Hubs QCD Quantum ChromoDynamics QCDOC QCD on a chip

OCR for page 198
198 QM-MM QSAR QSPR SNP UNICORE VNMRF WTEC APPENDIX H quantum mecnanics-molecular mechanics quantitative structure-activity relationship quantitative structure-property relationship single nucleotide polymorphisms Uniform Interface to Computing Resources Virtual NMR Facility World Technology Evaluation Center, Inc.

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