Downloaded by 174.125.86.247 on March 6, 2018 | https://pubs.acs.org Publication Date: October 22, 1987 | doi: 10.1021/bk-1987-0353.ix001
Author Index Almlôf, Jan, 35 Bauschlicher, Charles W., Jr., 16 Bchrens, R., 376 Bennett, Mark J., 295 Berendsen, H. J. C , 106 Bitsanis, I., 257 Blake, James F., 200 Brooks, Bernard R., 123 Brown, Robert Α., 295 Cao, P.-L., 49 Catlow, C. R. Α., 69 Chou, S.-H., 49 Clementi, Ε., 69,146,237 Coltrin, Michael E., 334 Davidson, Marc G., 162 Davis, H. T., 257 Dégrevé, J., 376 Delley, B., 49 de Vlieg, J., 106 Dimitriou, P., 376 Dupuis, M., 69,146 Egberts, E., 106 Evans, Greg H., 334 Fotiadis, Dimitrios I., 353 Freeman, A . J., 49 Fu, C.-L., 49 Gilmer, George H., 218 Giovangigli, V., 404 Grabow, Marcia H., 218 Halicioglu, Timur, 16 Hirata, Fumio, 82
Hlavacek, V., 376 Jensen, Klavs F., 1,353 Jorgensen, William L., 200 Kee, Robert J., 334 Kevrekidis, Ioannis G., 284 Kim, Kwang, 82 LanghofT, Stephen R., 16 Levy, Ronald M., 82 Lie, G. C , 237 Luthi, Hans Peter, 35 Ludovice, Peter J., 162 Madura, JeflYy D., 200 McKenna, Donald R., 353 Moffat, Harry K., 353 Partridge, Harry, 16 Puszynski, J., 376 Ramprasad, N., 295 Schwenke, David W., 176 Sim, F., 69 Smooke, M. D., 404 Suter, Ulrich W., 162 Taylor, Peter R., 16 Tirrell, M V., 257 Truhlar, Donald G., 1,176 Valone, S., 376 van Gunsteren, W. F., 106 Vanderlick, T. K., 257 Villar,H.O., 146 Watts, J. D., 69 Wierschke, Scott D., 200 Wimmer, E., 49 Zhang, Peisen, 82
Affiliation Index A T & T Bell Laboratories, 218 Cray Research, Inc., 49 E L O R E T Institute, 16 Ecole Centrale des Arts et Manufactures, 404 IBM Corporation, 69,146,237 Los Alamos National Laboratory, 376 Massachusetts Institute of Technology, 162,295
National Aeronautics and Space Administration, 16 National Institutes of Health, 123 Northwestern University, 49 Princeton University, 284 Purdue University, 200 R C A Laboratories, 49 Rutgers University, 82 Sandia National Laboratories, 334
423
Jensen and Truhlar; Supercomputer Research in Chemistry and Chemical Engineering ACS Symposium Series; American Chemical Society: Washington, DC, 1987.
SUPERCOMPUTER
424 Stanford University, 16 State University of New York, 376 Université' Paris VI, 404 University College of London, 69
RESEARCH
University ofGroningen, 106 University of Houston, 200 University of Keele, 69 University of Minnesota, 1,35,176,257,353 Yale University, 404
Downloaded by 174.125.86.247 on March 6, 2018 | https://pubs.acs.org Publication Date: October 22, 1987 | doi: 10.1021/bk-1987-0353.ix001
Subject Index
Ab initio calculations addition of hydroxide ion to formaldehyde, 212 energy surfaces, 201-211 Adaptive continuation method, hydrogen-air flame, 417 Adaptive mesh generation, variational approach, 378-381 model of filtration combustion process, 384 one spatial dimension, 381 plots, 391,402/ resolution in the hydrogen-air flame zone, 417 Adaptive nonlinear boundary value method, 409-410 Adatoms, density versus temperature, 222 Adsorbates, metal clusters, 28-29 Al clusters, 25-27,29
Atomic natural orbitals, use, 18 Attached processors FPS-164, 238-239 IBM hosts, 239 Aufbau principle, 51-52 Axial momentum, conservation of, C V D reactor, 337 Axilrod-Teller form, three-body interaction, 26
Β
B A C - M P 4 method, description, 344-346 Band theory, crystal orbital method, 149 Be clusters, structures, 24-25 Bifurcation fixed-point problems, 293 M O C V D reactor, 367 Bifurcation analysis, evolution of the cell shape in solidification, 305 Bifurcation diagram ground state, 29 cellular solidification theoretical spectroscopic constants, 20-22 microstructures, 315 Al , degenerate states, 22 thermophysical parameters, 305-308 AlAs, growth, 371 Bifurcation parameters, computational model AlGaAs, growth by M O C V D , 353-374 of premixed laminar flames, 410 Algorithms Bifurcation theory, 300 first generation, 291-292 Bilayer membranes, simulations, 115-117 models of physicochemical processes, 293 Binary diffusion coefficients, C V D Alliant F X / 1 , performance on minimization processes, 342 problem, 168/ Binding energy, A l clusters, 26-27 Alliant F X / 8 , performance on minimization Biochemical simulations, supercomputer problem, 168/ use, 8 A M B E R , 125 Biopolymers Amides, alkaline hydrolysis, 215 interpretation of vibrational Anharmonic systems, direct evaluation of spectra, 92-100 quantum time-correlation functions, 93 restrained X-ray refinement, 86 Apollo DSP-160, C H A R M M performance. 129/ simulations, solvent effects, 83 Arc-length continuation, steady states of a structure and dynamics, 82-103 model premixed laminar flame, 410 Bond angles Architecture, between parallel machines, 348 ethylene, 59/ Arithmetic control processor, ST-100, 125 L D F theory, 63-65 Arithmetic floating point operations, Bond distances ST-100, 127 diamondlike carbon clusters, 42/ Arrhenius factor, equation, 226 doped polyacetylene, 154/ Atmospheric chemistry, modeling, 12 Bond indices, doped polyacetylene, 154/
Jensen and Truhlar; Supercomputer Research in Chemistry and Chemical Engineering ACS Symposium Series; American Chemical Society: Washington, DC, 1987.
