Subject: Comp. Chem. Reception at ACS in San Francisco

From: <[email-masked]>
Date: Thu, 3 Apr 1997 16:23:24 -0500

RECEPTION ANNOUNCEMENT

INDUSTRIAL APPLICATIONS OF COMPUTATIONAL CHEMISTRY RECEPTION 

    American Chemical Society Meeting in San Francisco

                Sunday evening, 6 - 9 pm
                    April 13, 1997
                      ANA Hotel
                 Metropolitan I Suite

      "Bring Your Unsolved Problems to the Experts"

At the reception there will be an opportunity to informally present a 
poster and/or 2 minute oral presentation about an unsolved problem
you wish to discuss with your colleagues.  Then mingle with the experts
from industry and academia and enjoy the refreshments!

***********************************************************************
            RECEPTION AND SYMPOSIUM ARE SPONSORED BY

                      IBM CORPORATION

                 MOLECULAR SIMULATIONS, INC.
***********************************************************************

For more information, please contact the organizers:

Anne Chaka                   Rick Ross
The Lubrizol Corp.           PPG Industries
[email-masked]           [email-masked]
216-943-1200 x2027           412-492-5359

************SYMPOSIUM TECHNICAL PROGRAM************************

The Symposium on Industrial Applications of Computational Chemistry in the Computers 
in Chemistry Division comprises seven sessions from Sunday morning, April 13, through 
Wedensday morning, April 16.   The sessions are as follows:
       Materials Properties
       Polymers
       Catalysis
       Automotive, Coatings, and the Petroleum Industry
       Molecular Properties
       Process Simulation
       Solvation and Surfactants

Sunday Morning
       Industrial Applications of Computational Chemistry:  Materials Properties
       Moscone Center Room 123, Exhibit Level

       9:00--22. Computational materials science applications at the Hughes Research 
Laboratories. M. F.
       Gyure, R. N. Schwartz .  Hughes Research Labs
       9:30--23. Glass-densification under 193-nm laser exposure:Experiment and theory. D. 
C. Allan, C.
       Smith, N. F. Borrelli, T. P. Seward III .  Corning Incorporated
       10:00--24. Industrial applications of polymorph prediction. F. J. Leusen 
       10:30--25. Local density-functional theory study of paramagnetic ion-doped BaLiF3 
for information
       storage applications. F. Tsobnang, I. Lado, A. Le Mhaut, J. C. Fayet .  Universite du 
Maine
       11:00--26. Industrial applications of computational materials science:Current status and 
future directions.
       S. J. Mumby .  Molecular Simulations
       11:30--27. A framework for approaching industrial problems by molecular simulation. 
J. M. Newsam.  Molecular Simulations

       Sunday Afternoon
       Industrial Applications of Computational Chemistry:  Polymers
       Moscone Center Room 123, Exhibit Level

       1:30--48. Molecular modeling of polymers. S. H. Jacobson.  Hoechst Celanese
       2:00--49. Applications of molecular dynamics to the study of thermal degradation in 
polymers. M. R.
       Nyden. NIST
       2:30--50. Prediction of stress-strain curves of semicrystalline polymers with rubbery 
amorphous phase. J.
       Bicerano, N. Grant, J. Seitz, K. Pant, Dow Chemical
       3:00--51. Physical properties of PEN by amorphous cell simulation. J. M. O'Reilly, 
D. R. Perchak.  Eastman Kodak.
       3:30--52. Acyl and alkyl attack in the imidization reaction of poly(methyl methacrylate) 
(PMMA):A
       computational study. S. Fitzwater.  Rohm and Haas 
       4:00--53. Rational design of next generation polycarbonates. C. W. Ulmer II, D. A. 
Smith, N. Teich,
       K. Miaskiewicz, P. Nagy, B. G. Sumpter, D. W. Noid.  The DAS Group
       4:30--54. Density functional study of initiators for polymerization of -caprolactones. 
P. W-C. Kung,
       N. Tanpipat, J. Andzelm.  Molecular Simulations

Sunday Evening Reception 6:00-9:00 pm
Industrial Applications of Computational Chemistry Reception
RBring Your Unsolved or Almost Solved Problems to the ExpertsS
Optional Informal Poster and/or 2 minute oral presentation for your topic, then mingle with 
the experts and enjoy the refreshments

       Monday Morning
       Industrial Applications of Computational Chemistry:  Catalysis
       Moscone Center Room 120, Exhibit Level

       9:00--65. A computational study of the nature of Ti(IV) active sites in mesoporous 
titanosilicate catalysts.
       P. E. Sinclair, C. R. A. Catlow, G. Sankar, J. M. Thomas, T. Maschmeyer.  The 
Royal Institution of Great Britain.
       9:30--66. Activation of carbon-hydrogen bonds at transition-metal surfaces. S. 
Clemendot, C. Guerra,
       Z. Liu, J. Harris 
       10:00--67. Modeling of homogeneous catalysis by density-functional molecular 
dynamics. P. M. Margl,
       T. K. Woo, L. Deng, T. Ziegler, P. E. Bl&umlochl 
       10:30--68. Combined quantum mechanical/molecular mechanics (QM/MM) studies of 
homogeneous
       catalysis: Static and ab initio molecular dynamics investigations. T. K. Woo, P. M. 
Margl, L. Deng, T.
       Ziegler 
       11:00--69. Catalysts and sorbents:Industrial modeling applications and opportunities. 
C. M. Freeman,
       A. M. Gorman, C. M. K&umlolmel 
       11:30--70. New reactors based on heat-tense catalytic surfaces. V. I. Anikeev, N. A. 
Kuzin, A. V.
       Gudkov 

       Monday Afternoon
       Industrial Applications of Computational Chemistry:  Automotive, Coatings, and 
Petroleum
       Moscone Center Room 130, Exhibit Level

       1:30--104. Universal behavior in adhesion. J. R. Smith 
       2:00--105. Theoretical results on the mechanism of catalytic NO decomposition over 
Cu zeolites. W. F.
       Schneider, K. C. Hass, R. Ramprasad, J. B. Adams 
       2:30--106. Computational studies of the photochemistry of benzotriazole UV 
stabilizers. K. C. Hass,
       W. F. Schneider, C. M. Estevez, R. D. Bach 
       3:00--107. Theoretical study of the reaction of the chlorine atom with hydrocarbons. 
A. M. Chaka 
       3:30--108. Computational chemistry applications in an industrial coatings research 
laboratory. R. B.
       Ross 
       4:00--109. A joint QSAR project between LZ and Purdue University employing neural 
networks and first
       principles modeling. D. T. Daly, A. M. Chaka, V. Venkatasubramanian, A. 
Sundarum, J. Carruthers 
       4:30--110. Thermodynamical study of factors influencing polysulfides C-S and S-S 
bonds heterolytic scissions,  Presulfiding agents  for the oil refinery industry.
 J. Joffre, C. Moreau, J. C. Duchet, J. Leglise 

       Tuesday Morning
       Industrial Applications of Computational Chemistry:  Molecular Properties
       Moscone Center Room 130, Exhibit Level

       9:00--144. High-performance electronic structure methods: Practicable techniques. G. 
Fitzgerald 
       9:45--145. Accurate thermochemistry:The parameterized multireference perturbation 
PMPx approach. M.
       Dupuis, K. Hirao, M. Yamanishi 
       10:15--146. Theoretical insight into the scaling of third-order nonlinear optical 
properties for polyenes and
       cyanines. B. M. Pierce 
       10:45--147. Binding energy calculations of HIV-2 protease inhibitors. P. H. Lee, G. 
M. Maggiora, W.
       J. Howe, K. W. Watenpaugh, P. K. Tomich, B. Honig 
       11:15--148. Experimental and theoretical studies of LED-compatible fluorogenic K+ 
sensing molecules.
       S-H. Chou, J. G. Bentsen, E. M. Cross, C. C. Nagel, J. E. Trend 

       Tuesday Afternoon
       Industrial Applications of Computational Chemistry:  Process Simulation
       Moscone Center Room 110, Exhibit Level

       2:00--173. Industrial applications of modeling. N. Quirke 
       2:45--174. Making better technical business decisions with chemistry modeling. J. T. 
Golab, M. R.
       Green 
       3:15--175. Calculating chemical reaction equilibria using the reaction ensemble 
method. W. R. Smith, I.
       Nezbeda, M. Strnad 
       3:45--176. Kinetic parameters for hydrocarbon conversion reactions. J. K. Perry, W. 
A. Goddard III,
       A. Patel, N. Reynolds, J. Shinn, R. Frazier 
       4:15--177. Kinetic theory of transport in molecular sieve catalysts. S. M. Auerbach 
       4:45--178. Mathematical modeling of gas-phase catalytic copolymerization of 
propylene with ethylene in a
       system with two reactors. V. I. Anikeev 

       Wednesday Morning
       Industrial Applications of Computational Chemistry:  Solvation and Surfactants
       Moscone Center Room 110, Exhibit Level

       9:00--296. Mesoscale dynamics of polymer surfactant solutions. J. G. E. M Fraaije, 
B. A. C. van
       Vlimmeren, N. M. Maurits 
       9:30--297. Correlation modeling of surfactants and surface active molecules in 
solution. M. J. Doyle, D.
       Rogers 
       10:00--298. Direct methods for calculating lipophilicity:Application to industrial 
chemicals. S. A. Best, K.
       M. Merz Jr., C. H. Reynolds 
       10:30--299. Molecular modeling studies of solvent solubility parameters and their 
components. D. Rigby

       11:00--300. Parameterization and validation of atomic nonbonded parameters. H. Sun 
       11:30--301. Materials modeling on the corporate intranet. J. D. Honeycutt