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From grfamini@cbdcom.apgea.army.mil Tue Oct 18 20:09:46 1994
Date:     Tue, 18 Oct 94 20:04:31 EDT
From: George R Famini   <grfamini@cbdcom.apgea.army.mil>
To: chemistry@ccl.net
Subject: 97.04.13 American Chemical Society - San Francisco





---------------------------------------------------------
Sorry for the delay for getting this to everyone.  Enclosed is the 
tentative agenda for the Division of Computers in Chemistry at the
Spring 1997 meeting, to be held in San Francisco 13-17 April 1997.

The Program Committee met in Orlando, and agreed to the agenda below.
Please note, until the final program is submitted to ACS, the
schedule is flexible, and may require some modification based on
increased number of abstracts for a given symposium.  However, we
will endeavor to stay as close to this agenda as possible.  

I have also included the addresses for the organizers for SF (following
the tentative agenda), as well as the proposed symposia for future
meetings through 1998.  In 1999, COMP will be celebrating its 25th
anniversery, and I am very interested in doing "something" different
for Anaheim (spring 1999).  If anyone has ideas related to COMP's
mission, history, and the history of computational chemistry, please
contact me (and be prepared to assist!!!).  I am also taking ideas
for sympsia for 1999.


					George Famini
					COMP Program Chair



San Francisco- COMP Tentative Program

Symposium 			Sunday Monday Tuesday Wednesday Thursday

Industrial Applications 	 D 	D 	D

Nucleic Acids  		 	 		D 	D


Clusters and MPP 		 D

Inorganic Materials   May be Cancelled.  Will know soon

Pharmacophores   		 D 	D

DFT  					P 	D 	D 	   D

Multivariate  							   A

Graduate and Undergraduate 
Education			 D


Polymer 			 	D 	D 	D

COMP CHEM Award Symposium 		A

AI 								   P

Sci Mix 				E

General Poster 					E

General Oral 							   D


D =  All Day (Morning and Afternoon);  A = Morning Only;  P =  Afternoon Only; E = Evening



American Chemical Society
Computers in Chemistry Division
San Francisco Meeting, April 13-18, 1997

Program Chair:  George R. Famini, U.S. Army Edgewood 
Research, Development and Engineering Center, SCBRD-ASI, 
Aberdeen Proving Ground, MD 21010; Voice:  (410)671-2552; Fax:  
(410)671-5373; email:  grfamini@apgea.army.mil.

Four (4) copies of 150-word abstract (Original on ACS Abstract 
Form) are due by October 25, 1996 to respective session or 
symposium chairpersons.


         Industrial Applications of Computational Chemistry - 
Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; 
Voice (412)492-5359; email:  rickr@ppg.scripps.edu.  Dr. Anne Chaka, 
Lubrizol.
 
       Molecular Modeling and Structure Determination of 
Nucleic Acids - Dr. Neocles B. Leontis, Department of 
Chemistry, Bowling Green State University, Bowling Green, 
OH 43403; voice:  (419)372-8663; fax: (419)372-9809;  email:  
neocles@rosalind.bgsu.edu.
 	
        Computational Chemistry on Clusters, MPPs and Other 
Non-Traditional Computers -.    Dr. Timothy G. Mattson, 
Intel Supercomputer Systems Division, 5200 N.E. Elam Young 
Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice:  
(503)531-5502; email:  tgm@ssd.intel.com.
 	
        Simulations of Inorganic and Organometalic Materials - 
Dr. Michael Sennett, Aviamed Corporation, Boston, MA, voice: 
(508)777-5410.  (May be cancelled)
 	
       Pharmacophore Identification - Dr. Yvonne Martin, 
Computer Assisted Molecular Design Project, D-47E, AP9A-LL, 
Abbott Laboratories,  One Abbott Park Road, Abbott Park, IL 
60064,voice: (708) 937-5362fax: 708 937-2625; email: 
MARTIN%cmda@randb.abbott.com.	
       
  Recent Developments in Molecular Simulations Using 
Density Functional Theory - Dr. Jorge M. Seminario, 
Department of Chemistry, University of New Orleans, New 
Orleans, LA 70148, voice:  fax:   504-286-6860; email: 
jsmcm@uno.edu
 		
        Multivariate Models of Chemical Processes - Dr. Karen 
Rappaport, Hoechst-Celanese, 86 Morris Ave, Summitt, NJ 
07901; voice:  (908)522-7868; fax:  (908)522-3913;  email:  
kdr1@sumhcc1.hcc.com.
 
  Computational Chemistry in Graduate and 
Undergraduate Education-  Dr. Angelo R. Rossi, IBM 
Research Division, T. J. Watson Research Center,Yorktown 
Heights, New York 10598:  voice: 914-945-3834;  Fax: 914-945-
2141;  e-mail:  rossi@watson.ibm.
  
  Artificial Intelligence in Chemistry - Dr. Daniel Dolota, 
Department of Chemistry, University of Ohio
 W
  Polymer Modeling - Wayne L. Mattice, Polymer Science, 
University of Akron, Akron, OH  44325-3909; voice: (216) 972-
5128; fax: (216) 972-5396; wlm@frank.polymer.uakron.edu.
 
  General Computational Chemistry - Poster and/or Oral 
Sessions - Dr. George R. Famini, US Army Edgewood 
Research, Development and Engineering Center, SCBRD-ASI, 
APG, MD 21010; voice:   410)671-2552; Fax:  (410)671-5373; 
email:  grfamini@apgea.army.mil.



=================================================================


> From chemistry-request@www.ccl.net Fri Apr  4 21:50 EST 1997
From: <chaka@lubrizol.com>
Message-Id: <199704032210.AA12651@interlock.lubrizol.com>
Date: Thu, 3 Apr 1997 16:23:24 -0500
To: CHEMISTRY@ccl.net
Subject: CCL:Comp. Chem. Reception at ACS in San Francisco
Cc: chaka@lubrizol.com
Sender: chemistry-request@www.ccl.net



                  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
chaka@lubrizol.com           rbross@ppg.com
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¨ochl 
       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¨olmel 
       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 


=================================================================

Date: Tue, 08 Oct 1996 23:37:48 -0600 (CST)
From: "Dr. Jorge Seminario" <JSMCM@jazz.ucc.uno.edu>
Subject: CCL:DFT-ACS-SF Addendum

To: chemistry@www.ccl.net


                             CALL FOR PAPERS
            213th National American Chemical Society Meeting
                     Computers in Chemistry Division

                                 Symposium on
                  Recent Developments in Density Functional
              Theory: From First Principles to Molecular Dynamics
                              April 13-17, 1997
                          San Francisco, California


                         Topics of Interest Include
Basic and Advanced Theory
Computational Techniques
Applications to Chemistry, Physics, and Engineering

Interested persons please send a tentative title to:
                                                 Jorge M. Seminario
                                                 Department of Chemistry
                                                 University of New Orleans
                                                 New Orleans, LA 70148
                                                 e-mail: jsmcm@uno.edu
                                                 Tel: 504-280-7216 
                                                 Fax: 504-280-6860 
                                            
Abstracts due by October 15, 1996

Speakers who already accepted the invitation are
Alonso J. (Spain)
Andzelm J. (USA)
Baerends E. (Netherlands)
Balbuena P. (USA)
Bersuker I. (USA)
Broclawic E.(Poland)
Burke K. (USA)
Casida M. (Canada)
Castro M. (Mexico)
Catlow R. (UK)
Chermette H. (France)
Cioslowski J. (USA)
Delley B. (Switzerland)
Dunlap B. (USA)
Frisch M. (USA)
Gill P. (UK)
Geerlings P. (Belgium)
Gill P. (UK)
Gonis A. (USA)
Gross E. (Germany)
Johnson B. (USA)
Jones R. (Germany)
Jursic B. (USA)
Labanowski J. (USA)
Levy M. (USA)
Lowdin P.(USA, Sweden)
Ludena E. (Venezuela)
Malkin V. (Slovakia)
March N. (UK) 
Nesbet R. (USA)
Norskov J. (Denmark)
Pacchioni G. (Italy)
Percus J. (USA)
Perdew J. (USA)
Peterson L. (Sweden)
Politzer P. (USA)
Roesch N. (Germany)
Russo N. (Italy)
Sahni V. (USA)
Salahub D. (Canada)
Sanders F. (USA)
Savin A. (France)
Seminario J. (USA)
St-Amant A. (Canada)
Tomasi J. (Italy)
Umrigar C. (USA)
Van Santen R. (Netherlands)
Vela A. (Mexico)


=================================================================


=================================================================
Final Call for Papers - Deadline October 25, 1996

Industrial Applications of Computational Chemistry

4 Days of Oral Presentations,
a Panel Discussion, and a Poster Session are Scheduled.

1997 Spring National American Chemical Society Meeting
Computers in Chemistry Division
April 13-18, 1997
San Francisco, California

Papers sought in all areas including applications such 
as catalysis, chemicals, coatings, engineering and/or 
theoretical chemical aspects of process design and 
modeling, glass, lubricants, petroleum, polymers, and 
other materials-orientated areas.

Please send abstract on official ACS form to:

Dr. Anne M. Chaka, The Lubrizol Corporation, 29400 Lakeland 
Boulevard, Wickliffe, OH  44092-2298; email: chaka@lubrizol.com.
or
Dr. Richard B. Ross, PPG Industries, P.O. Box 9, Allison Park, PA 
15101; Voice: 412-492-5359; email: rbross@ppg.com.

Abstracts due on official ACS forms no later than 
OCTOBER 25, 1996. 

=====================================================

American Chemical Society
Computers in Chemistry Division
San Francisco Meeting, April 13-18, 1997

Program Chair:  George R. Famini, U.S. Army Edgewood Research, 
Development and Engineering Center, SCBRD-ASI, Aberdeen Proving 
Ground, MD 21010; Voice:  (410)671-2552; Fax:  (410)671-2014; email:  
grfamini@apgea.army.mil.

Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due 
by October 28, 1996 to respective session or symposium chairpersons.


  Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG 
Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email:  
rickr@ppg.scripps.edu.

  Structure, Dynamics, and Energetics of Saccharides - Dr. William Winter, 
Department of Chemistry, 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210; 
voice:  (315)470-6876; fax:  (315)470-6856;  email:  wtwinter@mailbox.syr.edu.
 
  Molecular Modeling and Structure Determination of Nucleic Acids - Dr. 
Neocles B. Leontis, Department of Chemistry, Bowling Green State University, 
Bowling Green, OH 43403; voice:  (419)372-8663; fax: (419)372-9809;  email:  
neocles@rosalind.bgsu.edu.
 
  Computational Chemistry on Clusters, MPPs and Other Non-
Traditional Computers -.    Dr. Timothy G. Mattson, Intel Supercomputer 
Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, 
OR 97124; voice:  (503)531-5502; email:  tgm@ssd.intel.com.
 
  Simulations of Inorganic and Organometalic Materials - Dr. Michael 
Sennett, Army Research Laboratory
 
  Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted 
Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories,  One Abbott 
Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email:
MARTIN%cmda@randb.abbott.com.
 
  Molecular Shapes - Dr. Klaus Schulten, 3147 Beckman Institute, 405 N. 
Mathews Ave, Urbana, IL  61801; voice: (217) 244-6914;  fax:  (217) 244-6078; 
email: kschulte@lisboa.ks.uiuc.edu.

*	General Computational Chemistry - Poster and/or Oral Sessions - Dr. 
George R. Famini, US Army Edgewood Research, Development and Engineering 
Center, SCBRD-ASI, APG, MD 21010; voice:   410)671-2552; Fax:  (410)671-
2014; email:  grfamini@apgea.army.mil.

*      Applications of Virtual Reality to Chemistry (NEW! just added) - 
More info later

---------------------------
================================================================
> From GUENTER@mdli.com Fri Jul 12 19:56 EDT 1996
Date: Fri, 12 Jul 1996 16:43:49 -0800 (PST)
From: GUENTER GRETHE <GUENTER@mdli.com>
Subject: Call for Papers - San Francisco, Spring 1997



			CALL FOR PAPERS 
			===============
	
	INFORMATION NEEDS FOR PLANNING AND SYNTHESIS OF 			
		COMBINATORIAL LIBRARIES
				&
	      MANAGEMENT OF SPECTROSCOPIC INFORMATION

The Division of Chemical Information (CINF) of ACS is soliciting papers 
for these two symposia to be held at the 1997 Spring  ACS Meeting in San 
Francisco, April 13 - 17.

The symposium on "Information Needs for Planning and Synthesis of 
Combinatorial Libraries" will focus on the availability, management and 
manipulation of data to plan combinatorial libraries of small organic 
compounds and on the use of available information to successfully carry 
out the syntheses.  Topics will include, but not are restricted to, 
efficient use of data to design and model reasonable scaffolds, 
availability of starting materials, developing synthetic methodologies 
based on existing information and technical aspects of actual syntheses, 
including the use of synthesizers.

For the second symposium, "Management of Spectroscopic Information" we 
invite presentations (oral and posters) that address the availability 
and generation of spectroscopic databases and their use in chemical 
research and development.  Papers discussing the development and 
usefulness of predictive programs are very much appreciated.

If you are interested in contributing to these symposia, either by 
presenting a paper/poster or by helping with the organization, please 
contact Guenter Grethe at the address listed below, preferrably by e-
mail.  PLEASE, DO NOT SEND YOUR REPLY TO THE LIST. Vendors are invited 
to present research-based papers but not product reviews.  Abstracts for 
both symposia are due by December 1, 1996. 

			Guenter Grethe
			CINF Program Chairman
			c/o MDL Information Systems, Inc.
			14600 Catalina Street
			San Leandro, CA 94577
			Tel: (510) 895-1313, ext.1430
			Fax: (510) 614-3652
			e-mail: guenter@mdli.com
			




================================================================

Date: Wed, 29 May 96 12:58:09 PDT
From: "Timothy G. Mattson" <tgm@SSD.intel.com>


      Computational Chemistry on MPP's, workstation clusters, and
                       other novel computer systems.

                        Spring, 1997 ACS meeting 
                        San Fransisco, California

Organized by:

  Timothy G. Mattson, Intel Corporation        tgm@ssd.intel.com   503-677-5627
  Theresa L. Windus,  Northwestern University  windus@chem.nwu.edu 847-491-3423

The goal of this symposium is to review the practice of computational 
chemistry on parallel, distributed and other novel computer systems.
We are seeking two kinds of papers:

   1. Papers about the algorithms and computer science required to 
      take advantage of these computer systems.  

   2. Papers about the computational chemistry that is possible 
      because of these novel computer systems.

We are planning to publish a proceedings for this symposium - most 
likely as a volume in the ACS Symposium Series.   

Abstracts are due by October 25.  To help with our planning, however,
we need to know by early August if you are planning to submit an abstract.  
Contact either of the organizers if you are interested in submitting a 
paper.

When you are ready to submit your abstracts, you can save yourself
the pain of using the old fashioned ACS blue-line forms by using
our fancy electronic abstracts system.   Check it out at
 
                   http://comp.chem.nwu.edu
 
 
================================================================



                             Call FOR PAPERS

            213th National American Chemical Society Meeting

                     Computers in Chemistry Division

                                 Symposium on

                  Recent Developments in Density Functional
              Theory: From First Principles to Molecular Dynamics

                              April 13-17, 1997
                              San Francisco CA

                         Topics of Interest Include

Basic and Advanced Theory
Computational Techniques
Applications to Chemistry, Physics, and Engineering

Interested persons please send a tentative title to:

                                                 Dr. Jorge M. Seminario
                                                 Department of Chemistry
                                                 University of New Orleans
                                                 New Orleans, LA 70148
                                                 e-mail: jsmcm@uno.edu
                                                 Tel: 504-286-7216
                                                 Fax: 504-286-6860

Abstracts due by October 15, 1996

============================================================

From: rickr@scripps.edu (Rick Ross)

Call for Papers

Industrial Applications of Computational Chemistry

1997 Spring National American Chemical Society 
Meeting
Computers in Chemistry Division
April 13-18, 1997
San Francisco, California

Papers sought in all areas including applications such 
as catalysis, chemicals, coatings, engineering and/or 
theoretical chemical aspects of process design and 
modeling, glass, lubricants, petroleum, polymers, and 
other materials-orientated areas.

Please send abstract (on ACS form) or initial note of interest with 
title/subject area to:

Dr. Anne M. Chaka, The Lubrizol Corporation, 29400 Lakeland 
Boulevard, Wickliffe, OH  44092-2298; email: chaka@lubrizol.com.

or

Dr. Richard B. Ross, PPG Industries, P.O. Box 9, Allison Park, PA 
15101; Voice: 412-492-5359; email: rbross@ppg.com.

Abstracts due on official ACS forms no later than October 25, 1996. 

============================================================

Date: Wed, 31 Jul 1996 09:52:12 -0400
From: sennettm@world.std.com (Michael S Sennett)
To: chemistry@ccl.net
Subject: ACS Symposium

 
 
CALL FOR PAPERS
 
American Chemical Society
213th National Meeting
Division of Computational Chemistry (CMP)
April 13-17, 1997, San Francisco, CA
 
SIMULATIONS OF INORGANIC AND ORGANOMETALLIC MATERIALS
  
Papers are solicited for the above symposium.  Due to a relocation of
the organizer during the past several months, would-be presenters may 
have encountered difficulty in contacting me, and I apologize for the 
inconvenience.
 
This symposium was conceived as a forum for the discussion of issues related
to the modeling of materials other than organic polymers.
 
At this time I am requesting input of titles/subjects of proposed 
presentations.  Topics include (but are not limited to) simulation
of metals, metal alloys, ceramics, hybrid or composite materials.
Simulation of surface and interphase phenomena including small 
molecule binding and catalysis would, I think, also be appropriate to this 
symposium. 
 
It is necessary to have the initial input NO LATER than 15 August 1996 for 
planning purposes.  Abstracts are required by October 25th 1996.  
Abstract forms can be obtained from ACS by calling 1-800-227-5558 (press
9-4-0); via the web at   http://ww.acs.org/memgen/meetings/abstract.htm; or 
by writing to ACS, 1155 Sixteenth Street, NW, Washington, D.C. 20036.
 
RESPOND BY 15 AUG. 1996 to:
 
Dr. Michael Sennett
Abiomed R&D Inc.
24 Cherry Hill Drive
Danvers, MA  01923
 
tel. 508-777-5410 x724
fax  508-774-6641
 
email:  sennettm@world.std.com
 
 

============================================================

Subject: Computational Chemistry - Undergrad and Grad Curriculum - ACS San Franc

isco 
Date: Mon, 29 Jul 1996 13:53:44 -0400
From: "Angelo R. Rossi" <rossi@watson.ibm.com>
 
 
                             CALL FOR PAPERS
 
               213th National American Chemical Society Meeting
 
                     Computers in Chemistry Division
 
                                Symposium on
 
    Computational Chemistry in the Undergraduate and Graduate Curriculum
 
                              April 13-17, 1997
                              San Francisco CA
 
 
    Interested persons please send a tentative title to:
 
                             Dr. Angelo R. Rossi
                             IBM Research Division
                             T. J. Watson Research Center                
                             Yorktown Heights, New York 10598
 
                             e-mail: rossi@watson.ibm.com
                             Tel: 914-945-3834
                             Fax: 914-945-2141
 
    before  August 22, 1996.
 
 
    Final Abstracts are due by October 15, 1996.

============================================================

From: <MARTIN@cmdb.pprd.abbott.com>
Date: Mon, 22 Jul 1996 17:03:55 -0500 (CDT)
Subject: ACS Symposium on Pharmacophore Mapping, April 1997

To: chemistry@www.ccl.net

 
                           Call for submissions
 
                    Symposium on Pharmacophore Mapping
 
                    Division of Computers in Chemistry
                        American Chemical Society
                     San Francisco, April 13-18, 1997
 
Pharmacophore mapping, whether based on 3D structures or
substructure analysis, has been shown to be a powerful strategy for
suggesting new molecules to synthesize or use as the basis for a 3D
database search. Also, it is often an integral part of the analysis
of high-throughput screening data. Since there are many new applications
and new approaches, it seemed time to have a symposium on the topic.
 
This call for submissions is to test if there are enough people
with new information to present. If you are interested, please send
a title or subject of your proposed talk to me by August 15. I need
to tell the program committee how many sessions we will need. If we
go ahead, the abstracts will be due later in the fall. Before that time
I will issue a general call to give you a second chance. If you would
like to participate in this symposium, please also indicate if you
think a book would be a good idea.
 
 
yvonne.martin@abbott.com
 
Yvonne Martin, Senior Project Leader
Computer Assisted Molecular Design Project
D-47E, AP10 2fl
Abbott Laboratories
100 Abbott Park Road
Abbott Park, IL 60064-3500



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