Subject: FINAL PROGRAM: 3rd UNAM-Cray Supercomputing Symposium

From: [email-masked] (Gerardo Cisneros)
Date: Mon, 27 May 1996 19:37:16 -0500 (CDT)

Here is the Final Program for the 3rd UNAM-CRAY Supercomputing Conference,
"Computational Chemistry".

This information, along with abstracts, is available on the WWW at

    http://www.super.unam.mx/super/symposium/simposio96.html

A registration form and hotel information are included.

We hope to see you in Mexico.

Saludos,

Gerardo
-- 
Dr. Gerardo Cisneros	|Cray Research de Mexico, S.A. de C.V.
Senior Scientist	|Insurgentes Sur 1685-704, Col. Guadalupe Inn
[email-masked]	|01020 Mexico, D.F.
(+52+5)622-8584 	|MEXICO
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Monday, August 12

Afternoon-Evening: Registration, Royal Hotel Pedregal
 
20:00 Welcoming Cocktail, Royal Hotel Pedregal

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Tuesday, August 13

8:30
Opening ceremony
Auditorio "Carlos Graef", Amoxcalli, Facultad de Ciencias,
Universidad Nacional Aut\'onoma de M\'exico (UNAM)

9:00 (Invited talk)
Per-Olov L\"owdin,  University of Uppsala and University of Florida
"On the Use of Resolvent Methods and Inner Projections in the Development
of Computational Quantum Chemistry in the Future"

10:00
Claudia Mancera, J. A. Cogordan and Roberto Martinez, UNAM
"Molecular Dynamics Simulations of B-DNA Intercalator Complexes"

10:30
Carlos Kubli-Garfias, UNAM
"Ab Initio Study of Testosterone Conformers"

11:00 Coffee Break

11:30 (Invited talk)
Dennis R. Salahub, University of Montreal
"Opportunities for HPCC Involving DFT"

12:30
Jorge Seminario, University of New Orleans
"A Combined DFT/MD Procedure for the Study of Energetic Materials"

13:00
Ang\'elica Zacar\'\i as and Miguel Castro, UNAM
"Density Functional Study of Fe-N$_2$, Fe$_2$-N$_2$ and Fe$_2$S$_2$-N$_2$"

13:30 Lunch Break

15:30 (Invited talk)
R. J\'auregui, C.F. Bunge and E. Ley-Koo, UNAM
"Theory of the N-electron Dirac equation with two-body interactions"

16:30 Coffee Break

17:00
Ajay C. Limaye, University of Pune
"Parallel MP2 Energy Evaluation: A Simulated Shared Memory Approach
on Distributed Memory Parallel Machines"

17:30
B. Dietz, T. H. Seligman and M. Lombardi, UNAM
"The Rydberg Molecule: A Model Case for the Study of Chaos in
Structure and Scattering"

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Wednesday, August 14

9:00 (Invited talk)
Ludger Br\"ull, Bayer AG
"Optimization of entire chemical production plants"

10:00
Diana Guenzburguer, Centro Brasileiro de Pesquisas Fisicas
"Electronic structure and hyperfine properties of molecules
and solids by cluster methods"

10:30
Andrea Gerson, University of South Australia
"The Surface Modification of Kaolinite using Water Vapour Plasma"

11:00 Coffee Break

11:30 (Invited talk)
Roger Elliott, Oxfor University
"The development of supercomputing in the UK---past, present
and future?"

12:30
Marek T. Michalewicz and Roger W. Brown, CSIRO and Cray Research, Inc.
"Electronic Structure Computations of Very Large Non-Periodic Atomic Systems 
on PVP and MPP CRAY Architectures"

13:00
M. Cruz, M. R. Beltr\'an, C. Wang and J. Tag\"ue\~na-Mart\'\i nez, UNAM
"Computational Modelling of Electronic and Optical Properties in
Porous Silicon"

13:30 Lunch Break

15:30 (Invited talk)
Charlotte Froese Fischer, Vanderbilt University
"Large Scale Atomic Structure Calculations"

16:30 Coffee Break

17:00
Elena Charro and Inmaculada Mart\'{\i}n, Universidad de Valladolid
"Systematic Trends of Silicon Sequence: a
Relativistic Quantum Defect Orbital Study"

17:30
Gerardo Cisneros and Carlos F. Bunge, Cray Research de Mexico and UNAM
"Analysis and evaluation of CI matrices in terms of indicial structures
for singly and doubly excited substitutions from a closed shell determinant"

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Thursday, August 15

9:00 (Invited talk)
Mark A. Stadtherr and Jayarama U. Mallya, U. of Notre Dame and Cray
Research, Inc.
"Computational Strategies for Chemical Process Engineering
Using Parallel/Vector Supercomputers"

10:00
G.M. Ostrovsky, Yu.M. Volin and D.V. Golovashkin, Karpov Institute
of Physical Chemistry, NIFHI
"Optimization of chemical processes under uncertainty"

10:30
Jason Lye, Harold S. Freeman and David Hinks,  North Carolina State University
"Computational Chemistry Applied to Synthetic Dyestuffs"

11:00 Coffee Break

11:30 (Invited talk)
S. B.  Trickey, University of Florida
"Simple DFT-LSDA Modelling of the Molecular-like Aspects of Ultra-thin
Film Properties"

12:30
J. F. Rivas-Silva, A. Flores-Riveros, M. Berrondo and A. Ayuela,
UNAM, Brigham Young University and Technishe Universit\"at Dresden
"Optical Properties  of Ce$^{+3}$  Embedded in  a  LIGDBO crystal"

13:00
A. F. Kovalenko, UNAM
"Scattering of a Carrier by a Charged Center Situated
Near a Semiconductor-Insulator Interface"

13:30 Lunch Break

15:30 (Invited talk)
Michel Dupuis, Pacific Northwest Laboratory
"Ab Initio Study of Mixed-Valence Complexes"

16:30 Coffee Break

17:00
M.T. Michalewicz, D.A. Winkler, M. Brunger, I.E. McCarthy and W. von Niessen
CSIRO, Flinders University of South Australia and Technische Universit\"at
Braunschweig
"A UniChem and Electron Momentum Spectroscopy Investigation into the Valence 
Electronic Structure of trans 1,3 Butadiene"

17:30
Sundaravel P. Ananthavel and Manjunatha S. Hegde, Indian Institute of Science
"Ab-initio MO studies of Donor-Acceptor and Hydrogen Bonded
Complexes"

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Friday, August 16

9:00 (Invited talk)
Ren\'{e} Ba\~{n}ares-Alc\'{a}ntara, University of Edinburgh
"A Model of the Chemical Engineering Design and Modelling Processes"

10:00
Luis Javier Alvarez, Jorge E. S\'anchez-S\'anchez, Javier Fern\'andez-Sanz
and Jos\'e Antonio Odriozola, UNAM, Universidad de Sevilla and CSIC
"A Critical Review of Gamma-Alumina Quantum Mechanical and
Molecular Dynamics Studies"

10:30
Orest Pizio and Andrij Trokhymchuk, UNAM
"Solution of integral equations and Monte Carlo simulations
for the models of chemically associating fluids at interfaces"

11:00 Coffee Break

11:30 (Invited talk)
Matti Manninen, University of Jyv\"askyl\"a
(Title to be confirmed)

12:30
Simon C. Potter, Dominic J. Tildesley, Andrew N. Burgess and Steve C. Rogers
University of Southampton, University of London Imperial College od Science,
Technology and Medicine; and ICI Chemicals and Polymers Ltd.
"Molecular dynamics simulation of difluoromethane: orthobaric
densities, enthalpies and structure"

13:00
Ignacio L. Garz\'on and Alvaro Posada-Amarillas, UNAM and Universidad de Sonora
"Molecular Dynamics Study of the Structural Properties of
Liquid and Amorphous Ni"

13:30 Lunch Break

15:30 (Invited talk)
Walter R. Johnson, University of Notre Dame
"Relativistic Many-Body Calculations of Atomic
Energy Levels and Transition Probabilities"

16:30 Coffee Break

17:00
Milton Medeiros and Maria Eugenia Costas, UNAM
"Monte Carlo Study of a Polarizable Model for Water"

17:30
Flor Marina Poveda and Fernando Ruette, Universidad Nacional de
Colombia and Centro de Qu\'{\i}mica (Venezuela)
"Theoretical Modelling of Hydrogenation Reactions of CH$_n$
($n=0, 1, 2, 3$) Fragments on a Nickel Catalyst"

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Poster I -- Tuesday and Wednesday, August 13-14.

L. H.  Rodr\'{\i}guez-Merino and J. F. Rivas-Silva, Universidad
Aut\'onoma de Puebla
"Absorption and Emission of Alkali-Halides Doped With 
Thalium Through HF and DFT Approaches: A Comparison"

J. Carlos Ruiz-Su\'arez, J. Torres-Jim\'enez y L. G. Ruiz-Su\'arez
CINVESTAV-IPN, ITESM-Morelos and UNAM
"Genetic Optimization of Random Kinetic Mechanisms"

Christof Jung, UNAM
"The role of unstable invariant sets in chemical reactions"

B. Dietz, F. Leyvraz and T. H. Seligman, UNAM
"The Transition from the Harmonic Oscillator to Chaos"

K. Michaelian and E. Ram\'{\i}rez-Jaramillo, UNAM
"Evolving Crystals with Genetic Al\-go\-rithms"

Andrij Trokhymchuk, UNAM
"Application of the Integral Equation Theory for the Treatment of Long-Range
Forces in Computer Simulation of Liquids with Electrostatic Interactions"

Isidoro Garc\'\i a-Cruz, V\'\i ctor Uc-Rosas and Annik Vivier-Jegoux
Instituto Mexicano del Petr\'oleo and Universidad Aut\'onoma
Metropolitana---Iztapalapa
"Model calculations for alcane hydrogen abstractions by OH radicals"

Esther Agacino, Pablo de la Mora and Miguel Castro, UNAM
"Theoretical Study of Carbon Clusters"

Jes\'us Hern\'andez-Trujillo, Miguel Costas and Fernando Colmenares, UNAM
"Pseudopotential MP2 Ab Initio Calculations of the Benzene-Hexafluorobenzene
Complex"

Maria Eugenia Costas, Estrella Ramos and Rodolfo Acevedo-Ch\'avez
UNAM and Universidad Au\'onoma de Puebla
"DFT Study of Purine-type Heterocycles: Hypoxanthine and Allopurinol"

Joel Ireta and Marcelo Galv\'an
Universidad Aut\'onoma Metropolitana---Iztapalapa
"Plane waves basis sets in the description of diatomic anions
and valence charge density"

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Poster II -- Thursday and Friday, August 15-16.

Kanidtha Hansongnern, Orawan Sirichote, Robert L. Metcalf, Philip A. Lewis,
Chatchai Jantaraprim and Susan Gustafson
Prince of Songkla University, University of Illinois and Cray Research, Inc.
"Theoretical Studies of Some Attractants as a Probe for Receptors 
in the Southern Corn Rootworms (SCR)"

Shridhar R. Gadre, Ajay C. Limaye and Savita S. Pundalik
University of Pune
"Molecular Tailoring Approach for Simulation of Electrostatic
Properties and Molecular Recognition Studies"

"MoO3 and a theoretical electronic calculation"
Donald Homero Galv\'an, UNAM

Carlos Quintanar, E. Mu\~noz, R. Gleason, J. L. Bold\'u and Miguel Castro, UNAM
"Density Functional Calculations for a Mn Impurity in Cubic
Symmetry Sites of NaCl"

Eduardo Jardon, Fernando Colmenares, Manuel Martinez-Magadan and Octavio Novaro
UNAM and Instituto Mexicano del Petr\'oleo
"Theoretical Study of the Interaction of the Hydrogen Molecule with Sulfur
Systems of Iron and Molybdenum."

Pablo de la Mora, Sabina Ruiz and Miguel Castro, UNAM
"Vibrational analysis of the Cu(2)-O(4)-Cu(1)-O(4)-Cu(2)
cluster of the YBa$_2$Cu$_3$O$_7$ superconductor"

A. A. Huerta and J. A. Cogordan, UNAM
"Analysis of Water Distribution Around DNA-Triplex Molecules"

L. E. Sansores and Roberto Salced, UNAM
"Electronic Structure of the 4n{$\pi$} + 4n{$\pi$} Cyclobutadienoquinone"

Gerardo G. Naumis, C. Wang and R. A. Barrio, UNAM
"Renormalization Approach to Electronic Properties of Large 
Quasiperiodic Lattices"

Rene Fournier, University of Nevada Las Vegas
"Theoretical study of the photoabsorption and photodetachment
spectra of niobium clusters"
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                         REGISTRATION
 
The conference registration fee is US$300, which includes a copy of the
proceedings and a ticket for the closing dinner.

There will be a reduced registration fee for students of domestic
academic institutions.

Please fill in the following form and return by e-mail to:

                 [email-masked]

  +---------------------------------------------------------------+
  |                      REGISTRATION  FORM                       |
  |                                                               |
  |       ----THIRD UNAM-CRAY SUPERCOMPUTING CONFERENCE----       |
  |           -----------------------------------------           |
  |                                                               |
  |        C O M P U T A T I O N A L    C H E M I S T R Y         |
  |                                                               |
  |            A symposium to be held in Mexico City              |
  |           from August 13th through the 16th, 1996             |
  +---------------------------------------------------------------+

Name (last, first):

E-mail address:

Institution:

Address:

Phone:                         Fax:

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        Contact Address:  3rd UNAM-CRAY Supercomputing Conference
                          DGSCA/UNAM
                          Apdo. Postal 20-059
                          01000 Mexico, D.F.
                          MEXICO

        Electronic Mail:  [email-masked]

        Fax:              (+52+5) 622-8043
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                        HOTEL INFORMATION

A block of rooms has been reserved at the Royal Hotel Pedregal,
which is a five-star hotel near the UNAM main campus.  The rate
per night will be Mex$494.50, Value Added Tax (15%) included.  At
the current rate of exchange this is about US$66.00.  Transportation
will be provided between the hotel and the Amoxcalli building where
the conference sessions will be held.

Attendees are requested to make their own reservations directly
with the hotel.  MAKE SURE YOU MENTION THE "UNAM-CRAY II" GROUP
RATE WHEN MAKING YOUR RESERVATION.  Name, address and numbers at
the hotel follow:

    Royal Hotel Pedregal
    Periferico Sur 4363
    Col. Jardines en la Monta~na
    14210 Mexico, D.F.
    MEXICO

    Phone: (+52+5)726-9036
    Fax: (+52+5)645-7964
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