WATOC Newsletter


WATOC Newsletter

1997 / 1

Edited by Paul G. Mezey,

Vice-President of WATOC, 1990-1996

e-mail mezey@sask.usask.ca

Electronically distributed by Henry Rzepa,

WATOC Communication Officer

Greetings from the President
I was elected President of the World Association of Theoretically Oriented Chemists (WATOC) at the triennial meeting in Jerusalem. The Jerusalem meeting was a singular success, and we are deeply appreciative to the indefatigable efforts of the Jerusalem organizers, Amiram Goldblum and Yitzhak Apeloig. I personally have never seen any conference as well organized as the Jerusalem WATOC meeting. In their comments at the meeting, both Amiram and Yitzhak were quick to point out the great importance of Paul Schleyer's leadership of WATOC as the foundation of their work. And, from my observations during the six months in which Paul Schleyer has been unofficially preparing me as his successor, I can testify personally to the tremendous job Paul has done for the past six years. Thank you, Paul!
Even the best organizations can be made better, and I hope that this will be true for WATOC. In many discussions with those involved in WATOC over the years, a general need was expressed for some tightening up of the organizational structure. Gernot Frenking, previously WATOC Global Coordinator, was elected the new Secretary-Treasurer of WATOC at the Jerusalem meeting. I have great confidence that Gernot will be diligent in sorting out the WATOC membership lists (annual and life members) and in putting the WATOC finances in good order. Stay tuned for further organizational announcements, which require approval by the WATOC Scientific Board.
The most exciting WATOC scientific event prior to WATOC99 in London
will be held here in Athens, Georgia, June 3-7, 1997. This will be the WATOC topical conference "Structural and Mechanistic Organic Chemistry: A Tribute to Professor Norman L. Allinger". Immediate Past WATOC President Paul Schleyer and I will co-chair this conference. Since this conference is a satellite meeting to Keiji Morokuma's Ninth International Congress of Quantum Chemistry (to be held the following week, June 9-14, 1997, at Emory University in Atlanta), a low conference fee was considered essential. This has been made possible by the invited speakers being willing to come without financial incentives. In fact, there is no fee for the Athens conference if three conditions are met, namely:
(a) Registrants must be paid up members of WATOC;
(b) Registrants must also register for the Ninth International Congress of Quantum Chemistry and pay the full conference fee of $300 before December 4, 1996;
(c) We must receive a completed registration form for the Athens meeting before December 4, 1996.
Furthermore, inexpensive, good quality, housing is available in Athens for the Allinger meeting. The Holiday Inn here has made available 132 rooms for a special price. These rooms will cost $72.15 per night including all fees and taxes and will accommodate up to four persons in two double beds. Thus with the expected double occupancy the cost per night is $36.08 per scientist, quite reasonable by North American standards. I will be happy to send a color conference poster (including the names of the 45 invited lecturers) and a registration form to all persons who contact me in this regard by email (HFSIII@uga.cc.uga.edu) or ordinary mail. We look forward to a good turnout for this WATOC event.
With best wishes,
Fritz Schaefer, WATOC President
Thanks to Paul v. R. Schleyer,

Past President of WATOC

Thanks for Professor Paul v. R. Schleyer, our Past President, for his leadership of WATOC during the critical period of 1990 - 1996, for his vision, and for his revolutionary scientific works which convinced the world of organic chemists that theoretical and computational chemistry is a powerful tool that provides insight and solves many problems which cannot be solved by any other approach known today.
Reflections on the

FOURTH WORLD CONGRESS OF WATOC, Jerusalem, 1996

In the period July 7 - 12, 1996, the Fourth World Congress of WATOC was held in the historical city of Jerusalem, organized by Prof. Amiram Goldblum, Chairman - WATOC '96, and Prof. Yitzhak Apeloig, Program Chairman. A very exciting scientific program has attracted a large number of participants.
Besides the scientific successes, the conference also served an important role in the organizational events of WATOC. The WATOC Scientific Board has elected the new President of WATOC: Professor Henry F. Schaefer III, of the Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602-2556, U. S. A.
Professor Schaefer is one of the original pioneers of Computational Theoretical Chemistry, the first theoretical chemist who realized the true potential of workstations, and a prolific scientist with a special interest in high-quality quantum chemistry computations.
Among the other highlights of the conference, two major WATOC awards were of special importance:
Professor Werner Kutzelnigg, of the University, Bochum, Germany, was the recipient of the 1995 WATOC Prize "for his contributions to the methodology of quantum chemistry, particularly the treatment of electron correlation and the magnetic properties of molecules".
A Special Award Ceremony was held honoring Professor Leo Radom, Vice-President of WATOC, who was the recipient of the 1994 Schrödinger Medal of WATOC, "for ground-breaking research in the area of theoretical molecular structure determination".
Professor Norman L. Allinger to receive the 1996 Schrödinger Medal of WATOC
Professor Norman L. Allinger will receive the 1996 Schrödinger Medal of WATOC at a special ceremony during the WATOC Topical Conference "Structural and Mechanistic Organic Chemistry: A Tribute to Professor Norman L. Allinger", organized jointly by Prof. H.F. III. Schaefer, WATOC President, and Professor Paul v. R. Schleyer, Past President of WATOC, in Athens, Georgia, June 3-7, 1997. The 1996 Schrödinger Medal of WATOC award recognizes Professor Allinger's pioneering work in "Conformation Analysis and ground-breaking research in Computational Chemistry, leading to the family of Molecular Mechanics computer programs, one of the most widely used chemistry program systems ever developed."
ANNOUNCEMENT

THE 9TH INTERNATIONAL CONGRESS OF QUANTUM CHEMISTRY

Organized under the auspices of

the International Academy of Quantum Molecular Sciences

CONFERENCE CENTER HOTEL

EMORY UNIVERSITY, ATLANTA, GEORGIA, USA

JUNE 9-14, 1997

___________________________________________________________________
ORGANIZING COMMITTEE
Ernest R. Davidson
Keiji Morokuma (Chair)
Henry F. Schaefer, III
LOCATION AND DATES
Emory Conference Center Hotel, Emory University
Atlanta, Georgia USA
From Monday, June 9, 1997 (Gathering) to
Saturday, June 14 (Closing Session, Banquet)
CORRESPONDENCE
Keiji Morokuma
9th ICQC '97
Department of Chemistry
Emory University
Atlanta, GA 30322 USA
Tel: (404) 727-2180
Fax: (404) 727-6586
Email: morokuma@emory.edu
PROGRAM
The program will include plenary and invited lectures and posters.
The conference will be in English.
PLENARY SPEAKERS
Reinhart Ahlrichs, Institut fuer Physikalische Chemie und
Elektrochemie, Karlsruhe, Germany
Michele Parrinello, Max-Planck-Institut fuer Festkoerperforschungg,
Stuttgart, Germany
Martin Quack, Laboratorium fuer Physikalische Chemie, ETH , Zuerich,
Switzerland
PARTIAL LIST OF INVITED SPEAKERS
Almlof Clementi Heller Mayer
Apeloig Cremer Hirao Musaev
Armentrout Dixon Houk Nascimento
Baerends Dunning Iwata Robb
Bauschlicher Dykstra Jemmis Scuseria
Becke Eisenstein Koch Shaik
Bondybey Frenking Koga Stanton
Bowers Fu Kozlowski Taylor
Carsky Galabov Lischka Urban
Cederbaum Gauss Light Yang
Ceyer Hall Lorquet Zerner
Cioslowski Head-Gordon Makri
SESSION TOPICS
Methods
- Parallel Computation - quantum chemistry code implementation
- DFT
- Perturbation, Coupled Cluster, etc. (all non-variational methods)
- Multi-reference Approaches
- Basis Sets and Corrections for Inadequacy
- Hybrid Methods (QM/MM, etc.)
Applications
- Photochemistry
- Non-adiabatic Effects
- Electronic Structure in Condensed Media
- Intermolecular Interactions
- Spectroscopy
- Chemical Reactivity
- Organic Reactions
- Homogeneous Catalysts
- Solid Surface, Heterogeneous Catalysis
- Materials, Solid States
- Biological Applications
- Dynamics of Nuclear Motion
- Statistical Applications
- Industrial Applications
SATELLITE MEETINGS
1. Density-Functional Theory and Computation
Dates: June 3-7, 1997
Location: Duke University
Durham, North Carolina
Contact: Weitao Yang
Dept. of Chemistry
Duke University
Durham, NC 27708-0346
Organizers: Mel Levy and Weitao Yang
Email: yang@chem.duke.edu
2. Theoretical Chemistry in Biology: From Molecular Structure
to Functional Mechanisms
Dates: June 3-7, 1997
Location: Savannah, GA or Charleston, SC
Contact: Michael Zerner
Quantum Theory Project
Univ. of Florida
Gainesville, Florida 32611
Organizers: Peter Kollman, Harel Weinstein,
and Michael Zerner
Email: zerner@qtp.ufl.edu
3. Structural and Mechanistic Organic Chemistry: A Tribute to
Professor Norman L. Allinger
Dates: June 5-7, 1997
Location: Athens, Georgia
Contact: H.F. Schaefer, III
Ctr. for Comp. Quan. Chem.
Univ. of Georgia
Athens, Georgia 30602-2556
Organizers: H.F. Schaefer and P. Schleyer
Email: hfsiii@uga.cc.uga.edu
Quantum Theory Project
University of Florida
Gainesville, Florida 32611
Email: bartlett@qtp.ufl.edu
4. Quantum Theory and Simulation of Bulk, Surface
and Interface Phenomena
Dates: June 15-18, 1997
Location: North Carolina State University
Raleigh, North Carolina.
Contact: Mike Wahangbo
Dept. of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
Organizers: M.-H. Whangbo, J. L. Whitten,
H. Yang, J. Bernholc, D. W.
Brenner, and P. H. Blondin
Email: whangbo@chvzmw.chem.ncsu.edu
5. Coupled Cluster Theory and Electron Correlation Workshop
Dates: June 15-19, 1997
Location: Cedar Key, Florida
Contact: Rodney Bartlett
Quantum Theory Project
University of Florida
Gainesville, Florida 32611
Email: bartlett@qtp.ufl.edu
6. Interplay between Theory and Experiment in Molecular
Spectroscopy and Dynamics
Dates: June 15-18, 1997
Location: Memphis, Tennessee
Contact: Peter Pulay
Dept. of Chem. & Biochem.
Univ. of Arkansas
Fayetteville, AK 72701
Organizers: Daniel Chapman, Tom Cundari, David Dixon,
B. Andes Hess, Bruce Hudson, Henry Kurtz and Peter Pulay
Email: pulay@comp.uark.edu
__________________________________________________________
ANNOUNCEMENT

WATOC Topical Conference

"Structural and Mechanistic Organic Chemistry:

A Tribute to Professor Norman L. Allinger".

June 3-7, 1997

Athens, Georgia, USA.

Organizers:

Professor H.F. Schaefer III, WATOC President,

and

Professor Paul v. R. Schleyer, Past President of WATOC.

Conference information:
Center for Computational Quantum Chemistry
University of Georgia
Athens, Georgia 30602-2556
U. S. A.
Phone (706) 542-0364
FAX (706) 542-0406
e-mail HFSIII@uga.cc.uga.edu
Preliminary Announcement

The Royal Society of Chemistry

Fifth World Congress of Theoretically Oriented Chemists

WATOC `99

Imperial College, London

1-6 August 1999

Contact:
Ms. S. Riaz, WATOC `99, Conferences & Divisional Affairs, The Royal Society of Chemistry, Burlington House, Piccadilly, London W1V 0BN, UK, FAX: +44 (0) 171 734 1227, e-mail: riazs@rsc.org
The first Circular (available March/April 1998) for WATOC `99 will be mailed to all those who respond (either by regular mail, or fax, or e-mail) providing the following information:
Name:
Address:
Phone/Fax (if available):
e-mail (if available):
The WATOC membership registration form is reproduced below.

Please make this registration portion of the electronic WATOC Newsletter (or, better still, the entire WATOC Newsletter) available to colleagues and students who might be interested in joining WATOC.
Your help in supporting WATOC and building a strong theoretical chemistry world community of the future is very much appreciated.
WATOC, World Association of Theoretically Oriented Chemists
WATOC REGISTRATION FORM
Surname:
First Name:
Institution:
Mailing Address:
Phone:
Fax:
e-mail:
Annual Fee: US $40 or DM 60
Lifetime Fee: US $200 or DM 300
(Please specify your choice)
Please return this information to Professor G. Frenking, Secretary/Treasurer, WATOC, either by e-mail to
frenking@ps1515.chemie.uni-marburg.de
or by regular mail to the address
Professor G. Frenking, Secretary/Treasurer, WATOC
Fachbereich Chemie
Philipps-Universität Marburg
Hans-Meerwein-Strasse
D-35032 Marburg, Germany
Fax: (06421) 282189
Please note the hyphen (-) in the e-mail address.
The fee can be paid either in the form of a check to the above address or by bank transfer to
Marburger Volksbank (BLZ 53390000), Account No. 531847.
You will receive a receipt upon payment.
PLEASE SEND US NEWSWORTHY INFORMATION
IF YOU LEARN ABOUT SOME IMPORTANT SCIENTIFIC BREAKTHROUGH, OR IMPORTANT CONFERENCE OR OTHER EVENT THAT MAY BE OF INTEREST TO THE READERSHIP OF THE WATOC NEWSLETTER, PLEASE SEND THE INFORMATION BY E-MAIL TO THE EDITOR, PAUL G. MEZEY TO THE FOLLOWING ADDRESS:
e-mail mezey@sask.usask.ca