FQCCR 1999 In the Frontiers of Quantum Chemistry & Chemical Reactions

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Proceedings

21 May, Friday

Chair: J. Musaev (Emory Univ., USA)
9:00 - 9:10 Welcome from Organizing committee (J. M. Bowman, Emory Univ., USA)
from Emory University (L. Liebeskind, Chair, Department of Chemistry)
9:10 - 9:45 J. A. Pople (Northwestern Univ., USA)
``Empiricism in Quantum Chemistry''
9:45 - 10:20 R. G. Parr (Univ. of N. Caroline at Chapel Hill)
``Comments on the Development of the Density Functional Theory of the Electroniic Structure of Molecules.
10:20 - 10:55 H. Nakatsuji (Univ. of Kyoto, Japan)
``20 Years of the SAC/SAC-CI method''
10:55 - 11:10 Coffee Break
11:10 - 11:45 H. F. Schaefer III (Univ. of Georgia, USA)
``The Fragmentaion Potential Energy Hypersurface of Triplet Ketene: A Confirmation of the Validity of RRKM Theory?''
11:45 - 12:20 E. R. Davidson (Indiana Univ. USA)
``Some studies of reaction mechanisms"

Lunch
Chair: S. Iwata (IMS, Japan)
1:30 - 2:05 W.H. Miller (Univ. of California, Berkeley, USA)
``Semiclassical Approximations for Quantum Reaction Rates''
2:05 - 2:40 J. M Bowman (Emory Univ., USA)
``Reduced dimensionality approaches to quantum reaction dynamics''
2:40 - 3:15 S. Kato (Univ. of Kyoto, Japan)
``Quantum dynamics studies of unimolecular reactions''
3:15 - 3:50 I. Ohmine (Univ. of Nagoya, Japan)
``Water Dynamics; Fluctuations and Chemical Reactions in Hydrogen Bond Network Rearrangement''
3:50 - 4:05

Coffee Break

Chair: S. Dapprich (Universitaet Karlsruhe, Germany)
4:05 - 4:40 P. Pulay (Univ. of Arkansas, USA)
``Local Electron Correlation''
4:40 - 5:15 K. Hirao (Univ. of Tokyo, Japan)
``Recent Advances in Multireference based Perturbation Theory''
5:15 - 5:50 M. S. Gordon (Iowa State Univ., USA)
``Effect of the Medium on Chemical Reactions''
5:50 - 6:25 D. Cremer (Univ. of Goteborg, Sweden)
``Investigation of Chemical Reactions with the Reaction Path Hamiltonian and the Reaction Valley Approach''
6:30 - 8:00 Poster section,with light snack

22 May, Saturday

Chair:T. Lian (Emory Univ., USA)
8:45 - 9:20 M. El-Sayed (Georgia Institute of Technology, USA)
``Observed Shape Dependent Properties of Matter on the Nanometer Length Scale''
9:20 - 9:55 M. C. Zerner (Univ. of Florida, USA)
``On the Electroluminescent Properties of Lanthanide Doped Materials''
9:55 - 10:30 M. Heaven (Emory Univ., USA)
``Spectroscopy and dynamics of the CN-H2 Van der Waals Complex''
10:30 - 10:45 Coffee Break

Chair: S. Yamashita (Univ. of Tokyo, Japan)
10:45 - 11:20 H. Nakamura (IMS, Japan)
``Nonadiabatic Transitions and Chemical Reaction Dynamics''
11:20 - 11:55 Q. Cui (Harvard, USA)
``Ab Initio Studies on Chemical Reactions Involving Non-Adiabatic Processes''
11:55 - 12:30 H. Hosoya (Ochyanomizu Woman's Univ., Japan)
``Mathematical Foundation and Extension of Organic Electron Theory and Reactivity Indices''

Lunch

Chair: M. Svensson (Royal Institute of Tech., Sweden)
1:45 - 2:20 K. N. Houk (UCLA, Los Angeles, USA)
``Pericyclic and Nonconcerted Hydrocarbon Rearrangements"
2:20 - 2:55 H. Kashiwagi (Kyushu Institute of Technology, Japan)
``Computational Methods on Electronic States of Proteins with Density Functional Theory''
2:55 - 3:30 C. E. Dykstra (Purdue Univ., USA)
``Partitioned Electrical Effects: General Features from Clusters to Polymers''
3:30 - 4:05 M. C. Lin (Emory Univ., USA)
``Ab Initio MO Studies of Combustion and Propulsion Processes"

4:05 - 4:20 Coffee Break

Chair:R. D. J. Froese (Union Carbide, USA)
4:20 - 4:55 F. Maseras (Univ. Autonoma de Barcelona, Spain)
``Origin on enantioselectivity in the OsO4(NR3)-catalyzed dihydroxylation of olefins. An IMOMM study.''
4:55 - 5:30 N. Koga (Univ. of Nagoya, Japan)
Theoretical studies of reactions of organotransition metal complexes''
5:30 - 6:05 D. G. Musaev (Emory Univ., USA)
``Catalytic Processes:From Bare Transition Metal Cations and Clusters via Organometallic Complexes to Metallo-Enzymes"
6:05 - 6:10 Closing ceremony
7:00 - 11:00 Birthday Party
(Speaker is: E. R. Davidson (Indiana Univ. USA) )

HOTEL ADDRESSES - PHONE NUMBERS - DIRECTIONS

Emory Conference Center
1615 Clifton Road
Atlanta, Georgia 30329, USA
Phone: +1 (800) 933-6679 or
(404) 712-6000/6056
Fax: (404) 712-6025
Emory Inn
1641 Clifton Road
Atlanta, Georgia 30329, USA
Phone: +1 (800) 933-6679 or
(404) 712-6000
Fax: (404) 712-6701
DIRECTIONS FROM AIRPORT:

I-85 north to North Druid Hills Road South (Exit 31). Right on North Druid Hills. Turn right at 3rd traffic light onto Briarcliff Road. Turn left at 4th traffic light onto Clifton Road. The Emory Inn and Conference Center are approximately one mile on the left just past Clifton Way. Emory Inn is visible from Clifton Road, however, the Conference Center is not. Turn left at the American Cancer Society building which is across the street from the CDC (Centers for Disease Control and Prevention). The conference site is approximately 15 miles from the airport and 5 miles from downtown Atlanta.

Holiday Inn Select Decatur
130 Clairmont Avenue
Atlanta, Georgia 30030, USA
Phone: +1 (800) 225-6079 or
(404) 371-0204
Fax: (404) 377-2726

DIRECTIONS FROM AIRPORT:

I-85 north to Clairmont Road (Exit 32). Right on Clairmont Rd. Travel approximately five miles (Clairmont Road becomes Clairemont Avenue). Clairemont Ave. deadends into Ponce de Leon Ave. Holiday Inn Select is on the right just before Ponce de Leon.

If needed, a shuttle bus will be available to/from Holiday Inn Select Decatur and the Conf. Ctr.

Courtyard-Marriott (Executive Park Courtyard)
1236 Executive Park Drive
Atlanta, Georgia 30329, USA
Phone: +1 (800) 831-4004 or
(404) 728-0708
Fax: (404) 636-4019
DIRECTIONS FROM AIRPORT:

I-85 north to North Druid Hills Road (Exit 31). Turn right from the exit, on first traffic light (after ca. 0.1 miles) turn again right to Executive Park. Travel ca. 0.5 - 0.7 miles. Courtyard (Marriott) is on the right.
It is located approximately 3 miles from Emory (about 10 min. by car). We will have a shuttle service at 8:00 and 8:30am, and immediately after the symposium every day.

TRANSPORTATION TO/FROM AIRPORT:

1. The Atlanta Airport Shuttle (blue/green shuttle buses) provides daily shuttle service to/from Atlanta's Hartsfield International Airport and Emory Conference Center Hotel.
Departure Schedule from Hartsfield Airport
The shuttle departs from ground transportation area of the airport (stalls 9-13). The service is from 7am until 10:30pm, seven days a week. Reservations are not required. Upon request, the shuttle goes to the Emory Conf. Ctr., Emory Inn, and Holiday Inn Select Decatur.

Departure Schedule from Emory Conference Center Hotel
Departure from the Conf. Ctr. Hotel is from 5:15am until 9:15pm every hour at fifteen minutes past each hour, seven days a week. Advanced reservations are required at least four hours in advance through Conf. Ctr. concierge located in the lobby. Departure from Holiday Inn Select Decatur is also available with advanced reservations.

Cost
$12-one way or $20-round trip/person (sales tax included)

2. Taxi
Approximately $30 to Emory Conf. Ctr. Hotel and Emory Inn and approx. $35 to Holiday Inn Select Decatur.
3. MARTA (Metropolitan Atlanta Rapid Transit Authority)
Take any MARTA train from the airport station (S7) to the Lindberg Station (N6). Within the station, transfer to bus #6. Take it to the CDC (Centers for Disease Control and Prevention). The Emory Conference Center Hotel and Emory Inn are across the street.
To get to the Holiday Inn Select Decatur, take any MARTA train from the airport station (S7) and transfer at the Five Point station (city center junction-no number) to the East bound train. Get off at the Decatur station (E6). The Holiday Inn is a five minute walk.

Total cost for MARTA is $1.50.

4. Car rentals are available at the airport in ground transportation area

PARKING AND TRANSPORTATION DURING SYMPOSIUM:

The Conference Center and Emory Inn provides complimentary parking for all overnight guests. The Conference Center also provides complimentary parking for all participants of the Symposium.

MARTA is encouraged. MARTA buses provide access to the rapid-rail line and connects the Emory community to all parts of the city. MARTA cards are available at the Conference Center.

BANKING SERVICES

There is an ATM machine located at the Emory Conference Center. This machine accepts Honor, Novus, Cirrus, Plus, Mastercard, Visa, Discover and American Express.

The closest banks to the Emory Conference Center are:

Wachovia, approximately .2 miles
(Landmark: Egleston Cystic Fibrosis Center)
Left out of the Conf. Ctr. and left at the first light.
725 Houston Mill Road
(404) 329-1830
Hours: Mon.-Thurs. 9-5pm and Friday 9-6pm
Will not exchange foreign currency
SunTrust, approximately .9 miles
Left out of the Conf. Ctr.- intersection of Clifton Rd. and N. Decatur Rd.
1685 N. Decatur Road
(404) 728-1200
Hours: Mon.-Fri. 9-4pm
Will exchange foreign currency ($10 fee)
Nationsbank, approximately 1.1 miles
Left out of the Conf. Ctr., right on N. Decatur Rd., left side of N. Decatur Rd.
1615 N. Decatur Road
(404) 329-4835
Hours: Mon.-Thurs. 9-4pm, Friday 9-6pm
Will exchange foreign currency ($10 fee)

RESTAURANTS, POST OFFICE, ETC.

A local guide and map will be available during registration.