Molecular Structure Group

Physics Department - University of Buenos Aires - Argentina

Departamento de Física, Facultad de Ciencias Exactas y Naturales,Universidad de Buenos Aires, Ciudad Universitaria, Pab. 1, (1428) BuenosAires, Argentina


Table of Contents
Research Description
People who Work in this Group
Former PhD. Students
Present Collaborations
List of Recent Publications
Computing Facilities

Research Description
The effects on molecular structures of different intra- and intermolecular interactions will be studied using both experimental and theoretical techniques. Special emphasis will be put in understanding how high resolution NMR parameters (i. e., indirect spin-spin coupling constants and magnetic shielding constants) are affected by each of those interactions. Such an approach will require on the one hand, the careful design of different sets of measurements to be carried out in several families of adequate model compounds, and on the other hand, the use of theoretical approaches (based on Quantum Mechanics) that allow one to identify the effects of different interactions on each molecular parameter. Measurements will be carried out in several laboratories which at present are participating in joint projects with this group. Theoretical analyses will be carried out with methdos either developed in this group (or to be developed as part of this project), or taken from the current literature. Such a methodology will also be applied to understand several practical molecular problems such as relationships between molecular structures and biological activities shown by some sets of similar compounds.

People who Work in this Group
Dr. Rubén H. Contreras Dr.Martín C. Ruiz de Azúa Dra. Claudia Giribet
Lic. Juan Ignacio Melo Lic. Daniel G. Zaccari Lic.Celia Vizioli
Gustavo Zubiri Pablo Roura

Former PhD. Students
Julio C. Facelli (1981) Gustavo E. Scuseria (1983)  Marta B. Ferraro (1983) 
Mario A. Natiello (1984)  Claudia G. Giribet(1986)  Hebe Olga Gavarini (1987) 
Martín C. Ruiz de Azúa (1990)  Gustavo A. Aucar (1991)  Tomás Erico Herr (1992) 
Rodolfo R. Biekofsky (1992) Jorge E. Pérez (1995)  Rosana Lobayán de Bonczok (1997) 
Nélida M. Peruchena (1997)  Félix S. Ortiz (1997) Edith Botek (1998) 
Verónica Barone(2003)  Juan E. Peralta(2002)

Present Collaborations
Maria Marta Branda and Norberto Castellani, Departamento de Física, UNS, Argentina
Oscar Taurian, Félix S. Ortiz, Jorge E. Pérez and Daniel Zaccari, UNRC, Argentina 
LANAIS RMN 500, Departamento de Física, UBA, Argentina
Gustavo A. Aucar and Patricio F. Provasi, UNNE, Argentina
Julio C. Facelli, CHPC, University of Utah, USA
Ernest W. Della, The Flinders University of South Australia
William Adcock, The Flinders University of South Australia
Ernesto Díez, Universidad Autónoma de Madrid, Spain
Leonid B. Krivdin, Angarsk Technical Academy, Irkutz, RUSSIA
Angel Esteban Elum, Universidad de Alicante, Spain
James P. Snyder, Emory University, Atlanta, USA
Joseph J. Dannenberg, CUNY , Hunter College, USA
Stephan Sauer, University of Copenhagen, Copenhagen, Denmark

List of Recent Publications
1997 1998
1999 2000
2001 2002
2003 2004

All papers are available upon request

Computational Facilities cluster (page under construction) (cluster operational..)

Financial support from UBACyT, ANPCyT and CONICET is gratefully acknowledged
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