PhD in Computational Chemistry

Mohamed FARES

Academic experience

• 1994 : Ph.D in computational chemistry at the laboratory of theoretical chemistry of the University of Nancy, France. Title : Ab initio computation using Slater type orbitals and hydrogen-like basis functions for linear molecules.
• 1990 : Diplôme d'Etudes Approfondies (D.E.A.) in computational chemistry at the University of Nancy, France
• 1989 : MSc in chemistry at the University of Es-Senia, Oran, Algeria
• 1987 : BSc in general chemistry at the University of Es-Senia, Oran, Algeria

Training sessions

• 1996 : Postdoctoral training session at the University of Nancy, France
• 1995 : Teacher assistant at the University of Nancy, France
  • Courses of quantum chemistry for MSc level
  • Courses of general chemistry for BSc level
• 1990 - 1994 : Ph.D. period research at the laboratory of theoretical chemistry of Nancy, France
• 1990 : Training period dedicated  to the use of computational chemistry packages in the course of D.E.A.
• 1993 : Courses on symbolic algebra packages : Mathematica, Maple, Axiom
• 1994 : Courses on using parallel machines in computational chemistry softwares

Languages

• English : written and spoken
• French  : bilingual
• Arabic   : native language

Scientific publications

1. Integrals over B functions basis set : I. Three  center molecular integrals, a numerical study.

A. Bouferguene, M. Fares and D. Rinaldi. J. Chem. Phys. 100, 8156(1994).      Abstract

2. Convergence accelerators in the computation of molecular integrals over Slater type basis functions in the two-range one center expansion method

A. Bouferguene and M. Fares. Phys. Rev. E, 49, 3462(1994).      Abstract

3. Some convergence aspects of the one-center expansion methods

A. Bouferguene and M. Fares. Int. J. Quantum Chem. 51, 345(1994).      Abstract

4. Numerical study of the three-center one electron nuclear attraction integral over the ETF basis set.

M. Fares and A. Bouferguene. Poster in the first congress of International Society for Theoretical Chemical Physics held in Girona, Spain, June 1993.      Abstract

5. A method for evaluation of the three-center two-electron integrals over Slater type functions.

M. Fares, A. Bouferguene and D. Rinaldi. Poster in the first Europeen Congress of Computational Chemistryheld in Nancy, France, May 1994.     Abstract

6. STOP! : An SCF package for triatomic systems with Slater type orbitals.

A. Bouferguene, M. Fares and P.E. Hoggan. Poster in 8th International Congress of Quantum Chemistry, Prague, June 1994.    Abstract

Reaserch interests

The aim of my Ph.D. thesis was the test of hydrogen-like basis functions in quantum and computational chemistry. This work has required the computation of one- and two-electron integrals on many centers over the exponential basis functions such Slater type orbitals, B functions and the Sturmian functions for linear molecules. The hydrogen-like functions was writen as a series of exponential functions. The code was implemented in the Alchemy package from IBM -San Jose reseach center made by M. Yoshimine and D. McLean.

The computation of such integrals, efficiently and fastly, has required the use of fast numerical analysis methods and symbolic algebra packages (Axiom and Maple) which were a helpful tools to achieve this work. We compared energies and some basic properties of a few simple molecules obtained with exponential to that obtained with gaussian functions. The results were very encouraging to continue exploring the exponential type functions in order to generalize this scheme to non linear-molecules.

We have elaborated an independent SCF ab initio  package for general triatomic systems using Slater type orbitals.We have added a geometry optimization algorithms and an optimized standard basis set of Slater type functions.

During my post-doctoral position at the theoretical chemistry laboratory of Nancy, I have studied with Dr J. Angyan the polarisation effect of a solvent on simple molecules and ions. The method used was a combination of ab initio (Gaussian) method and molecular dynamic (Moldyn).

I am familiar with :

• The use of molecular modeling packages such Insight.
• Programming languages like : Fortran, C/C++ on RS6K, Iris and Pc (Windows)
• Maintain and updates of softwares with a group of developers.
• Local network of workstations on Unix : installation and configuration

Computer science background

• Operating systems : Unix, MVS, VM, Windows NT
• Languages : Fortran, C/C++, VisualBasic
• Chemistry packages : Gaussian, Insight II, Mopac, Moldyn, Geomos, Alchemy II
• Internet : HTML, JavaScript, FrontPage

Other intersts

HVAC : Heating, Ventilation and Air Conditionning

Sports : Soccer, Basketball, Jogging

References

• Prof. J.-L. Rivail
• Dr  B. Maigret
• Dr  D. Rinaldi
• Dr  J. Angyan

For further details email me at : [email protected]

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