- About
- Selected Publications
Associate Professor, Institute of Chemistry, Department of Organic Chemistry, ELTE
Research Associate, Department of Organic Chemistry, ELTE
Member of the Virtual Research Institute of Drug Design (VRIDD)
Ph.D. (C.Sc.) ELTE and Hungarian Academy of Sciences (MTA)
M.Sc. Eötvös Loránd University (ELTE)
Contributions to Gaussian: Geometry Optimization Methods
Research Interests
- Coordinate systems and optimization methods for modeling large molecules
- Numerical methods and program development in the field of geometry
optimization - Conformational analysis by computational methods
- Conformational analysis by chiroptical methods
- Distance geometry problems in chemical structure determination
- Application of theoretical methods for solving problems of chemical interests
- Ö. Farkas and H. B. Schlegel, “Methods for optimizing large molecules – Part III. An improved algorithm for geometry optimization using direct inversion in the iterative subspace (GDIIS)” Phys. Chem. Chem. Phys. 4, (2002), 11-15
- M. Torrent, T. Vreven, D.G. Musaev, K. Morokuma, Ö. Farkas and H.B. Schlegel, “Effects of the protein environment on the structure and energetics of active sites of metalloenzymes. ONIOM study of methane monooxygenase and ribonucleotide reductase”, J. Am. Chem. Soc. 124, (2002), 192-193
- Andrew D. Daniels, Gustavo E. Scuseria, Ö. Farkas and H. B. Schlegel,”Geometry optimization of kringle 1 of plasminogen using the PM3 semiempirical method” Int. J. Quant. Chem. 77, (2000), 82
- Ö. Farkas and H. B. Schlegel, “Methods for optimizing large molecules. II. Quadratic search” J. Chem. Phys. 111, (1999), 10806
- Ö. Farkas and H. B. Schlegel, “Methods for optimizing large molecules. I. An O(N2) algorithm for solving systems of linear equations for coordinate transformationsin quantum chemical geometry optimization” J. Chem. Phys. 109, (1998), 1700-1704
- I. Pallagi, A. Toró and Ö. Farkas, “The mechanism of the Gibbs reaction. Part 2: Indophenol formation via Radical Electrophilic Aromatic Substitution (SREAr) on phenols” J. Org. Chem. 59, (1994), 6543
- A. Csámpai and Ö. Farkas, “The effect of conformational equilibrium on rate of reactions involving neighbouring group particpation” Tetrahedron 48, (1992), 1507
Last update: 10 February 2023
