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 Karafiloglou Padeleimon, Professor
Laboratory: Quantum and Computational Chemistry
 
 
 
ARISTOTLE
UNIVERSITY OF THESSALONIKI
DEPARTMENT OF CHEMISTRY
54124, THESSALONIKI
PHONE:+30 2310 997703
karafilo@chem.auth.gr
 
 
 
Research Areas
  • Quantum Chemistry
  • Development of algorithms and software for Quantum Chemistry.
  • Second Quantization, generalized Density Operators, generalized Poly-electron Population Analysis, and (VB-like) Resonance Structures from usual MOs.
  • Investigation of fundamental chemical concepts (ionicity/covalency, (de)localization, (hyper)conjugation  etc) inside an electric field, and rules to predict the behavior of molecular devices in these fields.
  • Students' misconceptions and comprehension of  fundamental chemistry concepts as Lewis and Pauling's resonance structures, ionicity/covalency, (de)localization, (hyper)conjugation) and chemical bonding.
  • Development and elaboration of new algorithms for poly-electron analysis: Developing the program NBO-7 in collaboration with the team of Professor F. Weinhold (nbo6.chem.wisc.edu/team.htm).
 
 Selected Publications
1. P. Papanikolaou , P. Karafiloglou  
"Investigating Sigma Bonds in an Electric Ffield from the Pauling' s Perspective: The Behavior of Cl-X and H-X (X=C,Si) Bonds ", Theor. Chem. Accounts , DOI:, -, (2010)
2. P. Karafiloglou  
"An Efficient Generalized Polyelectron Population Analysis in Orbital Spaces: The Hole-Expansion Methodology", J. Chem. Phys., 130, 164103, (2009)
3. P. Karafiloglou  
"Extracting Covalent and Ionic structures from Usual Delocalized Wave Functions: The Electron-Expansion Methodology", J. Chem. Phys, 130, 8839, (2008)
4. P. Karafiloglou, P. Papanikolaou  
"The Role of Ionic Structures in the Response of a Non-Polar Molecule to an Electric Field", Chem. Phys., 342, 288, (2007)
5. P. Karafiloglou , R.D. Harcourt  
"Aspects of Three-Electron Two-Centre, Four-Electron Three-Centre and Six-Electron Five-Centre Bonding in Cycloimmonium Ylides", J. Mol. Structure (Theochem), 729, 155, (2005)
6. P. Karafiloglou , C. Panos  
"Order of Coulomb and Fermi pairs: application in a π-system", Chem. Phys. Lett., 389, 400, (2004)
7. P. Karafiloglou  
"Looking at Chemical Bonding from Coulomb and Exchange Correlations in NAOs", J. Phys. Chem. A, 105, 4524, (2004)
8. P. Karafiloglou , G. Surpateanu  
"Three-Electron Two-Center Bonding in Cycloimmonium Ylides", Int. J. Quantum Chem., 98, 456, (2004)
9. P. Karafiloglou , J.P. Launay  
"Comparing Electron (De)Localization in the Through Benzene and Anthracene Charge Transfer", Chem. Phys., 289, 231, (2003)
10. P. Karafiloglou  
"Control of Delocalization and Structural Changes by means of an Electric Field", J. Comput. Chem,, 27, 1883, (1991)
 
 Research Projects
1. Responsible for the Greek participation to the European project CHRX-CT94-0538 «Electron and Energy Transfer in Model Systems and their Implication for Molecular Electronics».
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 Co-operation with other institutions
1. University of Wisconsin-Madison - Theoretical Chemistry Institute and Department of Chemistry
USA
2. University of Sevilla – Chemistry Department
Spain
3. University of Dunkerque – Chemistry Department
France
4. Centre d’Elaboration de Materiaux et d’Etudes Structurales (CEMES)-Toulouse
France
5. University of Melbourne- School of Chemistry
Ausralia
6. University of Tunis-El Manar
Τunisia
7. Aristotle University - Department of Physics
Greece
 
 Books
1. Biocoordination Chemistry, Vol. II
D. Kessisoglou, P. Akrivos, P. Aslanidis, P. Karafiloglou, E. Dendrinou-Samara, Pages:352 (2006)
 
   
  School of Chemistry
Aristotle University of Thessaloniki