| University of Sofia, Faculty of Chemistry Blvd. J. Bourchier 1, 1126 Sofia, Bulgaria (02) 8161 338 (02) 962 54 38 e-mails: gnv@chem.uni-sofia.bg, Vayssilov@abv.bg |
Education and academic degrees
2009
D.Sc. in Theoretical chemistry, University of Sofia "St. Kliment Ohridski"
1994
Ph.D. in Organic chemistry, University of Sofia "St. Kliment Ohridski"
1983-1988
M.Sc. in Chemistry; Specialization on Chemical Physics and Theoretical Chemistry, University of Sofia "St. Kliment Ohridski", Faculty of Chemistry, Sofia
Professional experience
2009-
Professor, University of Sofia "St. Kliment Ohridski"
2005-
Head of the Laboratory of Organic Catalysis and Chromatography, University of Sofia "St. Kliment Ohridski", Department of Organic Chemistry
2003-2009
Associate Professor, University of Sofia "St. Kliment Ohridski"
2003-2004
Vice dean responcible for the research and PhD programs, University of Sofia "St. Kliment Ohridski", Faculty of Chemistry
1998-2000
Humboldt research fellow, Technical University of Munich, Faculty of Chemistry
1994-2003
Chief Assistant Professor, University of Sofia "St. Kliment Ohridski"
1993-1994
Senior Assistant Professor, University of Sofia "St. Kliment Ohridski"
1989-1993
Assistant Professor, University of Sofia "St. Kliment Ohridski", Faculty of Chemistry
Teaching
- Applied Quantum Chemistry for Bachelor students in Computer chemistry
- Hybrid QM/MM methods for MSc students in Computational chemistry
- Zeolites and mesoporous materials in high technologies for MSc students in Organic materials for high technologies
- “Organic chemistry” I for Bachelor students in Chemistry and Informatics
Research interests
Computational modeling of:
- Active sites (ions, clusters, defects, etc.) in zeolites and microporous materials;
- Heterogeneous catalytic systems, metal or oxide clusters, solid surfaces and materials;
- Structure, properties and reactivity of organic and bioorganic molecules.
Publications
64 scientific publications and 5 book chapters
> 900 citations; H index 16
Awards and memberships
Research fellowship of the Alexander von Humboldt Foundation, 1998-2000
President of the Federation of European Zeolite Associations, FEZA, 2011-
President of Bulgarian Zeolite Association, 2007-
Vice-president of the Humboldt Union in Bulgaria, 2007-
Member of Bulgarian Catalytic club
Other professional activities
Referring and expert activities
Referee of J. Am. Chem. Soc.; Chem. Comm.; J. Catal.; J. Phys. Chem.; Langmuir; Phys. Chem. Chem. Phys.; Int. J. Quantum Chem.; J. Molec. Catal., Chem. Commun.
Referee for PhD theses, national research projects and competitions
Expert for FP7 program
Expert for the National agency for evaluation and accreditation
Co-editor of the book series “Topics in Chemistry and Material Science” (vol. 1-4)
Guest editor of two special issues of the International Journal of Quantum Chemistry
Scientific Secretary of the Faculty Scientific Council, Faculty of Chemistry, 2004-2007.
Member of the Specialized Scientific Council on Theoretical and Computational Chemistry, 2007-2010
Member of the Faculty Scientific Council, Faculty of Chemistry, 2003-
Chairman or co-chairman of the following events
Humboldt Research Conference on Computational Chemistry, Veliko Turnovo, Bulgaria, 2002
2nd Humboldt Conference on Computational Chemistry, Nessebar, Bulgaria, 2004
International Symposium “Catalytic processes on advanced micro- and mesoporous materials”, Nessebar, 2005
Symposium “Fundamental and theoretical aspects of Catalysis”, part of the 7th EuropaCat congress, Sofia, Bulgaria, 2005
3rd Humboldt Conference on Computational Chemistry, Varna, Bulgaria, 2006
International Symposium on Organic Chemistry, Sofia, 2006
2nd International Symposium on Advanced Micro- and Mesoporous Materials, Varna, 2007
XII International conference on theoretical aspects of Catalysis, ICTAC-12, Varna 2008
2nd International Symposium on Organic Chemistry, Sofia, 2008
3rd International Symposium on Advanced Micro- and Mesoporous Materials, Albena, 2009
4th Humboldt Conference on Computational Chemistry, Varna, Bulgaria, 2010
3rd International Symposium on Organic Chemistry, Sofia, 2010
National Chemistry Conference for Undergraduate and PhD Students, Sofia, since 2002
Member of the International advisory board of IV FEZA conference, Paris, 2008
Short visits abroad
2010 Visiting Scholar, University of Barcelona
2009 Visiting Scholar, University of Barcelona
2005 Visiting Scholar, Department of Chemistry, Technical University of Munich
2004 Visiting Scholar, Department of Chemistry, Technical University of Munich
2003 Visiting Scholar, Institute of Physical and Theoretical Chemistry, Technical University of Munich
2002 Expert visit, Berkley National Lab, Berkley, USA, Expert visit grant from NATO
1996 Visiting Scholar, Laboratory of Inorganic Chemistry and Catalysis, Technical University of Eindhoven, Individual grant from TEMPUS program
1995 Visiting Scholar, Department of Physics, University of Leipzig
Scientific publications
Chapters in books
5. G. N. Vayssilov, H. A. Aleksandrov, G. P. Petrova, P. St. Petkov,
“Computational Modelling of Nanoporous Materials”
Chapter 8 in Ordered Porous Solids, Valchev, Mintova, Tsapacis (Editors), Elsevier, Amsterdam, 2008, p. 209-236.
4. N. Rösch, V.A. Nasluzov, K.M. Neyman, G. Pacchioni and G.N. Vayssilov
“Supported metal species and adsorption complexes on metal oxides and in zeolites: Density functional cluster model studies”
Chapter 11 of Computational Material Sciences 15, J. Leszczynski (editor) Elsevier, Amsterdam, 2004, p. 367 – 450.
3. N. Rösch, G. N. Vayssilov, and K. M. Neyman
"Density Functional Model Cluster Studies of Metal Cations, Atoms, Complexes and Clusters in Zeolites"
in Nanostructured Host/Guest Systems, F. Laeri et al. (editors), Wiley-VCH, 2003, 339-357.
2. G. N. Vayssilov
"Vibrational Interactions at the Vapor-Metal Oxide Interface"
Chapter 10 in Oxide Surfaces, J. A. Wingrave (editor), Marcel Dekker, New York, 2001, pp. 411-457.
1. G. N. Vayssilov
"Quantum Chemical Modeling the Location of Extraframework Metal Cations in Zeolites"
Chapter 2 in Theoretical Aspects of Heterogeneous Catalysis, M. A. C. Nascimento (editor), Kluwer, Dordrecht, 2001, pp. 29 - 38.
Research papers and reviews in journals and conference proceedings
2010
64. Annapaola Migani, Georgi N. Vayssilov, Stefan T. Bromley, Francesc Illas, and Konstantin M. Neyman
“Dramatic reduction of the oxygen vacancy formation energy in ceria particles: A possible key to their remarkable reactivity at the nanoscale”
Journal of Materials Chemistry, 20, 10535-10546 (2010).
63. Miroslav A. Rangelov, Galina P. Petrova, Vihra M. Yomtova, Georgi N. Vayssilov
“Catalytic Role of Vicinal OH in Ester Aminolysis: Proton Shuttle versus Hydrogen Bond Stabilization”
The Journal of Organic Chemistry 75, 6782–6792 (2010).
62. Miroslav A. Rangelov, Galina P. Petrova, Vihra M. Yomtova, Georgi N. Vayssilov
“Hierarchical Approach to Conformational Search and Selection of Computational Method in Modeling the Mechanism of Ester Ammonolysis”
Journal of Molecular Graphics and Modelling, 29, 246-255 (2010).
61. Annapaola Migani, Georgi N. Vayssilov, Stefan T. Bromley, Francesc Illas, and Konstantin M. Neyman
“Greatly facilitated oxygen vacancy formation in ceria nanocrystallites”
Chemical Communications, 46, 5936-5938 (2010).
60. Galina P. Petrova, Georgi N. Vayssilov, and Notker Rösch
“Redox Behavior of Small Metal Clusters with Respect to Hydrogen. The Effect of the Cluster Charge from Density Functional Results”
Physical Chemistry Chemical Physics, 12, 11015-11020 (2010).
59. Hristiyan A. Aleksandrov and Georgi N. Vayssilov.
“Theoretical investigation of ethane dehydrogenation on cationic Zn species in ZSM-5 zeolites—The second Al center in vicinity of the cation is essential for the accomplishment of the complete catalytic cycle”
Catalysis Today, 152, 78–87 (2010).
58. Petko St. Petkov, Galina P. Petrova, Georgi N. Vayssilov, and Notker Rösch.
“Saturation of Small Supported Metal Clusters by Adsorbed Hydrogen. A Computational Study on Tetrahedral Models of Rh4, Ir4, and Pt4”
The Journal of Physical Chemistry C, 114, 8500–8506 (2010).
2005 - 2009
57. Alexei M. Shor, Elena A. Ivanova Shor, Svetlana Laletina, Vladimir A. Nasluzov, Georgi N. Vayssilov, and Notker Rösch.
“Effect of the size of the quantum region in a hybrid embedded-cluster scheme for zeolite systems”
Chemical Physics, 363, 33-41 (2009).
56. Galina P. Petrova, Georgi N. Vayssilov, and Notker Rösch.
“Hydrogen adsorption on zeolite-supported tetrairidium clusters. Thermodynamic modeling from density functional calculations”
The Journal of Physical Chemistry C, 112, 18572–18577 (2008).
55. Petko St. Petkov, Georgi N. Vayssilov, Sven Krüger, and Notker Rösch.
“CO Coordination at XNi4 Clusters with Impurities X = H, C, O. A Density Functional Study”
The Journal of Physical Chemistry A, 112, 8523-8528 (2008).
54. Petko St. Petkov, Georgi N. Vayssilov, Sven Krüger, and Notker Rösch.
“Density functional study of Ni6 clusters containing impurity atoms”
Chemical Physics, 348, 61-68 (2008).
53. A. M. Shor, E. A. Ivanova Shor, V. A. Nasluzov, G. N. Vayssilov, N. Rösch.
“First Hybrid Embedding Scheme for Polar Covalent Materials Using an Extended Border Region to Minimize Boundary Effects on the Quantum Region”
Journal of Chemical Theory and Computation, 3, 2290-2300 (2007).
52. Galina P. Petrova, Georgi N. Vayssilov, and Notker Rösch.
“Density Functional Study of Hydrogen Adsorption on Tetrairidium Supported on Hydroxylated and Dehydroxylated Zeolite Surfaces”
The Journal of Physical Chemistry C, 111, 14484-14492 (2007).
51. Galina P. Petrova, Georgi N. Vayssilov, and Notker Rösch,
“Density Functional Modeling of Reverse Hydrogen Spillover on Zeolite-Supported Tetrairidum Clusters”
Chemical Physics Letters, 444, 215-219 (2007).
50. E. A. Ivanova Shor, V. A. Nasluzov, A. M. Shor, G. N. Vayssilov, N. Rösch.
“Reverse Hydrogen Spillover onto Zeolite-Supported Metal Clusters: An Embedded Cluster Density Functional Study of Models M6 (M = Rh, Ir, Au)”,
The Journal of Physical Chemistry C 111, 12340-12351 (2007).
49. Elena Ivanova, Mihail Mihaylov, Hristiyan A. Aleksandrov, Marco Daturi, Frederic Thibault-Starzyk, Georgi N. Vayssilov, Notker Rösch, and Konstantin I. Hadjiivanov
“Unusual Carbonyl-Nitrosyl Complexes of Rh2+ in Rh-ZSM-5: A Combined FTIR Spectroscopy and Computational Study”
The Journal of Physical Chemistry C 111, 10412-10418 (2007).
48. Petko St. Petkov, Georgi N. Vayssilov, Sven Krüger, and Notker Rösch
“Influence of Single Impurity Atoms on the Structure, Electronic, and Magnetic Properties of Ni5 Clusters
The Journal of Physical Chemistry A 111, 2067-2076 (2007).
47. Nevena I. Petkova, Rositca D. Nikolova, Anka G. Bojilova and Georgi N. Vayssilov
“Influence of BH3 and alkaline cation released from the reduction agent on a tandem reduction/acylation reaction - a computational study”
International Journal of Quantum Chemistry, 107, 1814-1825 (2007).
46. Hristiyan A. Aleksandrov, Georgi N. Vayssilov, and Notker Rösch.
“Heterolytic dissociation and recombination of H2 over Zn,H-ZSM-5 zeolites - a density functional model study”
J. Molec. Catal. A Chemical 256, 149-155 (2006).
45. Miroslav A. Rangelov, Georgi N. Vayssilov, Vihra M. Yomtova and Dimiter D. Petkov
“The Syn-Oriented 2-OH Provides a Favorable Proton Transfer Geometry in 1,2-Diol Monoester Aminolysis: Implications for the Ribosome Mechanism”
Journal of the American Chemical Society, 128, 4964-4965 (2006).
44. Petko St. Petkov, Georgi N. Vayssilov, Sven Krüger, and Notker Rösch
“Structure, stability, electronic and magnetic properties of Ni4 clusters containing impurity atoms”
Phys. Chem. Chem. Phys., 8, 1282–1291 (2006).
43. Miroslav A. Rangelov, Georgi N. Vayssilov, Dimiter D. Petkov
“Quantum Chemical Model Study of the Acyl Migration in 2`(3`)-Formylnucleosides”
International Journal of Quantum Chemistry, 106, 1346-1356 (2006).
42. Nevena Petkova, Georgi N. Vayssilov, Rositca Nikolova, and Anka Bojilova
“Theoretical elucidation of the regioselectivity in a tandem 1,4-hydride addition / acylation of diethylphosphonocoumarin”
J. Molec. Str. THEOCHEM, 759, 177-187 (2006).
41. Georgi N. Vayssilov
“High Level Computational Modeling – a Successful Approach to the Understanding the Behavior and Design of New Materials
in “Advances in Bulgarian Science”, Published by NACID, Sofia, 2005, pp. 7-18
40. R. Ch. Deka, V. A. Nasluzov, E. A. Ivanova Shor, A. M. Shor, G. N. Vayssilov, N. Rösch
“Comparison of All Sites for Ti Substitution in Zeolite TS-1 by an Accurate Embedded Cluster Method”
The Journal of Physical Chemistry B, 109, 24304-24310 (2005).
39. G. N. Vayssilov and N. Rösch
“Reverse Hydrogen Spillover in Supported Subnanosize Clusters of the Metals of Groups 8 to 11. A Computational Model Study”
Phys. Chem. Chem. Phys., 7, 4019-4026 (2005).
38. C. Bussai, S. Krüger, G. N. Vayssilov, N. Rösch
“The Cluster Ir4 and its Interaction with a Hydrogen Impurity. A Density Functional Study”
Phys. Chem. Chem. Phys., 7, 2656-2663 (2005).
37. E. A. Ivanova Shor, A. M. Shor, V. A. Nasluzov, G. N. Vayssilov, N. Rösch
“Effects of the aluminum content of a zeolite framework: A DFT/MM hybrid approach based on cluster models embedded in an elastic polarizable environment”
Journal of Chemical Theory and Computation, 1, 459-471 (2005).
36. Hristiyan A. Aleksandrov, Georgi N. Vayssilov, and Notker Rösch
“Theoretical investigation of Zn-containing species in pores of ZSM-5 zeolites”
Studies of Surface Science and Catalysis, 158A, 593-600 (2005).
35. Miroslav A. Rangelov, Georgi N. Vayssilov, Vihra M. Yomtova, Dimiter D. Petkov
“Theoretical Study of the o-OH Participation in Catechol Ester Ammonolysis”
Organic & Biomolecular Chemistry, 3, 737 – 744 (2005).
2000 - 2004
34. K. M. Neyman, G. N. Vayssilov, N. Rösch
“Transition Metal Clusters and Supported Species with Metal-Carbon Bonds from First-Principles Quantum Chemistry”
Journal of Organometallic Chemistry, 689, 4384-4394 (2004).
33. Hristiyan A. Aleksandrov, Georgi N. Vayssilov, Notker Rösch
“Theoretical investigation of the coordination of N2 ligands to the cluster Ni3”
The Journal of Physical Chemistry A, 108, 6127-6144 (2004).
32. G. N. Vayssilov and N. Rösch
“Free and Zeolite-Supported Hexarhodium Clusters Affected by Adsorbed Light Atoms”
The Journal of Physical Chemistry B, 108, 180-197 (2004).
31. V. A. Nasluzov, E. A. Ivanova, A. M. Shor, G. N. Vayssilov, U. Birkenheuer, and N. Rösch
“Elastic Polarizable Environment Cluster Embedding Approach for Covalent Oxides and Zeolites Based on a Density Functional Method”
The Journal of Physical Chemistry B, 107, 2228 – 2241 (2003).
30. G. N. Vayssilov, B. C. Gates, and N. Rösch
“Oxidation of Supported Rhodium Clusters from Surface Hydroxyl Groups of the Support”
Angewandte Chemie, Int. Edition, 42, 1391 - 1394 (2003).
29. Konstantin I. Hadjiivanov and Georgi N. Vayssilov
"Characterization of Oxide Surfaces and Zeolites by Carbon Monoxide as an IR Probe Molecule"
Advances in Catalysis, 47, 307-511 (2002).
28. Rositca D. Nikolova, Georgi N. Vayssilov, Nestor Rodios, and Anka Bojilova
"Regio- and Stereoselective [2+2] Photodimerization of 3-Substituted 2-Alkoxy-2-oxo-2H-1,2-benzoxaphosphorines"
Molecules 7, 420-432 (2002).
27. Georgi N. Vayssilov and Notker Rösch
"A new interpretation of the IR bands of supported Rh(I) monocarbonyl complexes"
Journal of the American Chemical Society, 124, 3783 - 3786 (2002).
26. Georgi N. Vayssilov and Notker Rösch
"Determination of the Basicity of Alkali-Exchanged Molecular Sieves",
Physical Chemistry Chemical Physics, 4, 146 - 148 (2002).
25. Georgi N. Vayssilov and Notker Rösch
"Influence of Alkali and Alkaline Earth Cations on the Brønsted Acidity of Zeolites"
The Journal of Physical Chemistry B, 105, 4277 - 4284 (2001).
24. J. F. Goellner, B. C. Gates, G. N. Vayssilov, and N. Rösch
"Structure and Bonding of a Site-Isolated Transition Metal Complex: Rhodium Dicarbonyl in Highly Dealuminated Zeolite Y"
Journal of the American Chemical Society 122, 8056 - 8066 (2000).
23. G. N. Vayssilov, J. A. Lercher, N. Rösch
"Interaction of Methanol with Alkali-Exchanged Molecular Sieves. II. Density Functional Study"
The Journal of Physical Chemistry B 104, 8614 - 8623 (2000).
22. G. N. Vayssilov, A. Hu, U. Birkenheuer, N. Rösch
"Dinitrogen as Probe Molecule of Alkali-Exchanged Zeolites. A Density Functional Study"
Journal of Molecular Catalysis A 162, 135 - 145 (2000).
1991 - 1999
21. G. N. Vayssilov, M. Staufer, T. Belling, K. M. Neyman, H. Knözinger and N. Rösch.
"Density functional studies of alkali-exchanged zeolites. Cation location at six-rings of different aluminium content",
Journal of Physical Chemistry B, 103, 7920 - 7928 (1999).
20. G. N. Vayssilov and N. Rösch.
"Density functional studies of alkali-exchanged zeolites. Basicity and core level shifts of framework oxygen atoms."
Journal of Catalysis, 186, 423 - 432 (1999).
19. G. N. Vayssilov and R. A. van Santen
"Catalytic activity of titanium silicalites - A DFT study"
Journal of Catalysis, 175, 170 - 174 (1998).
18. G. N. Vayssilov
"Theoretical modelling of propane partial oxidation over titanium silicalites"
in Catalytic Activation and Functionalisation of Light Alkanes, E. G. Derouane et al. (Eds.), Kluwer, Dordrecht, 1998, pp. 439 - 445.
17. Z. Popova, G. N. Vayssilov and K. Genov
"On the mechanisms of organic compounds oxidation with hydrogen peroxide over titanium silicalites"
Annuaire de l'Universite de Sofia, 90, 221 - 236 (1998).
16. G. N. Vayssilov
"Vibrational Interactions and Transformations of Ethylene and Acetylene on Metal Surfaces"
Annuaire de l'Universite de Sofia, 90, 195 - 202 (1998).
15. G. N. Vayssilov
"Structural and Physico-Chemical Features of Titanium Silicalites"
Catalysis Reviews - Science and Engineering, 39, 209 - 251 (1997).
14. G. N. Vayssilov, Z. Popova, S. Bratinova and A. Tuel
"Liquid Phase Oxidation of Alkylaromatic Hydrocarbons over Titanium Silicalites"
Studies of Surface Science and Catalysis, 110, 909 - 918 (1997).
13. G. N. Vayssilov, Z. Popova and A. Tuel
"Catalytic Oxidation of Anisole over Titanium Silicalite-1"
Chemical Engineering and Technology, 20, 333 - 337 (1997).
12. G. N. Vayssilov, Z. Popova, I. Topalova, M. Yankov and L. Dimitrov
"Oxidation of Aromatic Compounds in Presence of Titanium Silicalite TS-1"
in Proceedings of the 8th International Symposium on Heterogeneous Catalysis, A. Andreev et al. (Eds.), Institute of Catalysis, BAN, Sofia, 1996, pp. 541 - 546.
11. G. N. Vayssilov
"Theoretical Models for Description of the Gas-Solid Surface Vibrational Interactions"
Advances in Colloid and Interface Science, 57, 123 - 159 (1995).
10. G. N. Vayssilov, M. Yankov, Z. Popova and L. Dimitrov
"Partial Oxidation of Activated Aromatics on Molecular Sieve Catalysts"
in Catalysis of Organic Reactions, M. G. Scaros and M. L. Prunier (Eds.), Marcel Dekker, New York, 1994, pp. 493 - 496.
9. G. N. Vayssilov
"Structure and catalytic transformation of lower hydrocarbons on single-crystal surfaces of transition metals"
Advances in Colloid and Interface Science, 47, 25 - 57 (1993).
8. G. N. Vayssilov
"Effect of Vibrational Interaction on the Rate of Dissociation of Adsorbed Molecules - Ethene on Nickel Surface"
Journal of the Chemical Society, Faraday Transactions, 89, 2049 - 2053 (1993).
7. G. N. Vayssilov
"Influence of the Solid Surface Vibrations on the Rate Constants of Surface Reactions"
Advances in Colloid and Interface Science, 43, 51 - 85 (1993).
6. G. N. Vayssilov, M. Yankov and A. Hamid
"Para-selective Alkylation of Toluene with Methanol over ZSM-5 Zeolites - a Kinetic Model"
Applied Catalysis A, 94, 117 - 130 (1993).
5. R. Tsekov and G. Vayssilov
"Quantum Brownian Motion and Classical Diffusion"
Chemical Physics Letters, 195, 423 - 426 (1992).
4. G. N. Vayssilov
"Interaction between Surface Phonons and Bond Vibrations of Molecule Adsorbed Perpendicularly to the Solid Surface"
Journal of the Chemical Society, Faraday Transactions, 88, 1627 - 1630 (1992).
3. R. Tsekov and G. Vayssilov
"Memory Effect on Pre-exponential Factor of Rate Constant for Dissociation of Adsorbed Molecules"
Journal of Physical Chemistry, 96, 3452 - 3454 (1992).
2. G. Vayssilov and R. Tsekov
"Temperature Dependence of Rate Constant for Dissociation of Adsorbed Molecules"
Chemical Physics Letters, 188, 497 - 500 (1992).
1. G. Vayssilov and R. Tsekov
"Energy Transfer in Adsorbed Molecule - Solid Surface Vibration Interactions"
Surface Science, 255, 355 - 360 (1991).