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Institute of Chemistry, The Hebrew University
Dr. David Danovich
h-index: 34 publication: 124 (Web of Knowledge)

Dr. David Danovich

The Institute of Chemistry,
The Hebrew University, Jerusalem, 9190401, Israel
Home:(+972)-2-6793503|| Work: (+972)-2-6586934 || FAX:(+972)-2-6584033
http://yfaat.ch.huji.ac.il/david.html || david.danovich@huji.ac.il
PDF (January 20, 2021)

A. Education*

1. Irkutsk StateUniversity (Russia): Ph.D., Quantum Chemistry, 1989.
2. Irkutsk StateUniversity (Russia): Physics, Specialization - Space Physics, 1982.

B. Occupation Experience*

1. Senior Computational Chemist and Senior Scientific Programmer (Including UNIX, LINUX system administration, The Institute of Chemistry, The Hebrew University, Israel: 1992-present.
2. Post-Doctoral Research Fellow, Technion-Israel Institute of Tecnology, Haifa, Israel (with Prof. Y.Apeloig): 1990-1992.
3. Research Associate, Institute of Organic Chemistry, Irkutsk, Russia: 1982-1990.
4. Graduate Student, University of Irkutsk: 1977-1982.

D. Research Interests*

1. Design and implementation of codes for quantum mechanical computations.
2. Ab initio and semiempirical molecular orbital calculations.
3. Ab initio valence bond calculations.
4. Development of theoretical models for chemical systems.

F. Developed Quantum Chemistry Programs*

1. OVGF(SEMI), QCPE Bulletin (USA), 11, N2 (1991) 31.
2. MOPAC 93, New Functionalities (MOPAC 93 Manual, p. 7), Fujitsu Limited.
3. AMPAC 5.0, (AMPAC 5.0 Manual, p. iii), Semichem Inc, USA.

I. Publications: 124*

K. References*

1. Yitzhak Apeloig (Israel)
2. Sason Shaik (Israel)
3. Philippe Hiberty (France)
4. Vyacheslav Zakrzewski (USA)

* See attached supplement for more complete information.

Dr. David Danovich

Supplemental Information
The Institute of Chemistry,
The Hebrew University, Jerusalem, 9190401, Israel
Home:(+972)-2-6793503|| Work: (+972)-2-6586934 || FAX:(+972)-2-6584033
http://yfaat.ch.huji.ac.il/david.html || david.danovich@huji.ac.il
January 14, 2021

Personality

1. Date of Birth                        June 29, 1959

2. Place of Birth                       Irkutsk, Russia

3. Marital Status                       Married + two childrens

4. Home address                         Nissan Harpaz st., 4/9, Jerusalem, Israel

5. Health                               Excellent

A. Education

1. Irkutsk State University, Irkutsk, Russia: Ph.D. - Quantum Chemitry, 1989. Dissertation: "Quantum Chemical Investigation of the Electronic Structure of the 1-vinylazoles and their complexes".
2. Irkutsk State University, Irkutsk, Russia: B.Sc. in Physics, Specialization in Space Physics, 1982.
3. High School; Irkutsk, Russia, 1977.

B. Occupational Experience

1. Senior Computational Chemist and Senior Scientific Programmer (Including UNIX and LINUX system administration), The Institute of Chemistry, The Hebrew Univeristy, Israel: 1992-present (Research projects with Professors S. Shaik, B.R.Gerber, R. Kosloff, Y. Haas, V. Buch).
2. Post-Doctoral Research Fellow, (with Prof. Y. Apeloig, Technion-Israel Institute ofTecnology, Haifa, Israel: 1990-1992. Duties: Chemical applications, program and method development of semiempirical and ab initio molecular orbital calculations).
3. Research Associate, Laboratory for Physical Organic Chemistry, Institute of Organic Chemistry, Irkutsk, Russia: 1982-1990.
4. Graduate Student, University of Irkutsk: 1977-1982.

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C. Scientific Accomplishments and Expertise

1. Developed an original approach for the explanation of the basicity of nitrogen heterocycles which link the physical and chemical parameters of the neutral molecule, the protonated, and the ionized forms: 1984-1989.
2. Developed, together with Prof. G. Zhidomirov's group, an approach for the description of isotropic chemical shifts in paramagnetic transition metal complexes which is based on the INDO approximation.
3. Developed an approach for calculating ionization potentials of large molecules which is based on Green's function technique using semiempirical approximation: 1987-1990.
4. Experience in calculations using IGLO (IGLO program) and LORG (RPAC program) ab initio methods and in interpreting NMR chemical shielding tensors: 1990-1992.
5. Extensive experience in using the "GAUSSIAN-03", "GAMESS-USA", "GAMESS-UK", "SPARTAN-4.1", "MOLCAS-4", "MOLPRO 2000.1", "JAGUAR 5.5" ab initioprograms for electronic structure calculations and thermochemistry of organic reactions (localization of transition states and excited states of the molecules). I also have experience in multiconfiguration self-consistent field (MCSCF), CASPT2, multireference configuration interaction (MRCI), relativistic effective core potentials and spin-orbit coupling calculations.
6. Experience in using and programming ab initio valence bond program "TURTLE".
7. Extensive experience in using and programming the "MOPAC" and "AMPAC6.0" semiempirical programs.

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D. Research Interests

1. Design and implementation of codes for quantum mechanical computations.
2. Ab initio and semiempirical molecular orbital calculations.
3. Ab initio valence bond calculations.
4. Development of general theoretical models for chemical systems.
5. Development of quantitative ab initio valence bond theory.

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E. Computer Expertise and Experience

1. Extensive system management and working experience on following platforms:

a) Compaq (Digital) Alpha:

1) ES-40 (4 EV6 CPUs, 50 GB disk, 1 GB RAM) - Digital Unix 4.0F (Two computers)
2) XP1000 ( EV6 CPU, 13 GB disk, 128 MB RAM) - Compaq True 64 Unix 5.0

and several small Digital workstations.

b) 4 different PCs with Windows XP and Windows 2003 OS and three clusters of 76 PC with RedHat Enterprise LINUX 4.3 OS (Pentium IV).

c) 5 different Macintosh computers including G4 and iMac series.

2. System administration with above mentioned computers including:

a) Installation and updating operation system including Compaq (Digital Unix), LINUX RedHat, Windows XP, MACOS 10.4.
b) Installation and maintenance Network Information System (NIS) with Compaq and Linix computers.
c) Installation and maintenance Network File System (NFS) with Compaq and Linux computers.
d) Installation and maintenance mail server system including sendmail and pop3 daemons.
e) Installation TCP/IP network protocol.
f) Appletalk and Netware networks management.

3. Installation and updating application programs including computational chemistry programs.

4. Programming expertise in: Fortran77, Fortran90, C and HTML-4.0.

5. Experience in developing the scientific programs in the field of the computational chemistry by using FORTRAN and C languages.

6. Experience in installation and maintenance WWW server.

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F. Programs

1. D. Danovich, QCPE Bulletin, 11, N 2 (1991) 31, OVGF(SEMI): Molecular Orbital Package for Outer Valence Green's Function Calculations Coupled with the MNDO, MNDOC, AM1 and PM3 Semiempirical approximations.
2. D. Danovich, MOPAC 93, New Functionalities (MOPAC 93 Manual, p. 7), Fujitsu Limited.
a) Ionization potentials are corrected using Green's Function techniques. The resulting I.P.s are generally more accurate than the conventinal I.P.s.
b) The point-group of the system is identified, and molecular orbitals are characterized by irreducible representation.
3. D. Danovich, AMPAC 5.0, (AMPAC 5.0 Manual, p. iii), Semichem Inc., USA.
a) The point-group of the system is identified, and molecular orbitals are characterized by irreducible representation.

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G. Presentations at Meetings and Symposia

1. 10th IUPAC Conference on Physical Organic Chemistry. Technion, Haifa, Israel, August 5-10, 1990, Abstarct PO-B-17.

D. Danovich. "Influence of the type and position of a substituent on the orbital structure of 2-, 3- and 4- substituted pyridines. OVGF(AM1) data"

2. 10th IUPAC Conference on Physical Organic Chemistry. Technion, Haifa, Israel, August 5-10, 1990, Abstarct PO-B-18.

D. Danovich and V.K.Turchaninov. "Basicity of nitrogen heterocucles. Relationship with the energy of their nonbonding electrons and with the energy of electronic reorganization upon ionization".

3. Chemistry on the InfoBahn (electronic poster), 210th ACS National meeting, Chicago, August 20-24, 1995, Division of Computers in Chemistry, poster 35.

D. Danovich and S. Shaik. "Ionization potentials and electron affinities of fullerenes. An OVGF approach".

4. Molecular Quantum Mechanics: Methods and Applications. An International Conference in Memory of Samuel Francis Boys and in Honour of Isaiah Shavitt. University of Cambridge, England, 3-7 September, 1995, C-21.

D. Danovich and S. Shaik. "Excited states of Li2. CASPT2 and VBSCF approaches"

5. 211th American Chemical Society National Meeting, Division of Computers in Chemistry, "Semiempirical Methods: Is there a Future?", New Orleans, LA, March 24-28, 1996, paper 137. (invited lecture)

D. Danovich. "NDDO Semiempirical Approximations coupled with Green's Function Technique - a Reliable Approach for Calculating Ionization Potentials."

6. Fourth World Congress of Theoretically Oriented Chemists-WATOC'96, Jerusalem, Israel, July 7-12, 1996. (contributed lecture)

D. Danovich and Sason Shaik. "Origins of the bonding in high spin Li clusters. A valence bond study of 3Li2 and 4Li3."

7. The 62th Meeting of the Israel Chemical Society, Haifa, February 3-5, 1997. (invited lecture)

D. Danovich, "Origins of the bonding in high spin Li clusters. A valence bond study"

8. The 66th Meeting of the Israel Chemical Society, Tel-Aviv, Israel, February 5-6, 2001. (invited lecture)

D. Danovich, F. Ogliaro, M. Karni, Y. Apeloig, D.L. Cooper and Sason Shaik. "Are C=Si and Si=Si bonds true triple bonds? A valence bond analysis"

9. The First Theoretical Meeting of the Israel Chemical Society, Jerusalem, Israel, October 9-10, 2002. (invited lecture)

D. Danovich. "An AB Initio Valence bond method - a reliable tool for describing the chemical bonds"

10. Seven World Congress of Theoretically Oriented Chemists-WATOC'05, Copetown, South Africa, January 16-21, 2005. (contributed lecture)

D. Danovich and Sason Shaik ""Triple Bonds of Carbon and Silicon - A Comparative Study"

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H. Languages

1. Russian - mother tongue
2. English - good oral and written knowledge, comfortable with writing scientific papers and presenting results at conferences.
3. Hebrew - fluently.

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I. Publication

1986-1992 1993-1997

1998 1999 2000 2001 2002

1986-1992

1.	D. Danovich, V. Zakrzewski and V. Voronov	"Subroutine Package for Calculating Molecular Structures by the Paramagnetic Additive Method" Journal of Structural Chemistry (USSR), 27, N 2 (1986) 320 (English translation).	T ext-PDF N/A
2.	A. Afonin, V. Voronov, M. Andriankov and D. Danovich	"Structure of Pyridine and Quinoline Vinyl Ethers According to Data from 1H and 13C NMR Spectra and Quantum Chemical Calculations" Bulletin of the Academy of Science of the USSR. Division of Chemical Science, 36 (1987) 279 (English translation).	Te xt-PDF N/A
3.	D. Danovich, V. Voronov, V. Zakrzewski and L. Baikalova	"Quantum-Chemical Study of the Electronic Structure and Geometry of 1-vinylimidazole Derivatives" Bulletin of the Academy of Science of the USSR. Division of Chemical Science, 36 (1987) 1855 (English translation).	T ext-PDF N/A
4.	D. Danovich, V. Voronov and L. Eskova	"Quantum-Chemical Study of the Electronic Structure and Geometry of 1-vinylpyrazole Derivatives" Bulletin of the Academy of Science of the USSR. Division of Chemical Science, 37 (1988) 278 (English translation).	T ext-PDF N/A
5.	A. Afonin, D. Danovich, V. Voronov, L. Eskova, L. Baikalova and S. Buzilova	"Analisis of the Long-Range Effect of the Nitrogen Unshared Pair on the Direct 13C -- 1H Coupling Constant in the Vinyl Group of N-vinylazoles" Bulletin of the Academy of Science of the USSR. Division of Chemical Science, 37 (1988) 752 (English translation).	T ext-PDF N/A
6.	D. Danovich, V. Zakrzewski, V. Voronov, E. Domnina and M. Voronkov	"Calculation of Ionization Energies from Photoelectron Spectroskopy Data Uing the Green's Function Method in Semiempirical AM1 Approximation" Dokladu of the Academy of Science of the USSR, 300 (1988) 879 (English translation).	T ext-PDF N/A
7.	D. Danovich and V.K. Turchaninov	"Basicity of Azoles. 1. Application of the Method of Partitioning of the Total Energy of Pyrazole and Imidazole Derivatives" Bulletin of the Academy of Science of the USSR. Division of Chemical Science, 37 (1989) 278 (English translation).	T ext-PDF N/A
8.	D. Danovich and V.K. Turchaninov	"Basicity of Azoles. 2. Relationship with Energy of Nonbonding Electrons and Energy of Reorganization of - and - Electron Systems of a Base in Ionization and Protonation" Bulletin of the Academy of Science of the USSR. Division of Chemical Science, 37 (1989) 2480 (English translation).	T ext-PDF N/A
9.	V. Zakrzewski and D. Danovich	"Realization of the Green's Function Method for Calculations of PES Based of the Semiempirical Approximations MNDO and AM1" Journal of Structural Chemistry (USSR), 30, N3 (1989) 137 (English translation).	T ext-PDF N/A
10.	D. Danovich, V. Voronov, A. Afonin, E. Domnina, L. Baikalova and L. Eskova	"Study of Hydrohalogenation of 1-vinylazoles by the MNDO Method" Journal of General Chemistry (USSR), 59 (1989) 576 (English translation).	T ext-PDF N/A
11.	D. Danovich, V. Zakrzewski and E. Domnina	"AM1 Outer Valence Green's Function Ionizatios Energies of the Azoles" Journal of Molecular Structure (Theochem), 187 (1989) 297.	T ext-PDF N/A
12.	D. Danovich, V. Zakrzewski and E. Domnina	"Ionization Energies of Azines from Green's Function Method in Semiempirical AM1 Approximation" Journal of Molecular Structure (Theochem), 188 (1989) 159.	T ext-PDF N/A
13.	D. Danovich, B. Plakhutin, V. Voronov	"The Quantum-Chemical Study of the Structure and Isotropic Chemical Shifts in the NMR Spectrum of the Paramagnetic Complex of 1-vinylimidazole with CuCl2" Theoretical and Experimental Chemistry (USSR), 26, N 2 (1990) 225 (English translation).	T ext-PDF N/A
14.	D. Danovich, V.K. Turchaninov and V. Zakrzewski	"OVGF AM1 Calculations of the Ionization Energies of Pyridine Derivatives" Journal of Molecular Structure (Theochem), 209 (1990) 77.	T ext-PDF N/A
15.	M. Fedotov, B. Pertsikov and D. Danovich	"17O, 31P and 183W NMR Spectra of Paramagnetic Complexes with the Heteropolytungstate Anion [Ln(PW11O39)2]11- and Their Constitution in Aqueous Solution. Ln--Rare Earth Element" Polyhedron, 9 (1990) 1249.	T ext-PDF N/A
16.	A. Afonin, D. Danovich, V. Voronov, L. Eskova, L. Baikalova and E. Domnina	"Rotational-Isomerism in 1-vinylpyrazoles and 1-vinylimidazoles According to 1H, 13C NMR and Quantum Chemical Calculations" Chemistry of Geterocyclic Compounds (USSR), N 10 (1990) 1346 (English translation).	T ext-PDF N/A
17.	H. U. Siehl, F. P. Kaufmann, Y. Apeloig, V. Braude,D. Danovich, A. Berndt and N. Stamatis	"The Observation of the First Persistent -silyl-Substiuted Vinyl Cation" Angewante Chemie, International Edition English, 30 (1991) 1479.	T ext-PDF N/A
18.	D. Danovich and Y. Apeloig	"Ionization Energies of Triazines and Tetrazines . Application of the Green's Function Method Coupled with Semiempirical Molecular Orbital Calculations" Journal of Chemical Society. Perkin Transaction 2, N 12 (1991) 1865.	T ext-PDF N/A
19.	D. Danovich	"OVGF(SEMI): Molecular Orbital Package for Outer Valence Green's Function Calculations Coupled with the MNDO, MNDOC, AM1, PM3 Semiemperical Approximation." QCPE Bulletin, 11, N 2 (1991) 31.	T ext-PDF N/A
20.	D. Danovich and Y. Apeloig	"Ionization Energies of Triazines and Tetrazines. Application of the Green's Function Method Coupled with Semiempirical Molecular Orbital Calculations" Journal of Chemical Society. Perkin Transaction 2, A collected volume to Commemorate the 150thAnniversary of the Royal Society of Chemistry, (1992) 97.	T ext-PDF N/A

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1993-1997

21. D. Danovich, Y. Apeloig and S. Shaik "A Reliable and Inexpensive Method for Calculating Ionization Potentials and Electron Affinities of Radicals and Molecules"
Journal of Chemical Society. Perkin Transaction 2, N 3 (1993) 321. T ext-PDF
N/A

22. Y. Apeloig, O. Merin-Aharoni, D. Danovich, A. Ioffe and S. Shaik "Does Hydride Ion Transfer Fom Silanes to Carbenium Ions Poceed via a Rate-determining Formation of a Silicenium Ion or via a Rate-determining Electron Transfer? An ab initio Quantum Mechanical Study and a Curve-Crossing Analysis"
Israel Journal of Chemisry, 33 (1993) 387. T ext-PDF
N/A

23. U. Samuni, S. Kahana, R. Fraenkel, Y. Haas, D. Danovich and S.Shaik "The ICN-INC System: Experiment and Quantum Chemical Calculations"
Chemical Physical Letters, 225 (1994) 391-397. Text-PDF
N/A

24. D. Danovich, J. Hrusak and S. Shaik "Ab initio Calcuations for Small Iodo Clusters. Good Performance of Relativistic Effective Core Potentials."
Chemical Phiysical Letters, 233 (1995) 249-256. Text-PDF

25. S. Shaik, A.C. Reddy, A. Ioffe, J.P. Dinnocenzo, D. Danovich and J.K.Cho "Reactivity Paradigms: Transition State Sructure, Mechanisms of Barrier Formation, and Stereospecificity of Nucleophilic Substitutions on -Cation Radicals"
Journal of the American Chemical Society, 117, N 11, (1995) 3205-3222. Text-PDF

26. A.C. Reddy, D. Danovich, A. Ioffe and S. Shaik "Electron Transfer Mechanistic Manifold and Variable Transition State Character. A Theoretical Investigation of Model Electron Transfer Processes Between Nucleophiles and Cation Radicals"
Journal of Chemical Socity. Perkin Transaction 2, (1995) 1525-1539. Text-PDF
N/A

27. P.C. Hiberty, D. Danovich, A. Shurki and S. Shaik "Why does benzene possess a D6h symmetry? A quasiclassical state approach for probing -bonding and delocalization energies"
Journal of the American Chemical Society, 117, N 29, (1995) 7760-7768. Text-PDF

28. P.C.Hiberty, S. Humbel, D. Danovich and S. Shaik "What is physically wrong with the description of odd-electron bonding by Hartree-Fock theory? A simple nonempirical remedy"
Journal of the American Chemical Society, 117, N 35, (1995) 9003-9011. Text-PDF

29. S. Shaik, D. Danovich, A. Fiedler, D. Schroder and H. Schwarz "Two-state reactivity in organometallic gas-phase ion chemistry"
Helvetica Chimia Acta, 78 (1995) 1393-1407. Text-PDF
N/A

30. Y. Apeloig and D. Danovich "Ionization energies of linear and cyclc polysilanes. Application of the Green's function method coupled with semiempirical molecular orbital calculations"
Organometallics, 15, (1996), N 1, 350-360. Text-PDF

31. S. Shaik, A. Shurki, D. Danovich and P.C. Hiberty "Origins of the exalted B2u frequency in the first excited state of benzene"
Journal of the American Chemical Society, 118 (1996) 666-671. Text-PDF

32. G.N. Sastry, D. Danovich and S. Shaik "Towards the definition of the maximum allowable tighness of an electron transfer transition state in the reactions of anion radicals and alkyl halides"
Angewante Chemie, International Edition English, 35 N 10 (1996) 1098-1100. T ext-PDF
N/A

33. D. Lauvergnat, P.C. Hiberty, D. Danovich and S. Shaik "Comparison of the C-Cl and Si-Cl Bonds. A Valence Bond Study"
Journal of Physical Chemistry, 100 N 14 (1996) 5715-5720. Text-PDF

34. D. Danovich and S. Shaik "A Theoretical Study of the Role of Spin-Orbit Coupling in the Oxidative Activation of H-H by FeO+"
Journal of the American Chemical Society, 119 (1997) 1773-1786. Text-PDF

35. D. Danovich "NDDO semiempirical approximations coupled with Green's function technique - a reliable approach for calculating ionization potentials"
Journal of Molecular Structure (Theochem), Special Issue, 401 (1997) 235-252. Text-PDF

36. S. Shaik, A. Shurki, D. Danovich and P.C. Hiberty "A different study of benzene"
Journal of Molecular Structure (Theochem), Special Issue, 398-399 (1997) 157-167. Text-PDF

37. J.N. Harvey, D. Schroeder, W. Kohn, H. Schwarz,D. Danovich and S. Shaik "Electron Transfer Reactivity in the Bond Activation of Organic Fluorides by Calcium Monocation"
Journal of the Physical Chemistry, Part A, 273 (1997) 164-170. Text-PDF

38. S. Shaik, D. Danovich, G.N. Sastry, P.Y. Ayala, H.B. Schlegel "Dissociative Electron Transfer and Substitution Reactions of Ketyl Radical Anions and Methyl Chloride Differences and Difficulties in their Reaction Paths"
Journal of the American Chemical Society, 119 (1997) 9237-9245. Text-PDF

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1998

39. D. Danovich "Green's Function Method in Semiempirical Molecular Orbital Theory: Calculations of Ionization Potentials and Electron Affinities"
Encyclopedia of Computational Chemistry, 1998, v.2, 1190-1202. P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, P.A. Kollman, H.F. Schaefer III, Eds, John Wiley & Sons. Text-PDF

40. D. Danovich, C.M. Marian, T. Neuheuser, S.D. Peyerimhoff, S. Shaik "Spin Orbit Coupling Patterns Induces by Twist and Pyramidalization Modes in C2H4: A Quantitative Study and Qualitative Analyses"
Journal of the Physical Chemistry, Part A, 102 (1998) 5923-5936. Text-PDF

41. S. Grimme, M. Woeller, S.D. Peyerimhoff, D. Danovich, S. Shaik "Theoretical Study of the Radiationless Decay Channels of Triplet State Norbornane"
Chemical Physical Letters, 287 (1998) 601-607. Text-PDF

42. R.M. Lynden-Bell, R. Kosloff, S. Ruhman, D. Danovich, J. Vala "Does Solvation Cause Symmetry Breaking in the I3- Ion in Aqueous Solution?"
Journal of Chemical Physics, 109 (1998) 9928-9937. Text-PDF

43. S. Zilberg, Y. Haas, D. Danovich, S. Shaik "The Twin Excited State as a Probe for the Transition State in Concerted Unimolecular Reactions: The Semibillvalene Rearrangement"
Angewante Chemie, International Edition English, 37 (1998) 1394-1397. Text-PDF

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1999

44. Y. Apeloig, D. Bravo-Zhivotovskii, M. Bendikov,D. Danovich, M. Botoshansky, T. Vakul'skaya, M. Voronkov, R. Samoilova, M. Zdravkova, V. Igonin, V. Shklover, Y. Struchkov "Synthesis and X-Ray Molecular Structure of the First Stable Organic Radical Lacking Resonance Stabilization"
Journal of the American Chemical Society, 121 (1999) 8118-8119. Text-PDF

45. D.P. Piet, D. Danovich, H. Zuilhof, E.J.R. Sudholter "Ionization Potentials of Porhyrins and Phthalocyanines. A Comparative Benchmark Study of Fast Improvements of Koopman's Theorem"
Journal of Chemical Society. Perkin Transaction 2, (1999) 1653-1661. Text-PDF

46. D. Danovich, W. Wu, S. Shaik "No-Pair Bonding in the High-Spin 3u+ State of Li2. A Valence Bond Study of its Origins"
Journal of the American Chemical Society, 121 (1999) 3165-3174. Text-PDF

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2000

47. M. Woeller, S. Grimme, S.D. Peyerimhoff, D. Danovich, M. Filatov, S. Shaik "A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State"Journal of Physical Chemistry A, 104 (2000) 5366-5373. Text-PDF

48. W. Wu, D. Danovich, A. Shurki, S. Shaik "Using Valence Bond Theory to Understand Electronic Excited States: Application to the Hidden Excited State (21Ag) of C2nH2n+2 (n=2-14) Polyenes"
Journal of Physical Chemistry A, 104 (2000) 8744-8758. Text-PDF

49. D. Schroeder, C. Trage, H. Schwarz, D. Danovich, S. Shaik "Inner-Sphere Electron Transfer in Metal-Cation Chemistry"
International Journal of Mass Spectrometry, 200 (2000) 153-173. Text-PDF

50. S.P. de Visser, Y. Alpert, D. Danovich, S. Shaik "Non-pair Bonding in High-spin Lithium Clusters: n+1Lin (n=2-6)"
Journal of Physical Chemistry A, 104 (2000) 11223-11231. Text-PDF

51. J.N. Harvey, S. Grimme, M. Woeller, S.D. Peyerimhoff, D. Danovich, S. Shaik "Computational Prediction of the ISC Rate for Triplet Norbornene"
Chemical Physical Letters, 322 (2000) 358-362. Text-PDF

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2001

52. V. Bakken, D. Danovich, S. Shaik, H.B. Schlegel "A Single Transition State Serves two Mechanisms: An Ab Initio Classical Trajectory Study of the Electron Transfer and Substitution Mechanisms in Reactions of Ketyl Radical Anions with Alkyl Halides"
Journal of the American Chemical Society, 123 (2001) 130-134. Text-PDF

53. S. Shaik, A. Shurki, D. Danovich, P.C. Hiberty "A Different Story of -Delocalization - The Distortivity of -Electrons and Its Chemical Manifestations"Chemical Reviews, 101 (2001) 1501-1539. Text-PDF

54. L. Appelbaum, D. Danovich, G. Lazanes, M. Michman, M. Oron "An electrochemical aromatic chlorination, comparison with electrophilic reaction"
Journal of electroanalytical Chemistry, 499 (2001) 39-47 Text-PDF

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2002

55.	S. P. de Visser, D. Danovich, W. Wu, S. Shaik	" Ferromagnetic Bonds: Properties of "No-pair" Bonded High-Spin lithium Clusters; n+1Lin (n=12)" J. Phys. Chem. A., 106, 4961-4969 (2002).	Text-PDF
56.	S.P. de Visser, D. Danovich, S. Shaik	"Ferromagnetic Bonding in High-Spin Alkali metal Clusters. How Does Sodium Compare to Lithium?� Phys. Chem. Chem. Phys. 5, 158-164 (2002).	Text-PDF

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J. Lectures

1. August 1993, Theoretical Chemistry Group, University of Utrecht, The Netherlands.

Title: "A Reliable and Inexpensive Method for Calculating Ionization Potentials and Elecron Affinities of Radicals and Molecules".

2. December 1994, Institut fr Organische Chemie, Technische Universit�t Berlin, Germany.

Title: "Outer Valence Green Function for Calculations of Ionization Potentials of Molecules"

3. December 1995, Institut fr Physikalische und Theoretische Chemie der Universit�t Bonn, Bonn, Germany.

Title: "Green's Function Method as a Reliable Approach for Calculating Ionization Potentials and Electron Affinities."

4. March 1996, Department of Physical Chemistry, The Hebrew University, Jerusalem, Israel.

Title: "NDDO Semiempirical Approximations coupled with Green's Function Technique - a Reliable Approach for Calculating Ionization Potentials."

5. March 1996, Department of Chemistry, University of New Mexico, Albuquerque, New Mexico, USA.

Title: "NDDO Semiempirical Approximations coupled with Green's Function Technique - a Reliable Approach for Calculating Ionization Potentials."

6. April 1996, Department of Chemistry, University of Rochester, Rochester, New York, USA.

Title: "Origins of the bonding in high spin Li clusters. A valence bond study."

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K. References

Prof. Yitzhak Apeloig (President of the Technion) Technion- Israel Institute of Technology, Haifa, 32000, Israel FAX: (972-4) 8233735 e-mail: chrapel@techunix.technion.ac.il Post-Doctoral Supervisor http://www.technion.ac.il/technion/chemistry/staff/apeloig/	Prof. Sason Shaik The Hebrew University Department of Orgaic Chemistry Jerusalem, 91904, Israel FAX: (972-2) 6584680 e-mail: sason@yfaat.ch.huji.ac.il Chair of Theoretial Chemistry Group http://yfaat.ch.huji.ac.il/sason.html
Prof. Philippe C. Hiberty Universite de Paris-Sud Laboratory de Chimie Theorique Batiment 490, 91405 Orsay, France FAX: (33-1) 601-93302 e-mail: philippe.hiberty@lcp.u-psud.fr Chair of Theoretial Chemistry Laboratory http://www.lcp.u-psud.fr/Pageperso/hiberty/hiberty.htm	Dr. Vyacheslav G. Zakrzewski Kansas State University Department of Chemistry 122 Willard Hall, Manhattan, Kansas 66506-3701, U.S.A FAX: (785)-532-6666 e-mail: vgz@ksu.edu Doctoral Supervisor

E-mail: david.danovich@gmail.com, Phone (w): +(972)-2-6585909, Fax (w): +(972)-2-6584680, Office: Philadelphia bldg., Room 101