1986-1992     1993-1997    1998      1999      2000       2001      2002      2003      2004


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).	Text-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).	Text-PDFN/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).	Text-PDFN/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).	Text-PDFN/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).	Text-PDFN/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).	Text-PDFN/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).	Text-PDFN/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).	Text-PDFN/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).	Text-PDFN/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).	Text-PDFN/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.	Text-PDFN/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.	Text-PDFN/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).	Text-PDFN/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.	Text-PDFN/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.	Text-PDFN/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).	Text-PDFN/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.	Text-PDFN/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.	Text-PDFN/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.	Text-PDFN/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.	Text-PDFN/A

 Back to the TOP of the Page

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.	Text-PDFN/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.	Text-PDFN/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-PDFN/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-PDFN/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-PDFN/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.	Text-PDFN/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

 Back to the TOP of the Page

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

 Back to the TOP of the Page

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

 Back to the TOP of the Page

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

 Back to the TOP of the Page

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

 Back to the TOP of the Page

2002

 Back to the TOP of the Page

2003

 Back to the TOP of the Page

2004

 Back to the TOP of the Page