Prof. Sason Shaik (Sason S. Shaik)

Sason Shaik (Sason S. Shaik)

Total No. Citations: ISI: ~54.864(books & chapters from GS); h-index: 118
Google Scholar (GS): 54,864 (including books & chapters); h-index: 110; i10 index=476

LIST OF SCIENTIFIC PUBLICATIONS - 20^th July 2024 PDF

1-50 51-100 101-150 151-200 201-250 251-300 301-350 351-400 401-450 451-500 501-550 551-600

1-50

(1)
M. Albeck, S. Shaik
"Reactions of Tellurium(IV) Halides with Anthracene and other Organic Compounds"
J. Chem. Soc. Perkin I, 1223-1229 (1975). DOI
(2)
M. Albeck, S. Shaik
"Identification of Tellurium Containing Compounds by Means of Mass Spectrometry"
J. Organomet. Chem., 91, 307-313 (1975). DOI
(3)
N.D. Epiotis, S. Shaik
"Qualitative Potential Energy Surfaces"
Progr. Theor. Org. Chem., 2, 348-369 (1977).
(4)
N.D. Epiotis, S. Shaik, J.R. Larson, F. Bernardi
"The Manifestations of Non-Bonded Attractions in the Physical Properties of Cis and Trans Olefins"
Tetrahedron, 33, 3269-3274 (1977).DOI
(5)
N.D. Epiotis, J.R. Larson, R.L. Yates, W. Cherry, S. Shaik, F. Bernardi
"Theory of Structural Isomersion. Vicinal vs. Geminal Homodisubstituted Molecules"
J. Am. Chem. Soc., 99, 7460-7464 (1977). DOI
(6)
F. Bernardi, A. Mangini, N.D. Epiotis, J.R. Larson, S.Shaik
"The p Donating Ability of Heteroatoms"
J. Am. Chem. Soc., 99, 7465-7470 (1977).DOI
(7)
N.D. Epiotis, S. Shaik
"Qualitative Potential Energy Surfaces. 5. Sigmatropic Shifts"
J. Am. Chem. Soc., 99, 4936-4946 (1977).DOI
(8)
F. Bernardi, N.D. Epiotis, S. Shaik, K. Mislow
"Thiacylobutadiene and Thiabenzene. A Comparative Theoretical Analysis"
Tetrahedron, 33, 3061-3067 (1977).DOI
(9)
M. Albeck, S. Shaik
"Electrochemical Decomposition of Biformylperoxide. A Quantum Mechanical Calculation"
J. Chem. Soc., Faraday Trans., 74, 1496-1499 (1978).DOI
(10)
N.D. Epiotis, S. Shaik
"Qualitative Potential Energy Surfaces. 1. Theory"
J. Am. Chem. Soc., 100, 1-8 (1978).DOI
(11)
N.D. Epiotis, S. Shaik
"Qualitative Potential Energy Surfaces. 2. Cycloadditions"
J. Am. Chem. Soc., 100, 9-17 (1978).DOI
(12)
S. Shaik, N.D. Epiotis
"Qualitative Potential Energy Surfaces. 3. Stereoselection Rules for Spin Inversion in
Triplet Photochemical Reactions"
J. Am. Chem. Soc., 100, 18-29 (1978).DOI
(13)
N.D. Epiotis, S. Shaik
"Qualitative Potential Energy Surfaces. 4. Aromatic Substitution"
J. Am. Chem. Soc., 100, 29-33 (1978).DOI
(14)
F. Bernardi, W. Cherry, S. Shaik, N.D. Epiotis
"The Structure of Fluoromethyl Radicals. Conjugative and Inductive Effects"
J. Am. Chem. Soc., 100, 1352-1356 (1978).DOI
(15)
S.S. Shaik
"Spin Inversion and Orbital Symmetry Conspiracy in Type A Lumiketone Rearrangement"
J. Am. Chem. Soc., 101, 2736-2738 (1979).DOI
(16)
S.S. Shaik
"Triplet (2 + 2) Cycloadditions Spin Inversion Control of Stereoselectivity"
J. Am. Chem. Soc., 101, 3184-3196 (1979).DOI
(17)
S.S. Shaik, N.D. Epiotis
"Spin Inversion in Triplet Diels-Alder Reactions"
J. Am. Chem. Soc., 102, 122-131 (1980).DOI
(18)
S. Shaik, R. Hoffmann
"Why Some Binuclear Complexes Bridge, While Others,
Even Though They Might Have a Quadruple Bond Available to Them, Do Not?"
J. Am. Chem. Soc., 102, 1194-1196 (1980).DOI
(19)
S. Shaik, R. Hoffmann, C.R. Fisel, R. Summerville
"Bridged and Unbridged M2L10 Complexes"
J. Am. Chem. Soc., 102, 4555-4572 (1980).DOI
(20)
J.R. Larson, N.D. Epiotis, L.E. McMurchie, S.S. Shaik
"On the Role of Spin Inversion in the Triplet Photochemistry of Benzyl Halides and Benzylammonium Salts"
J. Org. Chem., 45, 1388-1393 (1980).DOI
(21)
R. Hoffmann, S. Shaik, J.C. Scott, M.-H. Whangbo, M.J. Foshee
"The Electronic Structure of NbSe3"
J. Solid State Chem., 34, 263-269 (1980). DOI
(22)
J.R. Larson, N.D. Epiotis, S.S. Shaik
"A Simple Theoretical Approach to Bond Energies"
Tetrahedron, 37, 1205-1211 (1981). DOI
• (23)
S.S. Shaik
"What Happens to Molecules as They React? A Valence
Bond Approach to Reactivity"
J. Am. Chem. Soc., 103, 3692-3701 (1981). DOI
• (24)
A. Pross, S.S. Shaik
"Reactivity-Selectivity Relationships. A Quantum Mechanical Approach to Transition State Structure. Application to the SN2 Reaction to Benzyl Derivatives"
J. Am. Chem. Soc., 103, 3702-3709 (1981). DOI
• (25)
S.S. Shaik, A. Pross
"SN2 Reactivity of CH3X Derivatives. A Valence Bond Approach"
J. Am. Chem. Soc., 104, 2708-2719 (1982). DOI
• (26)
A. Pross, S.S. Shaik
"A Qualitative Valence-Bond Approach to Organic Reactivity.Application to Elimination Reactions"
J. Am. Chem. Soc., 104, 187-195 (1982). DOI
• (27)
S.S. Shaik
"On the Origins of the Barrier in the SN2 Identity Exchange"
Nouv. J. Chim., 6, 159-161 (1982).
• (28)
A. Pross, S.S. Shaik
"Is Charge Development a Measure of SN2 Transition State Structure?"
Tetrahedron Lett., 23, 5467-5470 (1982). DOI
• (29)
A. Pross, S. Shaik
"Why Do Rate-Equilibrium Relationships Break Down?"
J. Am. Chem. Soc., 104, 1129-1130 (1982). DOI
(30)
S.S. Shaik
"On the Stability and Properties of Organic Metals and Their Isomeric Charge-Transfer Complexes"
J. Am. Chem. Soc., 104, 5328-5334 (1982). DOI
• (31)
S.S. Shaik, A. Pross
"On the Origins of Reaction Barriers. Application to SN2"
Bull. Soc. Chim. Belg., 91, 355 (1982).
(32)
S.S. Shaik, R. Bar
"The Problem of Metal–Metal (MM) Bond Alternation in [MX2(µ-X)4/2]8?Chain Polymers"
Inorg. Chem., 22, 735-743 (1983). DOI
(33)
H. Köppel, L.S. Cederbaum, W. Domcke, S.S. Shaik
"Symmetry Breaking and Non-Born-Oppenheimer Effects in Radical Cations"
Angew. Chem., Int. Ed., 22, 210-224 (1983). DOI
• (34)
S.S. Shaik
"alpha- and beta-Carbon Substituent Effect on SN2 Reactivity. A Valence Bond Approach"
J. Am. Chem. Soc., 105, 4359-4367 (1983). DOI
• (35)
S.S. Shaik
"Reactivity and Reactivity-Selectivity Crossovers in SN2"
Nouv. J. Chim., 7, 201-203 (1983).
(36)
J.Y. Becker, J. Bernstein, S. Bittner, N. Levi, S.S. Shaik
"Strategic Design of Organic Conductors. Structure of a Prototypical Molecule"
J. Am. Chem. Soc., 105, 4468-4469 (1983). DOI
• (37)
A. Pross, S.S. Shaik
"A Qualitative Valence Bond Approach to Organic Reactivity"
Acc. Chem. Res.,16, 363-370 (1983). DOI
(38)
S. Shaik
"Nobel Prize in Chemistry 1981. In the Frontier of Chemical Reactions" (in Hebrew)
Mada (Science), 26, 130-132 (1982).
(39)
S. Shaik
"Roald Hoffmann. Hercule Poirot of the Molecules. Application of Molecular Orbital Theory to the Understanding of Molecular Architecture" (in Hebrew)
Hakesher Hachimi. The Chemical Bond, 8, 10-16 (1983).
• (40)
S.S. Shaik
"Solvent Effect on Reaction Barriers. The SN2 Reaction. 1. Application to the Identity Exchange"
J. Am. Chem. Soc., 106, 1227-1232 (1984).DOI
° (41)
S.S. Shaik, R. Bar
"How Important is Resonance in Organic Species?"
Nouv. J. Chim., 8, 411-420 (1984).
° (42)
S.S. Shaik, P.C. Hiberty
"When Does Electronic Delocalization Become an Important Driving Force of Molecular Shape and Stability? I. The Aromatic Sextet"
J. Am. Chem. Soc., 107, 3089-3095 (1985). DOI
• (43)
D.J. Mitchell, H.B. Schlegel, S.S. Shaik, S. Wolfe
"Relationships Between Geometries and Energies of Identity SN2 Transition States: The Dominant Role of the Distortion Energy and its Origins"
Can. J. Chem., 63, 1642-1649 (1985).
° (44)
S.S. Shaik, P.C. Hiberty, G. Ohanessian, J.M. Lefour
"Allylic Resonance is Forced Upon the p-System by the s-Framework"
Nouv. J. Chim., 9, 385-388 (1985).
° (45)
P.C. Hiberty, S.S. Shaik, J.M. Lefour, G. Ohanessian
"Is the Delocalized p-System of Benzene a Stable Electronic System?"
J. Org. Chem., 50, 4657-4659 (1985). DOI
(46)
E. Aharon-Shalom, J.Y. Becker, J. Bernstein, S. Bittner, S.S. Shaik
"A New Electron Donor: Synthesis of 2,3,6,7 Tetra(ethyltellura)tetrathiafulvalene"
Tetrahedron Lett., 26, 2783-2786 (1985). DOI
(47)
E. Aharon-Shalom, J.Y. Becker, J. Bernstein, S. Bittner, S.S. Shaik
"The Synthesis, Structure and Properties of the Complex Between a New Donor, 2,3,6,7-Tetra(ethyltellura)tetrathiafulvalene (TETeTTF) and Tetracyanoquinodimethane (TCNQ)"
Synth. Met., 11, 213-220 (1985). DOI
• (48)
S.S. Shaik
"Identity SN2 Reactions. The Relationship Between TS Geometry, Selectivity and the Mechanism of Solvent Action"
Isr. J. Chem., 26, 367-374 (1985).
• (49)
D. Cohen, R. Bar, S.S. Shaik
"Nucleophilic Vinylic Substitution. A Theoretical Study"
J. Am. Chem. Soc., 108, 231-240 (1986). DOI
• (50)
S.S. Shaik
"Intrinsic Selectivity and its Geometric Significance in SN2 Reactions"
Can. J. Chem., 64, 96-99 (1986).

51-100

(51)
S.S. Shaik, M.-H. Whangbo
"Electronic and Intramolecular Structural Localization in Conducting Organic Salts"
Inorg. Chem., 25, 1201-1209 (1986). DOI
° (52)
P.C. Hiberty, S.S. Shaik, G. Ohanessian, J.M. Lefour
"The p-Distortive Propensities in Benzene and Allyl Radical. A Reply to a Criticism"
J. Org. Chem., 51, 3908-3909 (1986).DOI
(53)
E. Aharon-Shalom, J.Y. Becker, J. Bernstein, S. Bittner, S.S. Shaik
"The 1:1 Mixed Stack Complex of Tetrathiafulvalene and 2,5-Dibenzyltetracyanoquino- dimethane (TTF:DBTCNQ) at 115K"
Isr. J. Chem., 27, 375-380 (1986).
° (54)
S.S. Shaik, P.C. Hiberty, J.M. Lefour, G. Ohanessian
"Is Delocalization a Driving Force in Chemistry? Allyl Radical, Benzene, Cyclobutadiene and Their Isoelectronic Species"
J. Am. Chem. Soc., 109, 363-374 (1987). DOI
• (55)
S.S. Shaik
"Nucleophilicity and Vertical Ionization Potentials in Cation-Anion Recombinations"
J. Org. Chem., 52, 1563-1568 (1987). DOI
(56)
E. Canadell, S.S. Shaik
"Potentially Conducting Organometallic Systems: the Stibaphenalenyl Series"
Inorg. Chem., 26, 3797-3802 (1987). DOI
(57)
S.S. Shaik
"How is Transition State Looseness Related to the Reaction Barrier"
J. Am. Chem. Soc., 110, 1127-1131 (1988). DOI
• (58)
E. Buncel, S.S. Shaik, I.-H. Um, S. Wolfe
"A Theoretical Treatment of Nucleophilic Reactivity in Additions to Carbonyl Compounds. The Role of the Vertical Ionization Energy"
J. Am. Chem. Soc., 110, 1275-1279 (1988). DOI
(59)
J.Y. Becker, J. Bernstein, S. Bittner, N. Levi, S.S. Shaik, N. Zer-Zion
"Synthesis and Property of Archetypical Donor-Acceptor-Donor (D2A) Molecules"
J. Org. Chem., 53, 1689-1694 (1988). DOI
(60)
J. Bernstein, S.S. Shaik
"The Particle - Wave Duality. Teaching via a Visual Metaphor"
J. Chem. Educ., 65, 339-340 (1988).
(61)
J.Y. Becker, J. Bernstein, S. Bittner, E. Harlev, J.A.R.P.Sarma, S.S. Shaik
"Preparation and Structure of 2,5-Bis-(Phenylthio)-Benzoquinone and 2,6-Bis-(Phenylthio)-Benzoquinone"
Nouv. J. Chim., 12, 875-880 (1988).
° (62)
G. Ohanessian, P.C. Hiberty, J.M. Lefour, J.-P. Flament, S.S. Shaik
"Is Delocalization a Driving Force in Chemistry? First- and Second-Row Heteroannulens"
Inorg. Chem., 27, 2219-2224 (1988). DOI
° (63)
S.S. Shaik, P.C. Hiberty, G. Ohanessian, J.M. Lefour
"When Does Electronic Delocalization Become a Driving Force of Chemical Bonding?"
J. Phys. Chem., A Feature Article, 92, 5086-5094 (1988). DOI
(64)
J.Y. Becker, J. Bernstein, S. Bittner, S.S. Shaik
"Strategic Design of Organic Conductors. Preparation and Characterization of EDA Complexes with Fixed Stoichiometry"
Synth. Met., 27, 197-204 (1988). DOI
(65)
J.Y. Becker, J. Bernstein, S. Bittner, J.A.R.P. Sarma, L. Shahal, S.S. Shaik
"The Structure of Tetra(telluraethyl)-tetrathiafulvalene- (TTeC2-TTF)"
Acta Crystallogr. C, C44, 1770-1772 (1988). DOI
• (66)
S.S. Shaik, H.B. Schlegel, S. Wolfe
"Transition State Geometries and the Magnitude of SN2 Barriers: A Theoretical Study"
J. Chem. Soc., Chem. Commun., 1322-1324 (1988). DOI
• (67)
A. Pross, S.S. Shaik
"Structure - Reactivity Coefficients. Do They Measure Transition State Structure?"
Nouv. J. Chim., 13, 427-434 (1989).
• (68)
S.S. Shaik, A. Pross
"Nucleophilic Attack on Cation Radicals and Cations. A Theoretical Study"
J. Am. Chem. Soc., 111, 4306-4312 (1989). DOI
(69)
A. Demoliens, O. Eisenstein, P.C. Hiberty, J.M. Lefour, G. Ohanessian, S.S. Shaik, F. Volatron
"Hypercoordinated XHn+1 Radicals for First and Second Row Atoms. A Valence Bond Analysis"
J. Am. Chem. Soc., 111, 5623-5631 (1989). DOI
• (70)
G. Sini, P.C. Hiberty, S.S. Shaik
"The Origins of the Different Bonding Features in SiH5- and CH5-. A Valence Bond Curve Crossing Model"
J. Chem. Soc., Chem Commun., 772-774 (1989). DOI
• (71)
G. Sini, S.S. Shaik, J.M. Lefour, G. Ohanessian, P.C. Hiberty
"Quantitative Curve Crossing Computation of a Model SN2 Reaction H- + CH3H'?f HCH3 + H'-"
J. Phys. Chem., 93, 5661-5665 (1989). DOI
(72)
J.Y. Becker, J. Bernstein, S. Bittner, J.A.R.P. Sarma, S.S. Shaik
"Structural Trends in Potential Conductors Based on (DCH2)2TCNQ Molecules"
Chem. Mater., 1, 412-420 (1989). DOI
• (73)
S.S. Shaik, E. Canadell
"Regioselectivity of Radical Attacks on Substituted Olefins. Application of the SCD Model"
J. Am. Chem. Soc., 112, 1446-1452 (1990). DOI
• (74)
P. Maitre, P.C. Hiberty, G. Ohanessian, S.S. Shaik
"Quantitative Curve Crossing Computations of Curve Crossing Diagrams for Model Atom Exchange Reactions"
J. Phys. Chem., 94, 4089-4093 (1990). DOI
° (75)
G. Sini, G. Ohanessian, P.C. Hiberty, S.S. Shaik
"Why is SiH5- a Stable Intermediate While CH5- is a Transition State? A Quantitative Curve Crossing Valence Bond Study"
J. Am. Chem. Soc., 112, 1407-1413 (1990). DOI
• (76)
S.S. Shaik
"SN2 Reactivity and its Relation to Electron Transfer Concepts"
Acta Chem Scand., 44, 205-221 (1990).
•• (77)
L. Eberson, S.S. Shaik
"Electron Transfer Reactions of Radical Anions: Do They Follow Outer- or Inner-Sphere Mechanisms?"
J. Am. Chem. Soc., 112, 4484-4489 (1990). DOI
• (78)
P. Maitre, F. Volatron, P.C. Hiberty, S.S. Shaik
"Hypercoordination in SiH5- and SiH5•. Electron-Count Dependence"
Inorg. Chem., 29, 3047-3048 (1990). DOI
(79)
J.Y. Becker, J. Bernstein, S. Bittner, S.S. Shaik
"New ’Te-TTF'?Dimers, Aryl-Substituted TCNQ, and Quinone derivatives: Synthesis, Electrochemistry and Molecular Structure"
Pure Appl. Chem., 62, 467-472 (1990).
• (80)
S.S. Shaik, E. Duzzy, A. Bartuv
"The Quantum Mechanical Resonance Energy of Transition States. An Indicator of Transition State Geometry and Electronic Structure"
J. Phys. Chem., 94, 6574-6581 (1990). DOI
• (81)
S.S. Shaik, J.P. Dinnocenzo
"Nucleophilic Cleavage of One-Electron s Bonds are Predicted to Proceed with Stereoinversion"
J. Org. Chem., 55, 3434-3435 (1990). DOI
• (82)
CHAPTER
S.S. Shaik, P.C. Hiberty
"Curve Crossing Diagrams as General Models for Chemical Reactivity and Structure"
"Theoretical Concepts for Chemical Bonding", Invited Review, 4, 324-378 (1991).
• (83)
S.S. Shaik
"The LEGO Way: Curve crossing Diagrams as General Models in Physical Organic Chemistry"
Pure Appl. Chem., 63, 195-204 (1991).
(84)
J.Y. Becker, J. Bernstein, S. Bittner, L. Shahal, S.S. Shaik
"Preparation of Bromotetrathiafulvalene and 1,2-Dibromotetrathiafulvalene"
J. Chem. Soc., Chem. Commun., 92-93 (1991). DOI
(85)
G. Sini, P. Maitre, P.C. Hiberty, S.S. Shaik
"Covalent, Ionic and Resonating Single Bonds"
J. Mol. Struct. (THEOCHEM), 229, 163-188 (1991). DOI
(86)
J.Y. Becker, J. Bernstein, S. Bittner, Y. Giron, E. Harlev, L. Kaufman-Orenstein, D. Peleg, L. Shahal, S.S. Shaik
"Synthesis and Structure of Molecules Containing Linked Donor and Acceptor Units, New Tellurium-TTF Derivatives and their Charge transfer Complexes"
Synth. Met., 41-31, 2523-2528 (1991). DOI
• (87)
S.S. Shaik
"Valence Bond Mixing: The LEGO Way. From Resonating Bonds to Resonating Transition States"
An Encomium to Linus Pauling.
"Molecules in Natural Science and Medicine", Z.B. Maksic, M. E. Maksic, Eds.
Ellis Horwood, London, 1991.
•• (88)
J.K. Cho, S. Shaik
"Electron Transfer vs Polar Mechanisms. Transition State Structures and Properties for Reactions of a Cation Radical and a Nucleophile"
J. Am. Chem. Soc., 113, 9890-9891 (1991). DOI
• (89)
S. Goldstein, G. Czapski, H. Cohen, D. Meyerstein, J.K. Cho, S. Shaik
"Deamination of 2-methyl-2-propylamine Induced by Hydroxyl Radicals and Metal Ions. A Comparison between the Rate of ß Elimination of Ammonia and Water"
Inorg. Chem., 31, 798-803 (1992).DOI
• (90)
A. Pross, S. Shaik
"What is a Good Approximation for the Transition State of an Organic Reaction?"
Croat. Chem. Acta, 31, 625-631 (1992).
(91)
E. Heilbronner, S. Shaik
"Fluctuating Double-Bond Localization and Charge Migration in p-System"
Helv. Chim. Acta, 75, 539-556 (1992). DOI
(92)
S. Shaik, P. Maitre, G. Sini, P.C. Hiberty
"The Charge-Shift Bonding Concept. Electron-Pair Bonds with Very Large Ionic-Covalent Resonance Energies"
J. Am. Chem. Soc., 114, 7861-7866 (1992). DOI
• (93)
G. Sini, S. Shaik, P.C. Hiberty
"Quantitative Valence Bond Computations of Curve Crossing Diagrams for A Gas Phase SN2 Reactions,
F- + CH3F -> FCH3 + F-"
J. Chem. Soc., Perkin Trans., 2, 1019-1025 (1992). DOI
(94)
J. Y. Becker, J. Bernstein, S. Bittner, E. Harlev, J.A.R.P. Sarma, S. S. Shaik
"Architectural Transfiguration Modulated by Donor-Acceptor Capabilities. Structure of D-A-D Solids".
J. Chem. Soc. Chem. Commun., submitted.
• (95)
A. Ioffe, S. Shaik
"Intramolecular Catalysis: Electronic and Entropic Effects in the Cycloaddition of Three Ethylenes vs the Diels-Alder reactions"
J. Chem Soc., Perkin Trans., 2, 2101-2108 (1992). DOI
° (96)
P.C. Hiberty, G. Ohanessian, S.S. Shaik, J.P. Flament
"The Delocalization of p Electronic Systems as a Destabilizing Constraint Imposed by the s Frame. Allyl, Benzene, Cyclobutadiene and Related Heteroannulenes."
Pure Appl. Chem., 65, 35-45 (1993).
(97)
D. Danovich, Y. Apeloig, S. Shaik
"A Reliable and Inexpensive Method for Calculating Ionization Potentials and Electron Affinities of Radicals and Molecules"
J. Chem. Soc., Perkin Trans., 2, 321-330 (1993). DOI
• (98)
S. Goldstein, G. Czapski, H, Cohen, D. Meyerstein, S. Shaik
"The Effect of N-Alkylation on The Rate of ß-Amino Elimination from transients with CuII–Carbon s-Bonds"
J. Chem. Soc., Faraday Trans., 89, 4045-4051 (1993). DOI
• (99)
Y. Apeloig, O. Merin-Aharoni, D. Danovich, S. Shaik
"Does Hydride Ion Transfer from Silanes to Carbenium Ions Proceed via a Rate-Determining Formation of a Silicenium Ion or via a Rate Determining Electron Transfer?"
Isr. J. Chem., 33(4), 387-402 (1993).
(100)
A. Ioffe, S. Shaik
"Ethane Cation-Radical Isomers and their Interconversion Pathways. Electron Shift Isomerism in Cation-Radicals"
J. Chem Soc. Perkin 2, 1461-1473 (1993). DOI

101-150

(101)
CHAPTER
N.D. Epiotis, S. Shaik, W. Zander
"Rearrangements: A Theoretical Approach" in: "Rearrangements in Ground and Excited States"
P. De Mayo, Ed. Academic Press, New York, 1980, pp 1-94.
• (102)
CHAPTER
S.S. Shaik
"The Collage of SN2 Reactivity Patterns. A State Correlation Diagram Model"
Prog. Phys. Org. Chem., 15, 197-337 (1985).
• (103)
CHAPTER
S.S. Shaik
"A Qualitative Valence Bond Approach to Organic Reactions" in "New Theoretical Concepts for Understanding Organic Reactions"
NATO ASI Series C267, J. Bertran, G.I. Csizmadia, Eds.
Kluwer Publ., Dordrecht, Holland, 1989.
(104)
BOOK
N.D. Epiotis, W. Cherry, S. Shaik, R.L. Yates, F. Bernardi
"Structural Theory of Organic Chemistry"
Top. Curr. Chem. 70, 1-250 (1977).
• (105)
BOOK
S.S. Shaik, H.B. Schlegel, S. Wolfe
"Theoretical Aspects of Physical Organic Chemistry. Application to the SN2 Transition State"
Wiley Interscience, NY, 1992.
(106)
C. Lifshitz, Y. Gutkis, A. Ioffe, J. Laskin, S. Shaik
"Is the Tropylium (Tr+) Formed from Toluene at Its Thermochemical Threshold"
Int. J. Mass Spectrom. Ion Processes, 125, R7-R11 (1993). DOI
(107)
C. Lifshitz, Y. Gutkis, J. Laskin, A. Ioffe, S. Shaik
"Threshold Formation of Benzylium (Bz+) and Tropylium (Tr+) From Toluene. Nonstatistical behavior in Franck-Condon Gaps"
J. Phys. Chem., 97, 12291-12295 (1993). DOI
• (108)
S. Shaik
"A Primer for Valence Bond Mixing and Avoided Crossing: General Paradigms in Chemical Reactivity"
J. Mol. Liq., 61, 49-79 (1994). DOI
• (109)
S. Shaik, A. Ioffe, A.C. Reddy, A. Pross
"What is A Good Approximation for Transition State Structure? Menshutkin and Ionic SN2 Reactions"
J. Am. Chem. Soc., 116, 262-273 (1994). DOI
• (110)
S. Shaik, A.C. Reddy
"Transition States, Avoided crossing States and Valence Bond Mixing: Fundamental Reactivity Paradigms"
J. Chem. Soc., Faraday Trans., 90, 1631-1642 (1994). DOI
(111)
A. C. Reddy, D. Danovich, A. Ioffe and S. Shaik
"Does Electron Transfer Always Proceed Via Electron Transfer Pathways? Tortuous Electron Transfer by H+/H.Shuttle in the Reaction of H2O with C2H6+.. An Ab Initio Study".
J. Chem. Soc.Perkin 2 submitted.
(112)
THESIS
S.S. Shaik
"Spin InVersion in Triplet Reactions"
Ph.D. Dissertation, University of Washington, 1978.
University Microfilms, 300 N. Zeeb Road, Ann Arbor, Michigan 48106, USA.
• (113)
S. Shaik, A.C. Reddy, A. Ioffe, J.P. Dinnocenzo, D.Danovich, J.K. Cho
"Reactivity Paradigms: Transition State Structure, Mechanisms of Barrier Formation, and Stereospecificity of Nucleophilic Cleavage of s-Cation Radicals"
J. Am. Chem. Soc., 117, 3205-3222 (1995). DOI
°°(114)
A. Fiedler, D. Schröder, S. Shaik, H. Schwarz
"Electronic Structures and Gas-Phase Reactivities of Cationic Late Transition-Metal Oxides"
J. Am. Chem. Soc., 116, 10734-10741 (1994). DOI
(115)
J. Blum, M.S. Fichman, L. Efron, S. Shaik, R.G. Harvey
"On the Regioselectivity in Transformation of benzo[a]pyrene 4,5-Oxide and 3-Methylcholantrene 11,12-Oxide to the Corresponding ß-Amino-Alcohol Derivatives"
Tetrahedron Lett., 50, 8505-8514 (1994). DOI
(116)
U. Samuni, S. Kahana, R. Fraenkel, Y. Haas, D. Danovich, S. Shaik
"The ICN-INC System: Experiment and Quantum Chemical Calculations"
Chem. Phys. Lett., 225, 391-394 (1994). DOI
• (117)
S. Shaik, P.C. Hiberty
"VB Mixing and Curve Crossing Diagrams in Chemical reactivity and Bonding"
Adv. Quant. Chem., 26, 99-163 (1995).
° (118)
P.C. Hiberty, D. Danovich, A. Shurki, S. Shaik
"Why Does Benzene Possess a D6h Symmetry? A Quasiclassical Approach for Probing p-Bonding and Delocalization Energy"
J. Am. Chem. Soc., 117, 7760-7768 (1995). DOI
(119)
A. Valdman, S. Ruhman, S. Shaik, G.N. Sastry
"Coherent Photochemistry in Solution: Impulsive Photoselective Photolysis of Mn2(CO)10"
Chem. Phys. Lett., 230, 110-116 (1994). DOI
(120)
D. Danovich, J. Hrusák, S. Shaik
"Ab Initio Calculations for Small Iodo Clusters. Good Performance of Relativistic Effective Core Potentials"
Chem. Phys. Lett., 233, 249-256 (1995). DOI
•• (121)
A.C. Reddy, D. Danovich, S. Shaik
"Electron Transfer Mechanistic Manifold and Variable Transition State Character. A Theoretical Investigation of Model Electron Transfer Processes Between Nucleophiles and Cation Radicals"
J. Chem. Soc. Perkin Trans., 2, 1525-1539 (1995). DOI
•• (122)
G.N. Sastry, S. Shaik
"Stereochemistry and Regiochemistry in Model Electron Transfer and Substitution Reactions of a Radical Anion with an Alkyl Halide"
J. Am. Chem. Soc., 117, 3290-3291 (1995). DOI
(123)
P.C. Hiberty, S. Humble, D. Danovich, S. Shaik
"What is Physically Wrong with the Description of Odd-Electron Bonding by Hartree-Fock Theory? A Simple Nonempirical Remedy"
J. Am. Chem. Soc., 117, 9003-9011 (1995). DOI
•• (124)
G. N. Sastry, A.C. Reddy, S. Shaik
"Orbital Selection Rules and Their Structural Consequences in the Electron Transfer and Polar Reactions of Cyclizable Anion Radicals"
Angew. Chem., Int. Ed., 34, 1495-1497 (1995).
Angew. Chem., 107, 1619-1621 (1995). DOI
(125)
M. K. Scheller, T. Sommerfeld, H. -G. Weikert, L. S. Cederbaum, D. Danovich and S. Shaik.
"On the Stability of Free Carbonate Dianion".
J. Phys. Chem., second draft ready.
°° (126)
S. Shaik, D. Danovich, A. Fiedler, D. Schröder, H. Schwarz
"Two-State-reactivity in Organometallic Gas Phase Ion Chemistry"
Helv. Chem. Acta, 78, 1393-1407 (1995). DOI
•• (127)
A.C. Reddy, G.N. Sastry, S. Shaik
"Electron Transfer Mechanisms: A Mechanistic Changeover Induced by an Intramolecular Spacer in a Model Reaction of the C2H4+/NH3 Pair"
J. Chem. Soc., Perkin Trans., 2, 1717-1719 (1995). DOI
° (128)
S. Shaik, A. Shurki, D. Danovich, P.C. Hiberty
"Origins of the Exalted b2u Frequency in the First Excited State of Benzene."
J. Am. Chem. Soc., 118, 666-671 (1996). DOI
° (129)
S. Zilberg, Y. Haas, S. Shaik
"Electronic Spectrum of Anthracene: an Ab Initio Molecular Orbital Calculation Combined with a Valence-Bond Interpretation"
J. Phys. Chem., 99, 16558-16565 (1995). DOI
•• (130)
G.N. Sastry, D. Danovich and S. Shaik
"Towards the Definition of Maximum Allowable Tightness of an Electron transfer Transition State in the Reactions of Anion radicals and Alkyl Halides"
Angew. Chem., Int. Ed., 35, 1098-1100 (1996).
Angew. Chem., 108, 1208-1211 (1996). DOI
° (131)
S. Shaik, S. Zilberg, Y. Haas
"A Kekulé-Crossing Model for the Anomalous behavior of the b2u Modes of Polyaromatic Hydrocarbons in the Lowest Excited 1B2u State"
Acc. Chem. Res., 29, 211-218 (1996). DOI
(132)
D. Lauvergnant, P.C. Hiberty, D. Danovich, S. Shaik
"Comparison of the C-Cl and Si-Cl Bonds. A Valence Bond Study"
J. Phys. Chem., 100, 5715-5720 (1996). DOI
•• (133)
G.N. Sastry, S. Shaik
"Structured Electron Transfer Transition State. Valence Bond Configuration Mixing Analysis and Ab Initio Calculations of the Reaction of Formaldehyde Radical Anion with Methyl Chloride"
J. Phys. Chem., 100, 12241-12252 (1996). DOI
(134)
E.M. Conwell, J. Perlstein, S. Shaik
"Interchain Photoluminescence in Poly (phenylene vinylene) Derivatives"
Phys. Rev. B, 54, part II, R2308-R2310 (1996). DOI
(135)
H. Zuilhof, J.P. Dinnocenzo, A.C. Reddy, S. Shaik
"A Comparative Study of Ethane and Propane Cation Radicals by B3LYP Density Functional and High-Level Ab Initio Methods"
J. Phys. Chem., 100, 15774-15784 (1996). DOI
• (136)
L. Eberson, R. González-Luque, M. Merchán, F. Radner, B.O. Roos, S. Shaik
"Radical Cations of Nonalternant Systems as Probes of the Shaik-Pross VB Configuration Mixing Model"
J. Chem. Soc., Perkin Trans., 2, 463-472 (1997). DOI
°° (137)
D. Danovich, S. Shaik
"Spin Orbit Coupling in the Oxidative Activation of H-H by FeO+. Selection Rules and Reactivity Effects"
J. Am. Chem. Soc., 119, 1773-1786 (1997). DOI
(138)
S. Shaik, H. Zuilhoff, J.P. Dinnocenzo
"Electromerism in Cation Radicals"
First draft complete
° (139)
S. Shaik, A. Shurki, D. Danovich, P.C. Hiberty
"A Different Story of Benzene"
The Proceeding of the WATOC Conference, July 1996
J. Mol. Struct. (THEOCHEM), 398-399, 155-167 (1997). DOI
•• (140)
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"
J. Am. Chem. Soc., 119, 9237-9245 (1997). DOI
•• (141)
G.N. Sastry, S. Shaik
"A Theoretical Study of Electron Transfer and Substitution Mechanisms of Cyanoformaldehyde Anion Radical and Alkyl Halides: The Role of Steric Hindrance"
J. Am. Chem. Soc., 120, 2131-2145 (1998). DOI
°° (142)
S. Shaik, M. Filatov, D. Schro¨der, H. Schwarz
"Electronic Structure Makes a Difference: Cytochrome P-450 Hydroxylation of Hydrocarbons as a Two-State Reactivity"
Chem. Eur. J., 4, 193-199 (1998). DOI
(143)
An Electronic Publication:
D. Danovich, S. Shaik
"Ionization Energies and Electron Affinities of Fullerenes"
http://yfaat.ch.huji.ac.il/c60art.html
(144a)
J.N. Harvey, D. Schröder, W. Koch, D. Danovich, S. Shaik, H. Schwarz
"Electron Transfer Reactivity in the Bond Activation of Organic Fluorides by Calcium Monocation"
Chem. Phys. Lett., 273, 164-170 (1997). DOI
(144b)
J.N. Harvey, D. Schröder, W. Koch, D. Danovich, S. Shaik, H. Schwarz
"Electron Transfer Reactivity in the Bond Activation of Organic Fluorides by Calcium Monocation"
Chem. Phys. Lett., 278, 391-397 (1997), Erratum in Full DOI
• (145)
S. Shaik
"The Valence Bond Curve Crossing Model for Chemical
Reactivity: An Interface between Computational Chemistry, Theory and Experiment"
Encyclopedia of Computational Chemistry, 5, 3143-3156 (1998).
P.v.R. Schleyer, H.F. Schaefer, P.R. Schreiner, Eds., Wiley & Sons. DOI
° (146)
A. Shurki, S. Shaik
"The Distortive Tendency of Benzene p-Electrons: How is it Related to Observables?"
Angew. Chem., Int. Ed., 36, 2205-2208 (1997).
Angew. Chem., 109, 2322-2324 (1997). DOI
(147)
D. Danovich, C.M. Marian, T. Neuheuser, S.D. Peyerimhoff, S. Shaik
"Spin Orbit Coupling Patterns Induced by Twist and Pyramidalization Modes in C2H4: A Quantitative Study and Qualitative Analysis"
J. Phys. Chem. A, 102, 5923-5936 (1998). DOI
• (148)
A. Shurki, S. Shaik
"The Perfectly Resonating State. A Chemical Model for the Transition State."
J. Mol. Struct. (THEOCHEM), 424, 37-45 (1998).
The Lionel Salem Festschrieft Issue DOI
(149)
J.P. Dinnocenzo, M. Mercha´n, B.O. Roos, S. Shaik, H. Zuilhof
"Theoretical Study of the Electronic Spectra of Phenylcyclopropane and Cumene Cation
Radicals: Interplay of Experiment and Theory"
J. Phys. Chem. A, 102, 8979-8987 (1998). DOI
• (150)
S. Shaik, A. Shurki
"Valence Bond Diagrams and Chemical Reactivity"
Angew. Chem., Int. Ed., 38, 586-625 (1999).
Angew. Chem. 111, 616-657 (1999). DOI

151-200

°° (151)
M. Filatov, S. Shaik
"Theoretical Investigation of Two-State-Reactivity Pathways of H-H Activation by FeO+: Addition-Elimination, ‘Rebound’ and Oxene-Insertion Mechanisms"
J. Phys. Chem. A, 102, 3835-3846 (1998). DOI
(152)
S. Grimme, M. Woeller, S.D. Peyerimhoff, D. Danovich, S. Shaik
"Theoretical Study of the Radationless Decay Channels of Triplet State Norbornene"
Chem Phys. Lett., 287 601-607 (1998). DOI
° (153)
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"
Angew Chem., Int. Ed., 37, 1394-1397 (1998).
Angew. Chem., 110, 1470-1473 (1998). DOI
(155)
M. Filatov, S. Shaik
"Spin Restricted Density Functional Approach to Open Shell Systems"
Chem. Phys. Lett., 288, 689-697 (1998). DOI
(156)
W. Wu, S.-J. Zhong, S. Shaik
"VBDFT(s): A Hu¨ckel-type Semi-empirical Valence Bond (VB) Method Scaled to Density Functional Energies. Application to Linear Polyenes"
Chem. Phys. Lett., 292, 7-14 (1998). DOI
(157)
D. Danovich, W. Wu, S. Shaik
"No-Pair Bonding in the High-Spin 3Su+ State of Li2. A Valence Bond Study of its Origins"
J. Am. Chem. Soc., 121, 3165-3174 (1999). DOI
(158)
J.M. Galbraith, A. Shurki, S. Shaik
"A Valence Bond Study of Bonding in First Row Transition Metal Hydride Cations. What Energetic Role Does Covalency Play?"
J. Chem. Phys. A, 104, 1262-1270 (2000). DOI
(159)
A. Shurki, P.C. Hiberty, S. Shaik
"Charge-Shift Bonding in Group IVB Halides: A Valence
Bond Study of H3M-Cl (M ) C, Si, Ge, Sn, Pb) Molecules"
J. Am. Chem. Soc., 121, 822-834 (1999); 121, 9768 (1999) (Errata). DOI
(159a)
A. Shurki, P.C. Hiberty, S. Shaik
J. Am. Chem. Soc., 121, 9768 (1999) (Errata). DOI
°° (160)
M. Filatov, N. Harris, S. Shaik
"A Theoretical Study of Electronic Factors Affecting Hydroxylation by Model Ferryl Complexes of Cytochrome P-450 and Horse-Radish Peroxidase"
J. Chem. Soc., Perkin Trans., 2, 399-411 (1999). DOI
(161)
M. Filatov, S. Shaik
"Application of Spin-Restricted Open-Shell Kohn-Sham Method to Atomic and Molecular Multiplet States"
J. Chem. Phys., 110, 116-125 (1999). DOI
• (162)
N. Harris, W. Wu, W.H. Saunders, Jr., S. Shaik
"Origins of Nonperfect Synchronization in the Lowest Energy Path of the Identity Proton Transfer Reaction of Allyl Anion + Propene. A VBSCF Study"
J. Phys. Org. Chem., 12, 259-262 (1999).
(163)
W. Wu, S. Shaik
"VB-DFT: A Nonempirical Hybrid method Combining Valence Bond Theory and Density Functional Energies"
Chem. Phys. Lett., 301, 37-42 (1999). DOI
[164]
Y. Apeloig, S. Shaik, Eds.
"Application of Theory to Organic and Organometallic Molecules"
Isr. J. Chem., 23, 1-152 (1983).
[165]
Y. Apeloig, S. Shaik, Eds.
"Computational Quantum Chemistry- A Cornerstone of Chemical Research", Honoring 1992 Wolf Prize Recipient John A. Pople.
Isr. J. Chem., 33, part A 339-351 (1993).
Isr. J. Chem., 33, part B 353-457 (1993).
[166]
M. Woeller, S. Grimme, S.D. Peyerimhoff, D. Danovich, M. Filatov, S. Shaik
"A Theoretical Study of the Triplet State Radiationless Decay Mechanisms of Cyclic Olefins"
J. Phys. Chem. A, 104, 5366-5373 (2000). DOI
[167]
J.M. Galbraith, E. Blank, S. Shaik, P.C. Hiberty
"p Bonding in second and Third Row Molecules: Testing the Strength of Linus’s Blanket"
Chem. Eur. J., 6, 2425-2434 (2000). DOI
[168]
M. Filatov, S. Shaik
"An Ensemble-Referenced Kohn-Sham (ERKS) Method and Its Application to Diradicaloid Situations"
Chem. Phys. Lett., 304, 429-437 (1999). DOI
[169]
M. Filatov, S. Shaik, M. Woeller, S. Grimme, S.D. Peyerimhoff
"Locked Olefins with a Short Triplet State’s Lifetime"
Chem. Phys. Lett., 316, 135-140 (2000). DOI
[170]
J.M. Galbraith, P.R. Schreiner, N. Harris, W. Wu, A. Wittkopp, S. Shaik
"A Valence Bond Study of the Bergman Cyclization: Geometric Features, Resonance Energies, and NICS Values"
Chem. Eur. J., 6, 1446-1454 (2000).
[171]
M. Filatov, S. Shaik
"Tetramethylene Ethane (TME) Diradical: Experiment and Density Functional Theory Reach and Agreement"
J. Phys. Chem. A, 103, 8885-8889 (1999). DOI
[172]
N. Harris, S. Shaik, D. Schröder, H. Schwarz
"Single- and Two-State Reactivity in the Gas Phase Activation of Norbornane by ‘Bare’ FeO+"
Helv. Chem. Acta, 82, 1784-1797 (1999). DOI
[173]
M. Filatov, N. Harris, S. Shaik
"On the ‘Rebound’ Mechanism of Alkane Hydroxylation by Cytochrome P-450: Electronic Structure of the Intermediate and the Electron Transfer Character in the Rebound Step"
Angew. Chem., Int. Ed., 38, 3510-3512 (1999)
Angew. Chem. 111, 3730-3733 (1999). DOI
[174]
N. Harris, S. Cohen, M. Filatov, F. Ogliaro, S. Shaik
"Two-State-Reactivity in the Rebound Step of Alkane Hydroxylation by Cytochrome P-450. Origins of Free Radicals with Finite Lifetime"
Angew. Chem., Int. Ed., 39, 2003-2007 (2000). DOI
[175]
Chapter
D. Schröder, S. Shaik, H. Schwarz
"Characterization, Orbital Description, and Reactivity Patterns of Transition-Metal Oxo Species in the Gas Phase", in: "Metal-oxo and Metal-peroxo Species in Catalytic Oxidations", B. Meunier, Editor
Struct. Bonding, 79, 92-123 (2000).
[176]
D. Schröder, S. Shaik, H. Schwarz,
"Two-State Reactivity as a new Concept in Organometallic Chemistry"
Acc. Chem. Res., 33, 139-145 (2000). DOI
[177]
D. Danovich, D. Schröder, I. Kretzchmar, H. Schwarz, S. Shaik
"Electron Transfer and Group Transfer in FeO+/CH3CHO"
Second draft is ready.
[178]
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"
J. Phys. Chem. A, 104, 8744-8758 (2000). DOI
[179]
M. Filatov, S. Shaik
"Diradicaloids: Description by the Spin-Restricted Ensemble-Referenced Kohn-Sham (REKS) Density Functional Method"
J. Phys. Chem. A, 104, 6628-6636 (2000). DOI
[180]
D. Danovich, F. Ogliaro, M. Karni, Y. Apeloig, D.L. Cooper, S. Shaik
"Silynes (RC=SiR´) and Disilynes (RSi=SiR´): Why Are Less Bonds Worth Energetically More? "
Angew. Chem., Int. Ed., 40, 4023-4026 (2001); 40, 647(2001) (Erratum). DOI
[181]
W. Wu, D. Danovich, A. Shurki, S. Shaik
"Why Do Polyenes Behave as a Collection of Localized Double Bonds, while They are in Fact Highly Delocalized?"
Second draft is ready.
[182]
J.N. Harvey, S. Grimme, M. Woeller, S.D. Peyerimhoff, D. Danovich, S. Shaik
"Computational Prediction of the ISC Rate for Triplet Norbornene"
Chem. Phys. Lett., 322, 358-362 (2000). DOI
* [183]
F. Ogliaro, N. Harris, S. Cohen, M. Filatov, S.P. de Visser, S. Shaik
"A Model ‘Rebound’ Mechanism of Methane Hydroxylation by Cytochrome P450: Stepwise and Effectively Concerted Pathways and their Reactivity Patterns"
J. Am. Chem. Soc., 122, 8977-8989 (2000). DOI
[184]
A. Shurki, P.C. Hiberty, F. Dijkstra, S. Shaik
"Aromaticity and Antiaromaticity: What Role do Ionic Configuration Play in Delocalization and Induction of Magnetic Properties?"
J. Phys. Org. Chem., 16, 731-745 (2003). DOI
[185]
N. Harris, W. Wu, W.H. Saunders, Jr., S. Shaik
"Origins of Nonperfect Synchronization in the Lowest Energy
Path of Identity Proton Transfer reactions Leading to Delocalized Anions. A VBSCF Study"
J. Am. Chem. Soc., 122, 6754-6758 (2000). DOI
[186]
M. Filatov, W. Reickien, S.D. Peyerimhoff, S. Shaik
"Why is the Mixture of H2 and Oxygen O2 Kinetically Stable?"
J. Phys. Chem. A, 104, 12014-12020 (2000). DOI
* [187]
F. Ogliaro, S. Cohen, M. Filatov, N. Harris, S. Shaik
"The High-valent Compound I of Cytochrome P450: The Nature of the Fe-S Bond and the Role of the Thiolate Ligand as Internal Electron Donor"
Angew. Chem., Int. Ed., 39, 3851-3855 (2000).
Angew. Chem., 122, 4009-4013 (2000).
Erratum: Angew. Chem., Int. Ed., 40, 647 (2001). DOI
[188]
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"
J. Am. Chem. Soc., 123, 130-134 (2001). DOI
* [189]
F. Ogliaro, M. Filatov, S. Shaik
"Alkane Hydroxylation by Cytochrome P450: Is Kinetic Isotope Effect a Reliable Probe of Transition State Structure?"
Eur. J. Inorg. Chem., 2455-2458 (2000). DOI
[191]
S. Shaik, A. Shurki, D. Danovich, P.C. Hiberty
"A Different Story of p-Delocalization: The Distortivity of p-Electrons and Its Chemical Manifestations"
Chem. Rev., 101, 1501-1539 (2001). DOI
[192]
P.C. Hiberty, C. Megret, L. Song, W. Wu, S. Shaik
"Barriers for Hydrogen vs. Halogen Exchange - An experimental Manifestation of Charge-Shift Bonding"
J. Am. Chem. Soc., 128, 2836-2843 (2006). DOI
[193]
D. Schröder, C. Trage, H. Schwarz, D. Danovich, S. Shaik
"Inner-Sphere Electron Transfer in Metal-Cation Chemistry"
Int. J. Mass Spectrom., 200, 163-175 (2000). DOI
[194]
S. Shaik, W. Wu, K. Dong, L. Song, P.C. Hiberty
"Identity Hydrogen Abstraction Reactions, X• + H-X´?-> XH + X´• (X?X´?CH3, SiH3, GeH3, SnH3, PbH3): A Valence Bond Modeling"
J. Phys. Chem. A, 105, 8226-8235 (2001). DOI
[195]
K. Jug, P.C. Hiberty, S. Shaik
"s-p Energy Separation in Modern Electronic Theory for Ground State Conjugated Systems"
Chem. Rev., 101, 1477-1500 (2001). DOI
* [196]
F. Ogliaro, S. Cohen, S.P. de Visser, S. Shaik
"Medium Polarization and Hydrogen Bonding Effects on Compound I of Cytochrome P450: What Kind of a Radical It Really Is?"
J. Am. Chem. Soc., 122, 12892-12893 (2000). DOI
[197]
S.P. de Visser, Y. Alpert, D. Danovich, S. Shaik
"No-Pair Bonding in High-Spin Lithium Clusters: n+1Lin (n=2-6)"
J. Phys. Chem. A, 104, 11223-11231 (2000). DOI
[198]
M. Filatov, S. Shaik
"Artificial Symmetry Breaking in Radicals Is Avoided by the Use of the REKS Method"
Chem. Phys. Lett., 332, 409-419 (2000). DOI
[199]
S.P. de Visser, M. Filatov, S. Shaik
"REKS Calculations on ortho- meta- and para-Benzyne"
Phys. Chem. Chem. Phys., 2, 5046-5048 (2000). DOI
[200]
W. Wu, S. Shaik, W.H. Saunders, Jr.
"A Comparative Study of Identity Proton Transfer Reactions Between Simple Atoms and Groups by VBSCF Methods"
J. Phys. Chem. A, 106, 11616-11622 (2002). DOI

201-250

* [201]
S.P. de Visser, F. Ogliaro, N. Harris, S. Shaik
"Multi-State Epoxidation of Ethene by Cytochrome P450: a Quantum Chemical Study"
J. Am. Chem. Soc., 123, 3037-3047 (2001). DOI
* [202]
S.P. de Visser, F. Ogliaro, S. Shaik
"How Does Ethene Inactivate Cytochrome P450 En-Route to Its Epoxidation? A Density Functional Study"
Angew. Chem. Int. Ed., 40, 2871-2874 (2001). DOI
[203]
S.P. de Visser, M. Filatov, S. Shaik
"Myers-Saito and Schmittel Cyclization of hepta-1,2,4-triene-6-yne: a Theoretical REKS Study"
Phys. Chem. Chem. Phys., 3, 1242-1245 (2001). DOI
[204]
F. Ogliaro, S.P. de Visser, J.T. Groves, S. Shaik
"Chameleon States: The High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analog"
Angew. Chem., Int. Ed., 40, 2874-2878 (2001). DOI
[204a]
F. Ogliaro, S.P. de Visser, J.T. Groves, S. Shaik
Corrigendum: "Chameleon States: The High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analog"
Angew. Chem., Int. Ed., 40, 3503 (2001). DOI
[205]
S. Shaik
"Chemical Reactivity and Valence Bond Diagrams: A Personal Account"
Chem. Isr., 6, 4-11 (2001).
[206]
P.C. Hiberty, S. Shaik
"The Distortive Tendencies of p-Electronic Systems, the Relationship to Isoelectronic s-Bonded Analogs, and Observables: A Unified Description Free of the Classical Paradoxes"
Phys. Chem. Chem. Phys., 6, 224-231 (2004). DOI
[207]
W. Wu, Y. Luo, L. Song, S. Shaik
"VBDFT(s): a Semiempirical Valence Bond Method: Application to Linear Polyenes Containing Oxygen and Nitrogen Heteroatoms"
Phys. Chem. Chem. Phys., 3, 5459-5465 (2001). DOI
[208]
BOOK
P.C. Hiberty, S. Shaik
"BOVB- A Valence Bond Method Incorporating Static and Dynamic Correlation Effects"
Valence Bond Theory. Theoretical and Computational Chemistry, in: "Valence Bond Theory"
D.L. Copper, D.J. Klein, Eds. Elsevier Publications, NY, 2002, Chapter 7, pp 187-225.
[209]
F. Ogliaro, S.P. de Visser, S. Cohen. J. Kaneti, S. Shaik
"The Experimentally Elusive Oxidant of Cytochrome P450: A Theoretical ‘Trapping’ Aiming Closer to the ‘Real’ Species"
ChemBioChem, 2, 848-851 (2001). DOI
[210]
S.P. de Visser, F. Ogliaro, Z. Gross, S. Shaik
"What is the Difference Between the Manganese Porphyrin and Corrole Analogs of Cytochrome P450’s Compound I?"
Chem. Eur. J., 7, 4954-4960 (2001). DOI
[211]
L. Song, W. Wu, K. Dong, P.C. Hiberty, S. Shaik
"Valence Bond Modeling of Barriers in the Nonidentity Hydrogen Abstraction Reactions,
X´• + H-X -> X´H + X• (X?X´?CH3, SiH3, GeH3, SnH3,PbH3)"
J. Phys. Chem. A, 106, 11361-11370 (2002). DOI
[212]
S. P. de Visser, D. Danovich, W. Wu, S. Shaik
"Ferromagnetic Bonds: Properties of "No-pair" Bonded High-Spin Lithium Clusters; N+1LiN (N ) 2-12)"
J. Phys. Chem. A, 106, 4961-4969 (2002). DOI
[213]
S.P. de Visser, F. Ogliaro, S. Shaik
"Can Stereospecific Epoxidation by Compound I of Cytochrome P450 Proceed in a Concerted Synchronous
Manner?" J. Chem. Soc., Chem. Commun., 2322-2323 (2002). DOI
[214]
S.P. de Visser, J. Kaneti, R. Neumann, S. Shaik
"Olefin Epoxidation by H2O2 is Accelerated by Fluorinated Alcohols: Template Catalysis"
J. Org. Chem., 68, 2903-2912 (2003). DOI
[215]
S. Shaik, D. Danovich, B. Silvi, D. Lauvergant, P.C.Hiberty
"Charge-Shift Bonding: A Class of Electron-Pair Bonds that Emerges from Valence Bond Theory and Is Supported by the Electron Localization Function Approach"
Chem Eur. J., 11, 6358-6371 (2005). DOI
[216]
P.C. Hiberty, S. Shaik
"BOVB- A Modern Valence Bond Theory that Includes Dynamic Correlation"
Theor. Chem. Acc., 108, 255-275 (2002). DOI
[217]
F. Ogliaro, S.P. de Visser, S. Cohen, P.K. Sharma, S. Shaik
"Searching for the Second oxidant in the Catalytic Cycle of Cytochrome P450: A Theoretical Investigation of the Iron(III)-Hydroperoxo Species and Its Epoxidation Pathways"
J. Am. Chem. Soc., 124, 2806-2817 (2002). DOI
[218]
S.P. de Visser, F. Ogliaro, S. Shaik
"Is it Possible to Generate a Mn(V) Ground State in Manganese-oxo Porphyrins? A Density Functional Study"
In press
[219]
S.P. de Visser, F. Ogliaro, P.K. Sharma, S. Shaik
"Hydrogen Bonding Modulates the Selectivity of Enzymatic Oxidation by P450: A Chameleon Oxidant Behavior by Compound I"
Angew. Chem., Int. Ed., 41, 1947-1951 (2002). DOI
[220]
W. Wu, L. Song, Z. Cao, Q. Zhang, S. Shaik
"VBCI: A Practical Valence Bond Method Incorporating Dynamic Correlation"
J. Phys. Chem. A, 106, 2721-2726 (2002). DOI
[221]
S.P. de Visser, D. Kumar, S. Shaik
"How Do Aldehyde Side Products Occur During Alkene Epoxidation by Cytochrome P450? Theory Reveals a State-Specific Multi-State Reactivity"
J. Inorg. Biochem., 98, 1183-1193 (2004). DOI
[222]
S. Shaik, P.C. Hiberty
"Myth and Reality in the Attitude Toward Valence Bond (VB) Theory: Are Its Failures Real?"
Helv. Chim. Acta, 86, 1063-1083 (2003). DOI
[223]
S.P. de Visser, S. Shaik
"Catalytic Epoxidation of Ethene by the Manganese Analogue of Compound I of Cytochrome P450".
[224]
S. Shaik
"Chemistry- A Central Pillar of Human Culture"
Angew. Chem., Int. Ed., 42, 3208-3215 (2003). DOI
[224b]
S. Shaik
"Die Chemie - eine zentrale Saule der menschlichen Kultur"
Angew. Chem., 115, 3326-3333 (2003). DOI
[225]
F. Ogliaro, S.P. de Visser, S. Shaik
"The ‘Push’ Effect of Thiolate Ligands in Cytochrome P450: A Theoretical Gauging"
J. Inorg. Biochem., 91, 554-567 (2002). DOI
[226]
S. Shaik, S.P. de Visser, W. Wu, L. Song, P.C. Hiberty
"Reply to Comment on: "Identity Hydrogen Abstraction Reactions, X• + H-X???? XH + X?• (X=X??CH3, SiH3, GeH3, SnH3, PbH3): A Valence Bond Modeling"
J. Phys. Chem. A, 106, 5043-5045 (2002). DOI
[227]
J.C. Schöneboom, H. Lin, N. Reuter, W. Thiel, S. Cohen, F. Ogliaro, S. Shaik
"The Elusive Oxidant of Cytochrome P450 Enzymes: Characterization by Combined Quantum Mechanical/Molecular Mechanical (QM/MM) Calculations"
J. Am. Chem. Soc., 124, 8142-8151 (2002). DOI
[228]
S. Cohen, F. Ogliaro, S.P. de Visser, J. Kaneti, S. Shaik
"Does Polarizing Medium Affect the Kinetics of Alkane Hydroxylation by Compound I of Cytochrome P450?"
J. Inorg. Biochem., 86, 183 (2001).
[229]
S.P. de Visser, F. Ogliaro, S. Shaik
"Does Stereospecific Oxidation by Compound I of Cytochrome P450 Ever Proceed in a Concerted Manner?"
J. Inorg. Biochem., 86, 198 (2001).
[230]
F. Ogliaro, S.P. de Visser, S. Shaik
"Does the Catalytic Cycle of Cytochrome P450 Involve a Second Oxidant? A Theoretical Investigation of the hydroperoxo Hypothesis"
J. Inorg. Biochem., 86, 363 (2001).
[231]
D. Cremer, M. Filatov, V. Polo, E. Kraka, S. Shaik
"Implicit and Explicit Coverage of Multi-reference Effect by Density Functional Theory"
J. Mol. Sci., 3, 604-638 (2002)
(an electronic journal http://www.mdpi.org/ijms/)
[232]
Y. Luo, L. Song, W. Wu, D. Danovich, S. Shaik
"The Ground and Excited States of Polyenyl Radicals, C2n-1H2n+1 (n ) 2-13): A Valence Bond Study"
ChemPhysChem, 5, 515-528 (2004). DOI
** [233]
S.P. de Visser, F. Ogliaro, P.K. Sharma, S. Shaik
"What Factors Affect the Regioselectivity of Oxidation by Cytochrome P450? A DFT Study of Allylic Hydroxylation and Double Bond Epoxidation in a Model Reaction"
J. Am. Chem. Soc., 124, 11809-11826 (2002). DOI
[234]
S.P. de Visser, M. Filatov, P.R. Schreiner, S. Shaik
"A REKS Assessment of the Face-Diagonal Bond in 1,3-Dihydrocubane and Comparison with Benzyme Radicals"
Eur. J. Org. Chem., 4199-4204 (2003). DOI
[235]
P.K. Sharma, S.P. de Visser, F. Ogliaro, S. Cohen and S.Shaik
"Is the Ruthenium Analog of Compound I of Cytochrome P450 an Efficient Oxidant? A Theoretical Investigation of the Methane Hydroxylation Reaction" J. Am. Chem Soc., 124, 2291-2300 (2003). DOI
[236]
S.P. de Visser, P.K. Sharma, D. Kumar, R. Neuman, S. Shaik
"Computer Generated High Valent Iron-Oxo and manganese-Oxo Species with Polyoxometalate Ligands- How do they Compare with the Iron-Oxo Species of Heme Enzymes?"
Angew. Chem., Int. Ed., 42, 5661-5665 (2004). DOI
[237]
J.C. Schöneboom, S. Cohen, H. Lin, S. Shaik, W. Thiel
"QM/MM Investigation of the Mechanism of C-H Hydroxylation of Camphor by Cytochrome P450cam: Theory Supports a Two-State Rebound Mechanism"
J. Am. Chem. Soc., 126, 4017-4034 (2004). DOI
[238]
P.K. Sharma, S.P. de Visser, S. Shaik
"Can a Single Oxidant with Two Spin-States Masquerade as Two Oxidants?"
J. Am. Chem. Soc., 125, 8698-8699 (2003). DOI
[239]
W. Wu, W.H. Saunders, S. Shaik
"VB Calculations for the E2 Reaction of Fluoride ion with Ethyl Fluoride. Implications for the More
O’Ferrall-Jencks Diagram"
Can. J. Chem., 83, 1649-1653 (2006).
[240]
S. Shaik, F. Ogliaro, S.P. de Visser, H. Schwarz, D. Schröder
"Two State Reactivity (TSR) Mechanism of Hydroxylation and Epoxidation by Cytochrome P450 Revealed by Theory"
Curr. Opin. Chem. Biol., 6, 556-567 (2002). DOI
[241]
J. Li, X. Li, S. Shaik, H.B. Schlegel
"A single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio of CH2O-• + CH3Cl"
J. Phys. Chem. A, 108, 8526-8532 (2004). DOI
[242]
L. Song, W. Wu, P.C. Hiberty, D. Danovich, S. Shaik
"An Accurate Barrier for the Hydrogen Exchange Reaction from Valence Bond Theory: Is Valence Bond Theory Coming of Age?"
Chem. Eur. J., 9, 4540-4547 (2003). DOI
[243]
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). DOI
[244]
L. Song, W. Wu, P.C. Hiberty, S. Shaik
"The Identity SN2 Reaction X- + CH3-X -> X-CH3 + X- in the Gas Phase and in Solution: A Valence Bond Study"
Chem. Eur. J., 12, 7458-7466 (2006). DOI
[245]
S. Shaik, S. Cohen, S.P. de Visser, P.K. Sharma, D. Kumar, S. Kozuch, F. Ogliaro, D. Danovich
"The "Rebound Controversy": An Overview and Theoretical Modeling of the Rebound Step in Mono-Oxygenations by Cytochrome P450"
Eur. J. Inorg. Chem., 207-226 (2004). DOI
[246]
S.P. de Visser, S. Shaik
"A Proton-Shuttle Mechanism Mediated by the Porphyrin in Benzene Hydroxylation by Cytochrome P450 Enzymes"
J. Am. Chem. Soc., 125, 7413-7424 (2003). DOI
[247]
S. Shaik, P.C. Hiberty
"Valence Bond Theory, Its History, Fundamentals and Applications- A Primer"
Rev. Comput. Chem., 20, 1-100 (2004).
[248]
R. Ben-Daniel, S.P. de Visser, S. Shaik, R. Neumann
"Electrophilic Aromatic Chlorination and Haloperoxidation of Chloride Catalyzed by Polyfluorinated Alcohols: A New Manifestation of Template Catalysis"
J. Am. Chem. Soc., 125, 12116-12117 (2003). DOI
[249]
S.P. de Visser, S. Shaik, P.K. Sharma, D. Kumar, W. Thiel
"The Active Species of Horse Radish Peroxidase (HRP) and Cytochrome P450: Two Electronic Chameleons"
J. Am. Chem. Soc. 125, 15779-15788 (2003). DOI
[250]
S. Shaik, D. Danovich, P.C. Hiberty
"N5- : The First Aromatic Species Whose Unifrom Geometry is Driven by the ?-Electrons"
In preparation.

251-300

[251]
P.K. Sharma, S. Shaik
"Science: Viewing La Vega" (Web site review)
Angew. Chem., Int. Ed., 42, 968-969 (2003). DOI
[252]
S. Shaik, S.P. de Visser
"Computational Approaches to Cytochrome P450 Functions",
in: Ortiz de Montellano, P. R., Ed. "Cytochrome P450: Structure, Mechanism and Biochemistry",
third ed.; Kluwer Academic Publications/Plenum Press: New York, 2005.
[253]
R. Hoffmann, S. Shaik, P.C. Hiberty
"Conversation on VB vs. MO Theory: A Never Ending Rivalry?"
Acc. Chem. Res., 36, 750-756 (2003). DOI
[254]
S. Shaik, D. Danovich
"Why do Large Conjugated Aromatic Rings Undergo Bond Localization?"
In preparation
[255]
L. Song, W. Wu, Q. Zhang, S. Shaik
"A Practical Valence Bond Method: A Configuration Interaction Method Approach with Perturbation Theoretic Facility"
J. Comput. Chem. 25, 472-478 (2004). DOI
[256]
D. Kumar, S.P. de Visser, P.K. Sharma, S. Cohen, S. Shaik
"Radical Clock Substrates, Their C-H Hydroxylation Mechanism by Cytochrome P450 and Other Reactivity Patterns: What Does Theory Reveal About Clocks’ Behavior?"
J. Am. Chem. Soc., 126, 1907-1920 (2004). DOI
[257]
S. Shaik
"The Protein, the Active Species, and the Chameleon: Reactivity Patterns of Oxygen Transfer by P450"
Proceedings of the 13th International Conference on Cytochrome P450, Prague, June 29-July 3, 2003,
P. Anzenbacher, J. Hudecek, Eds. Monduzzi Editore, Bologna, Italy, 2003, pp 93-97.
[258]
D. Kumar, S.P. de Visser, S. Shaik
"How Does Product Isotope Effect Prove the Operation of a Two-State ‘Rebound’ Mechanisms in C-H Hydroxylation by Cytochrome P450?"
J. Am. Chem. Soc., 125, 13024-13025 (2003). DOI
[259]
S. Kozuch, T. Leifels, S. Shaik, W.-D. Woggon
"New Synthetic Models of Cytochrome P450: How Different are they from the Natural Species?"
SynLett., 4, 675-684 (2005). DOI
[260]
S. Shaik
"Autobiography of Sason S. Shaik"
J. Phys. Chem. A. 112, 12724-12736 (2008). DOI
[261]
S. Kozuch, S. Shaik, A. Jutand, C. Amatore
"Active Zero-Valent Palladium Catalysts: Characterization by Density Functional Calculations"
Chem. Eur. J., 10, 3072-3080 (2004). DOI
[262]
P.K. Sharma, R. Kevorkiants, S.P. de Visser, D. Kumar, S. Shaik
"Porphyrin Traps its Terminator! Concerted and Stepwise Porphyrin Degradation Mechanisms Induced by Heme-Oxygenase and Cytochrome P450"
Angew. Chem., Int. Ed., 43, 1149-1152 (2004).
Angew. Chem. 116, 1129-1132 (2004). DOI
[263]
Y. Chen, L. Song, W. Wu, S. Shaik
Chem. J. Chin. Univ. 24, 2227 (2003).
[264]
H. Lin, J.C. Scho¨neboom, S. Cohen, S. Shaik, W. Thiel
"QM/MM Study of the Product Enzyme Complex in P450cam Catalysis"
J. Phys. Chem. B, 108, 10083-10088 (2004). DOI
[265]
W. Wu, L. Song, Q. Zhang, S. Shaik
"VBCI: A Valence Bond Configuration Interaction Method that Includes Dynamic Correlation"
Encyclopedia of Computational Chemistry, Vol. 5
P.v.R. Schleyer, N.L. Allinger, T. Clark, J. Gasteiger, H.F. Schaefer, P.R. Schreiner, Eds. Wiley-VCH, Chichester, 2004
DOI, online edition. http://www.mrw.interscience.wiley.com/ecc/articles/cu0017/abstractfs.html
[266]
D. Kumar, S.P. de Visser, P.K. Sharma, E. Derat, S. Shaik
"The Axial Ligand Effect on Propene Oxidation by Horseradish Peroxidase vs Cytochrome P450 Enzymes"
J. Biol. Inorg. Chem., 10, 181-189 (2005). DOI
£[267]
B. Meunier, S.P. de Visser, S. Shaik
"Mechanism of Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes"
Chem. Rev., 104, 3947-3980 (2004). DOI
[268]
S. Shaik
"Is My Chemical Universe Localized or Delocalized? Is there a Future For Chemical Concepts?"
New. J. Chem., 31, 2015-2028 (2007). DOI
[269]
S. Shaik, P.C. Hiberty
"A Valence Bond Diagram Approach - A Paradigm for Chemical Reactivity",
Chapter 23, pp 635-668. In:"Theory and Applications of Computational Chemistry: The First 40 Years"
C.E. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria, Eds. Elsevier, Amsterdam, 2005.
[270]
C. Hazan, S. Shaik
"QM/MM of Propene Oxidation by P450cam".
In preperation.
[271]
Z. Chen, J. Song, S. Shaik, P.C. Hiberty, W. Wu
"Valence Bond Perturbation Theory. A Valence Bond Method that Incorporates Perturbation Theory"
J. Phys. Chem. A. 113, 11560-11569 (2009). DOI
[272]
D. Kumar, S.P. de Visser, S. Shaik
"Oxygen Economy of Cytochrome P450: What is the Origin of the Mixed Functionality as a Dehydrogenase-Oxidase Enzyme Compared with it Normal Function?"
J. Am. Chem. Soc., 126, 5072-5073 (2004). DOI
[273]
S. Cohen, S. Shaik
"QM/MM of Cyclohexene Oxidation by P450cam"
In preparation.
[274]
L. Song, W. Wu, Q. Zhang, S. Shaik
"VBPCM: A Valence Bond Method that Incorporates a Polarizable Continuum Model"
J. Phys. Chem. A, 108, 6017-6024 (2004). DOI
[275]
S. Shaik, S.P. de Visser, D. Kumar
"An External Electric Field Will Control the Selectivity of Enzymatic-Like Bond Activations"
J. Am. Chem. Soc., 126, 11746-11749 (2004). DOI
[276]
S. Shaik, S.P. de Visser, D. Kumar
"One Oxidant, Many Pathways: A Theoretical Perspective of Monoxygenation Mechanisms by Cytochrome P450"
J. Biol. Inorg. Chem., 9, 661-668 (2004). DOI
[277]
P. Su, L. Song, W. Wu, P.C. Hiberty, S. Shaik
"Valence Bond Calculations of Hydrogen Transfer Reactions: A General Predictive Pattern Derived from Theory"
J. Am. Chem. Soc., 126, 13539-13549 (2004). DOI
[278]
P. Su, L. Song, W. Wu, P.C. Hiberty, S. Shaik
"The Dioxygen Molecule: A Valence Bond Description of a Historically Enigmatic Molecule"
J. Comput. Chem., 28, 185-197 (2007). DOI
[279]
D. Kumar, S.P. de Visser, S. Shaik
"Theory Favors Stepwise Mechanism of Porphyrin Degradation by a Ferric Hydroxperoxide Model Species of Heme Oxygenase"
J. Am. Chem. Soc., 127, 8204-8213 (2005). DOI
[280]
S.P. de Visser, D. Kumar, S. Cohen, R. Shacham, S. Shaik
"A Predictive Pattern of Computed Barriers for C-H hydroxylation by Compound I of Cytochrome P450"
J. Am. Chem. Soc., 126, 8362-8363 (2004). DOI
[281]
D. Danovich, S. Shaik, F. Nesse, J. Echeverria, G. Aullon, S. Alvarez
"Understanding the Nature of the CH-HC Interactions in Alkanes"
J. Chem. Theor. Comput. 9, 1977-1991 (2013). DOI
[282]
D. Kumar, S.P. de Visser, P.K. Sharma, H. Hirao, S. Shaik
"Sulfoxidation Mechanisms Catalyzed by Cytochrome P450 and Horseradish Peroxidase Models: Spin-Selection Induced by the Ligand"
Biochemistry, 44, 8148-8158 (2005). DOI
[283]
C. Amatore, A. Jutand, F. Lemaiˆtre, J.-L. Ricard, S. Kozuch, S. Shaik
"Formation of Anionic Palladium(0) Complexes Ligated by the Trifluoroacetate Ion and their Reactivity in Oxidative Addition"
J. Organomet. Chem., 689, 3728-3734 (2004). DOI
[284]
A. Altun, S. Shaik, W. Thiel
"Systematic QM/MM Investigation of Factors that Affect the Cytochrome P450cam - Catalyzed Hydrogen Abstraction of Camphor"
J. Comput. Chem., 27, 1324-1337 (2006). DOI
[285]
S.P. de Visser, D. Kumar, M. Danovich, N. Nevo, D. Danovich, P.K. Sharma, W. Wu, S. Shaik
"Ferromagnetic Bonding: High Spin Copper Clusters (n+1Cun; n = 2-12) Devoid of Electron Pairs But Possessing Strong Bonding"
J. Phys. Chem. A, 110, 8510-8518 (2006). DOI
[286]
D. Kumar, S.P. de Visser, S. Shaik
"Multi-State reactivity in the Epoxidation of Styrene by Compound I of Cytochrome P450: Mechanisms of Products and Side Products Formation"
Chem Eur. J., 11, 2825-2835 (2005). DOI
[287]
**
[288]
S. Shaik, D. Kumar, S.P. de Visser
"A Valence Bond Modeling of Trends in Hydrogen Abstraction Barriers and Transition States of Hydroxylation Reactions Catalyzed by Cytochrome P450" J. Am. Chem. Soc., 130, 10128-10140 (2008). DOI
130, 14016 (2008) (Correction). DOI
?[289]
S. Shaik, S.P. de Visser, D. Kumar, A. Altun, W. Thiel
"Theoretical Perspective on Structure and Mechanisms of Cytochrome P450 Enzymes"
Chem. Rev., 105, 2279-2328 (2005). DOI
[290]
C. Li, W. Wu, D. Kumar, S. Shaik
"Kinetic Isotope Effect is a Sensitive Probe of Spin State Reactivity in C-H Hydroxylation of N,N-Dimethylaniline by Cytochrome P450"
J. Am. Chem. Soc., 128, 394-395 (2006). DOI
[291]
**
[292]
P.C. Hiberty, S. Shaik
"Some Frequently Asked Questions About the Distortive Tendencies of p-Electronic Systems"
Theor. Chem. Acc., 114, 169-181 (2005). DOI
[293]
P. Su, L. Song, W. Wu, S. Shaik, P.C. Hiberty
"Heterolytic Bond Dissociation in Water: Why So Easy for C4H9Cl But Not for C3H9SiCl?"
J. Phys. Chem. A, 112, 2988-2997 (2008). DOI
[294]
S.P. de Visser, D. Kumar, S. Shaik, W. Thiel
"Dual-Channel Proton-Relay Mechanism for Dioxygen Activation During the Catalytic Cycle of Cytochrome P450cam Leading to the Active Species Compound I".
[295]
S. Cohen, S. Shaik
"A QM/MM Study of the Ferrous-CO Complex of the L358P Mutant of Cytochrome P450".
In preparation.
[296]
S. Shaik
"The Lewis Legacy - The Chemical Bond; A Territory and Heartland of Chemistry"
J. Comput. Chem., 28, 51-61 (2007).
[297]
S. Shaik
"A Valence Bond Model for Conical Intersections"
In preparation.
[298]
M.E. Elkhani, S. Shaik
"A Topological Study of the Ferromagnetic "No-Pair Bonding" in Maximum-Spin Lithium Clusters: n+1Lin (n=2-6)"
Theor. Chem. Acc., 116, 390-397 (2006). DOI
[299]
D. Kumar, H. Hirao, L. Que, Jr., S. Shaik
"Theoretical Investigation of C-H Hydroxylation by (N4Py)FeIV=O2+: An Oxidant More Powerful than P450?"
J. Am. Chem. Soc., 127, 8026-8027 (2005). DOI
[300]
****

301-350

[301]
C. Hazan, D. Kumar, S.P. de Visser, S. Shaik
"A Density Functional Study of the Factors that Influence the Chemoselectivity of Toluene Hydroxylation by Cytochrome P450 Enzymes"
Eur. J. Inorg. Chem., 2966-2974 (2007). DOI
[302]
S. Kozuch, A. Jutand, C. Amatore, S. Shaik
"What Makes for a Good Catalytic Cycle? A Theoretical Study of the Role of Anionic Pd(0) in the Cross-Coupling Reaction of An Aryl Halide with a Nucleophile"
Organometallics, 24, 2319-2330 (2005). DOI
[303]
**
[304]
D. Kumar, H. Hirao, S.P. de Visser, J. Zheng, D. Wang, W. Thiel, S. Shaik
"New Features in the Catalytic Cycle of Cytochrome P450 During Formation of Compound I from Compound 0"
J. Phys. Chem. B, 109, 19946-19951 (2005). DOI
[305]
D. Danovich, S. Shaik
"A Valence Bond Description of the Triple Bonds in HXN and HNX (X = C, Si)"
In preparation
[306]
S. Shaik
"A Tale of Two States", pp 233-249.
In "Modeling Molecular Structure and Reactivity in Biological Systems"
K.J. Naidoo, J. Brady, M.J. Field, J. Gao, M. Hann, Eds. RSC Publishing, Thomas Graham House, Science Park, Milton Road, Cambridge CB4 0WF, UK, 2006
[307]
***
[308]
E. Derat, S. Cohen, S. Shaik, A. Altun, W. Thiel
"The Principal Active Species of Horseradish Peroxidase, Compound I: A Hybrid Quantum Mechanical/Molecular Mechanical Study"
J. Am. Chem. Soc., 127, 13611-13621 (2005). DOI
[309]
** Hajime Orbitals Project
[310]
E. Ploshnik, D. Danovich, P.C. Hiberty, S. Shaik
"The Nature of the Triple Bonds Between Principal Elements, and the Origin of Trans-Bent Geometries; A Valence Bond Study"
J. Chem. Theor. Comput. 7, 955-968 (2011). DOI
[311]
H. Hirao, D. Kumar, L. Que, Jr., S. Shaik
"Two-State Reactivity in C-H Hydroxylation by Non-Heme Iron Oxo Complexes"
J. Am. Chem. Soc., 128, 8590-8606 (2006). DOI
[312]
S. Cohen, D. Kumar, S. Shaik
"In Silico Design of a Mutant of Cytochrome P450 Containing Selenocysteine"
J. Am. Chem. Soc. 128, 2649-2653 (2006). DOI
[313]
**
[314]
D. Kumar, E. Derat, A.M. Khenkin, R. Neumann, S. Shaik
"The High-Valent Iron-Oxo Species of Polyoxometalate, if it Can Be Made, Will Be a Highly Potent Catalyst for C-H Hydroxylation and Double-Bond Epoxidation"
J. Am. Chem. Soc., 127, 17712-17718 (2005). DOI
[315]
H. Hirao, D. Kumar, W. Thiel, S. Shaik
"Two-States and Two More in the Mechanisms of Hydroxylation and Epoxidation by P450"
J. Am. Chem. Soc., 127, 13007-13018 (2005). DOI
[316]
A. Altun, R.A. Friesner, V. Guallar, S. Shaik, W. Thiel,
"The Effect of Heme Environment on the Hydrogen Abstraction of Camphor in P450cam Catalysis: A QM/MM Study"
J. Am. Chem. Soc., 128, 3924-3925 (2006). DOI
[317]
G. Frenking, S. Shaik
Foreword to the Issue "90 Years to the Lewis Concept"
J. Comput. Chem., 28, 1-3 (2007). DOI
[318]
P.C. Hiberty, S. Shaik
"Some Recent Developments of Ab Initio Valence Bond Theory"
J. Comput. Chem., 28, 137-151 (2007). DOI
[319]
D. Kumar, H. Hirao, S. Shaik, P.M. Koslowski
"A Proton-Shuffle Mechanism of O-O Activation for the Formation of the High-Valent Oxo-Iron Species of Bleomycin"
J. Am. Chem. Soc., 128, 16148-16158 (2006). DOI
[320]
BOOK
S. Shaik, P.C. Hiberty
"A Chemist's Guide to VB Theory"
Wiley-Interscience, 2008.
[321]
E. Derat. D. Kumar, H. Hirao, S. Shaik
"Gauging the Relative Oxidative Powers of Compound I, Ferric-Hydroperoxide and the Ferric-Hydrogen Peroxide Species of Cytochrome P450 towards C-H Hydroxylation of a Radical Probe Substrate"
J. Am. Chem. Soc., 128, 473-484 (2006). DOI
[322]
P. Su, F. Ying, W. Wu, P.C. Hiberty, S. Shaik
"The Menshutkin SN2 Reaction H3N + CH3Cl - H3HCH3+ + Cl-: A VBPCM Study"
ChemPhysChem, 8, 2603-2614 (2007). DOI
[323]
L. Zhang, F. Ying, W. Wu, P.C. Hiberty, S. Shaik
"Topology of Charge Density for Chemical Bonds from Valence Bond Theory: A Probe of Bonding Types"
Chem. Eur. J., 15, 2979-2989 (2009).
[324]
S. Kozuch, S. Shaik
"A Combined Kinetic-Quantum Mechanical Model for Assessment of Catalytic Cycles: Application to the Cross Coupling and Heck Reactions"
J. Am. Chem. Soc., 128, 3355-3356 (2006). DOI
[325]
W. Lai, H. Chen, K.-B. Cho, S. Shaik
"External Electric Field Can Control the Catalytic Cycle of Cytochrome P450cam: A QM/MM Study"
J. Phys. Chem. Lett. 1, 2082-2087 (2010). DOI
[326]
E. Derat, S. Shaik
"The Poulos-Kraut Mechanism of Compound I Formation in Horseradish Peroxidase: A QM/MM Study"
J. Phys. Chem B, 110, 10526-10533 (2006). DOI
[327]
**
[328]
H. Hirao, S. Shaik, P.M. Koslowski
"Theoretical Analysis of Structural and Electronic Properties of Metalloporphyrin p-Cation Radicals"
J. Phys. Chem. A, 110, 6091-6099 (2006). DOI
[329]
E. Derat, S. Shaik
"Two-state Reactivity, Electromerism, Tautomerism and ‘Surprise‘?Isomers In The Formation of Compound II, of the Enzyme Horseradish Peroxidase, From The Principal Species, Compound I"
J. Am. Chem. Soc., 128, 8185-8198 (2006). DOI
[330]
** TSR – collaboration with Neese, Thiel, Harvey
[331]
K. Kühnel, E. Derat, J. Terner, S. Shaik, I. Schlichting
"Structure and Quantum Chemical Characterization of Chloroperoxidase Compound 0, a Common Intermediate of Diverse Heme Enzymes"
Proc. Natl. Acad. Sci. U.S.A., 104, 99-104 (2007). DOI
[332]
H. Hirao, K. B. Cho, and S. Shaik
"QM/MM Theoretical Study of the Pentacoordinate Mn(III) and Resting States of Manganese Reconstituted Cytochrome P450cam"
J. Biol. Inorg. Chem., 13, 521-530 (2008). DOI
[333]
*
[334]
M. Ahlquist, S. Kozuch, S. Shaik, D. Tanner, P.-O. Norrby
"Correspondence: On the Performance of Continuum Solvation Models for the Solvation Energy of Small Anions"
Organometallics, 25, 45-47 (2006). DOI
[335]
D. Kumar, S. Shaik
"Microperoxidase-5 : Reactivity of a Microheme Enzyme ".
In preparation
[336]
J. Li, S. Shaik, H.B. Schlegel
"A Single Transition State Serves Two Mechanisms. The Branching Ratio for CH2O-• + CH3Cl on Improved Potential Energy Surface"
J. Phys. Chem. A, 110, 2801-2806 (2006). DOI
[337]
E. Derat, D. Kumar, R. Neumann, S. Shaik
"Seeking for New Robust Catalysts for Monooxygenations Made From Polyoxometalate: An Iron-Oxo Derivative of the Lindqvist Anion"
Inorg. Chem., 45, 8655-8663 (2006). DOI
[338]
A.M. Khnekin, D. Kumar, S. Shaik, R. Neumann
"Characterization of Mn(V) Oxo Polyoxometalate Intermediates and their Properties in Oxygen Transfer Reactions"
J. Am. Chem. Soc., 128, 15451-15460 (2006). DOI
[339]
K.-B. Cho, Y. Moreau, D. Kumar, D.A. Rock, J.P. Jones, S. Shaik
"Formation of the Active Species of Cytochrome P450 Using Iodosylbenzene: A Case For Spin Selective Reactivity"
Chem. Eur. J., 13, 4103-4115 (2007).
DOI
[340]
S. Shaik, H. Hirao, D. Kumar
"Reactivity Patterns of Cytochrome P450- Multi-State Functionality of the Active Species and the Two States-Two Oxidants Conundrum"
Nat. Prod. Rep., 24, 533-552 (2007). DOI
[341]
E. Derat, S. Shaik
"An Efficient Proton-Coupled Electron Transfer Process During Oxidation of Ferulic Acid by Horseradish Peroxidase: Coming a Full Cycle"
J. Am. Chem. Soc., 128, 13940-13949 (2006). DOI
[342]
D. Fishelovitch, C. Hazan, H. Hirao, H.J. Wolfson, R. Nussinov, S. Shaik
"A QM/MM Study of the Active Species of the Human P450 3A4, and the Influence Thereof of the Cooperative Binding of Substrates"
J. Phys. Chem. B, 111, 13822-13832 (2007). DOI
[343]
S. Kozuch, S. Shaik
"A Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber-Bosch Process and the Effect of Reagents Concentration"
J. Phys. Chem. A, 112, 6032-6041 (2008). DOI
[344]
C. Li, W. Wu, K.B. Cho, S. Shaik
"Oxidation of Tertiary Amines by Cytochrome P450 – Kinetic Isotope Effect as a Spin-State Reactivity Probe"
Chem. Eur. J. 15, 8492-8503 (2009).
[345]
Y. Wang, K. Han, S. Shaik
"A New Mechanism of Ethanol Oxidation by CYP2E1"
ChemBioChem, 8, 277-281 (2007). DOI
[346]
Y. Wang, D. Kumar, C. Yang, H. Wang, K. Han, S. Shaik
"A Theoretical Study of the Mechanism of Cytochrome P450-Catalyzed Demethylation of N,N-dimethylanilines"
J. Phys. Chem. B, 117, 7700-7710 (2007). DOI
[347]
** Mn-P450 Compound I
[348]
Y. Moreau, H. Chen, E. Derat, H. Hirao, C. Bolm, S. Shaik
"NR Transfer Reactivity of Azo-Compound I of P450 - How Does the Nitrogen Substituent Tunes the Reactivity?"
J. Phys. Chem. B, 111, 10288-10299 (2007). DOI
[349]
S. Kozuch, S. E. Lee, S. Shaik
"A Theoretical Analysis of the Catalytic Cycle of a Nickel Cross-Coupling Process: Application of the Energetic Span Model"
Organometallics. 28, 1303 (2009). DOI
[350]
H. Hirao, L. Que, Jr., W. Nam, S. Shaik
"A TSR Rationale for the Counterintuitive Axial Ligand Effect on the C-H Activation Reactivity of Nonheme Fe(IV)=O Oxidants"
Chem. Eur. J., 14, 1740-1756 (2008). DOI

351-400

[351]
K.-B. Cho, H. Hirao, H. Chen, M.-A. Carvajal, S. Cohen, E. Derat, W. Thiel, S. Shaik
"Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study"
J. Phys. Chem. A., 112, 13128-13138 (2008). DOI
[352]
S. Sivarmakirshnan, Y. Jiang, T. Hayashi, S. Cohen, S. Shaik, P.R. Ortiz de Montellano
"Calculated and Experimental Spin State of Seleno Cytochrome P450".
Angew. Chem. Int. Ed., 48, 7193-7195 (2009).
[353]
** New catalysts with Neumann.
[354]
D. Kumar, A. Altun, S. Shaik, W. Thiel
"Water as a Biocatalyst in Cytochrome P450"
Faraday Discussions, 148, 373-383 (2011). DOI
[355]
S. Cohen, S. Kozuch, C. Hazan, S. Shaik
"Does Substrate Oxidation Determine the Regioselectivity of Cyclohexene and Propene Oxidation by Cytochrome P450?"
J. Am. Chem. Soc., 128, 11028-11029 (2006). DOI
[356]
**
[357]
J. Zheng, D. Wang, W. Thiel, S. Shaik
"QM/MM Study of Mechanisms for Compound I Formation in the Catalytic Cycle of Cytochrome P450"
J. Am. Chem. Soc., 128, 13204-13214 (2006). DOI
[358]
P.C. Hiberty, R. Ramozzi, L. Song, W. Wu, S. Shaik
"The Physical Origins of Large Covalent-Ionic Resonance Energies in Some Two-Electron Bonds"
Faraday Discuss., 135, 261-272 (2007). DOI
[359]
H. Hirao, D. Kumar, H. Chen, R. Neumann, S. Shaik
"The Electronic Structure of Reduced Phosphovanadomolybdates and the Implications on Their Use in Catalytic Oxidation Induced by Electron Transfer"
J. Phys. Chem. C, 111, 7711-7719 (2007). DOI
[360]
H. Chen, Y. Moreau, E. Derat, S. Shaik
"QM/MM Study of Mechanisms of Heme Degradation by the Enzyme Heme Oxygenase: The Strategic Function of the Water Cluster"
J. Am. Chem. Soc., 130, 1953-1965 (2008). DOI
[361]
K.-B. Cho, E. Derat, S. Shaik
"The Compound I Species of Nitric Oxide Synthase Synthase: The Active Site Protonation State"
J. Am. Chem. Soc., 129, 3182-3188 (2007). DOI
[362]
E. Derat, S. Shaik, C. Rovira, P. Vidossich, M. A. Prieto
"The Effect of a Water Molecule on The Mechanism of Formation of Compound 0 in HRP"
J. Am. Chem. Soc., 129, 6346-6347 (2007).
DOI
[363]
H. Hirao, D. Kumar, S. Shaik
"On the Identity and Reactivity Patterns of the ‘Second Oxidant’ of T252A Mutant of Cytochrome P450cam in the Oxidation of 5-Methylenenylcamphor"
J. Inorg. Biochem., 100, 2054-2068 (2006). DOI
[364]
S. Shaik, H. Hirao, D. Kumar
"Reactivity of High-Valent Iron Oxo Species in Enzymes and Synthetic Reagents: A Tale of Many States"
Acc. Chem. Res., 40, 532-542 (2007). DOI
[365]
D. Danovich, S. Shaik
"Bound Triplet Pairs in the Highest Spin States of Coinage Metal Clusters"
J. Comp. Theor. Chem. 6, 1479-1489 (2010). DOI
[366]
VB Fe=O
[367]
FM bonding - Danovich
[368]
D. Fishelovitch, S. Shaik, H.J. Wolfson, R. Nussinov
"Structural Dynamics of the Cooperative binding of Organic Molecules by Human Cytochrome P450 (Cyp450) 3A4"
J. Am. Chem. Soc., 129, 1602-1611 (2007). DOI
[369]
A. Altun, S. Shaik, W. Thiel
"QM/MM Studies of Camphor Hydroxylation by Cytochrome P450 for Different Electronic States of Compound I and Related Intermediates"
J. Am. Chem. Soc., 129, 8978-8987 (2007). DOI
[370]
** New Clocks Paper
[371]
[372]
C. Li, L. Zhang, C. Zhang, W. Wu, H. Hirao, S. Shaik
"Which Oxidant is Really Responsible for Sulfur Oxidation by Cytochrome P450?"
Angew. Chem., Int. Ed., 46, 8168-8170 (2007). DOI
[372a]
C. Li, L. Zhang, C. Zhang, W. Wu, H. Hirao, S. Shaik
Corrigendum: "Which Oxidant is Really Responsible for Sulfur Oxidation by Cytochrome P450?"
Angew. Chem. Int. 47, 8148 (2008). DOI
[373]
**
[374]
E. Klikner, H. Hirao, S. Shaik, L. Que, Jr.
"Two-State Reactivity Model Explains Unusual Kinetic Isotope Effect Patterns in C-H Bond Cleavage by Nonheme Oxoiron(IV) Complexes."
Angew., Chem. Int. Ed. 48, 1291-1295 (2009). DOI
[375]
M. De bruyn, L. Konstantinovski, G. Leitus, S. Kozuch, S. Shaik, R. Neumann
"Unusual Complexity in the Coordination Chemistry of Palladium with the Tetradentate 1,6-bis(2-pyridyl)-2,5-dithiahexane Ligand"
Inorganic Chemistry, Submitted.
[376]
C.V. Sastri, J. Lee, K. Oh, Y.J. Lee, J. Lee, T.A. Jackson, K. Ray, H. Hirao, W. Shin, J.A. Halfen, J. Kim,
L. Que, Jr., S. Shaik, W. Nam
"Axial Ligand Tuning of a Nonheme Iron(IV)-Oxo Unit for Hydrogen Atom Abstraction"
Proc. Natl. Acad. Sci. U.S.A., 104, 19181-19186 (2007). DOI
[377]
H. Hirao, H. Chen, M.A. Carvajal, Y. Wang, S. Shaik
"Effect of External Electric Fields on the C-H Bond Activation Reactivity of Nonheme Iron-Oxo Reagents"
J. Am. Chem. Soc., 130, 3319-3327 (2008). DOI
[378]
K.B. Cho, M.A. Carvajal, S. Shaik
"First Half-Reactions Mechanism of Nitric Oxide Synthase: The Role of Proton and Oxygen Coupled Electron Transfer in the Reaction by QM/MM."
J. Phys. Chem. B. 113, 336-346 (2009). DOI
[379]
D. Wang, J. Zheng, W. Thiel, S. Shaik
"QM/MM Study of the First Proton Transfer in the Catalytic Cycle of Cytochrome P450cam and its Mutant D251N"
J. Phys. Chem. B, 112, 5126-5138 (2008). DOI
[380]
W. Wu, S. Shaik, W.H. Saunders
"VBSCF Calculations on the Bimolecular (E2) Elmination Reaction. The Nature of the Transition State".
J. Org. Chem. 75, 3722-3728 (2010). DOI
[381]
M. Unno, H. Chen, S. Kusama, S. Shaik, M. Ikeda-Saito
"Structural Characterization of the Fleeting Ferric Peroxo Species in Myoglobin: Experiment and Theory"
J. Am. Chem. Soc., 129, 13394-13395 (2007). DOI
[382]
** Menshutkin 2
[383]
** HRP/CAT with Etienne and Carme
[384]
Y. Wang, H. Hirao, H. Chen, H. Onaka, S. Nagano, S. Shaik
"Electron Transfer Activation of Chromopyrrolic Acid by Cytochrome P450 en Route to the Formation of the Antitumor Indolcarbazole Derivative - Theory Supports Experiment" J. Am. Chem. Soc., 130, 7170-7171 (2008). DOI
[385]
** BM3 -paper
[386]
S.N. Dhuri, M.S. Seo, Y.-M. Lee, H. Hirao, Y. Wang, W. Nam, S. Shaik
"Experiment and Theory Reveal the Fundamental Difference between Two-State and Single-State Reactivity Patterns in Nonheme Fe(IV)=O and Ru(IV)=O Oxidants"
Angew. Chem. Int., Ed.,, 47, 3356-3359 (2008). DOI
[387]
H. Chen, M. Ikeda-Saito, S. Shaik
"The Nature of the Fe–O2 Bonding in Oxy–Myoglobin - The Effect of the Protein".
J. Am. Chem. Soc., 130, 14778-14790 (2008). DOI
[388]
K.B. Cho, W.Z. Lai, Y. Wang, M. Hamberg, C.S. Raman, S. Shaik
"The Reaction Mechanism of Allene Oxide Synthase: Interplay of Theoretical QM/MM Calculations and Experimental Study".
Arch. Biochem. Biophys. ASAP (2010). DOI
[389]
Shaik, S. Cohen, Y. Wang, H. Chen, D. Kumar, and W. Thiel
“P450 Enzymes: Their Structure, Reactivity and Selectivity, Modeled by QM/MM Calculations”
Chem. Rev. 110, 949-1017 (2010).
[390]
D. Fishelovitch, S. Shaik, H. Wolfson, R. Nussinov
“How Does the Reductase Help Regulating the Catalytic Cycle of Cytochrome P450 3A4 Using the Conserved Water Channel?”
J. Phys. Chem B, 114, 5964-5970 (2010). DOI
[391]
[392]
W. Wu, J. Gu, J. Song, S. Shaik, P.C. Hiberty
"The "Inverted" Bond in [1.1.1] Propellane is a Charge-Shift Bond"
Angew. Chem. Int. Ed. 48, 1407-1410 (2009). DOI
[393]
P. Su, W. Wu, S. Shaik, P.C. Hiberty
"A Valence Bond Study of Low-Lying States of the NF Molecule"
Chem. Phys.Chem. , 9, 1442-1452 (2008). DOI
[394]
Y. Wang, L. Dongmei, K. Han, S. Shaik
"An Acyl Group Makes a Difference in the Reactivity Patterns of Cytochrome P450 Catalyzed N-Demethylation
of Substituted N,N-Dimethyl Benzamides – High Spin Selective Reactivity".
J. Phys. Chem. B, 114, 2964-2970 (2010).
[395]
M.A. Carvajal, S. Kozuch, S. Shaik
"Factors Controlling the Selective Hydroformylation of Internal Alkenes to Linear Aldehydes. 1. The Isomerization Step".
Organometallics, 28, 3656-3665 (2009). DOI
[396]
***
[397]
P. Su, J. Wu, J. Gu, W. Wu, S. Shaik, P.C. Hiberty
“Bonding Conundrums in the C2 Molecule: A Valence Bond Study”
J.Chem. Theor. & Comput. 7, 121-130 (2011).DOI
[398]
H. Chen, H. Hirao, E. Derat, I. Schlichting, S. Shaik
"Quantum Mechanical/Molecular Mechanical Study on Mechanisms of Compound I Formation in the Catalytic Cycle of Chloroperoxidase - An Overview on Heme Enzymes"
J. Phys. Chem. B, 112, 9490-9500 (2008). DOI
***[399]
P. Vidossich, G. Fiorini, M. Alfonso-Prieto, E. Derat, S. Shaik, C. Rovira
"On the Role of Water in Peroxidase Catalysis: A Theoretical Investigation of HRP Compound I Formation"
J. Phys. Chem. B. 114, 5161-5169 (2010). DOI
[400]
S. Shaik
Book Review on: A. Siegel, H. Siegel, P.K.O Siegel, "The Ubiquitous Role of Cytochrome P450 Proteins", Vil. 3 of Metal ions in Life Sciences, Wiley, New York (2007).
Coordination Chemistry Reviews, 253, 520-522 (2009). DOI

401-450

[401]
Y. Yong, H. Chen, M. Makino, S. Shiro, S. Nagano, H. Onaka, S. Shaik
"Theoretical and Experimental Studies of the Conversion of Chromopyrrolic Acid to an Antitumor Derivative by Cytochrome P450 StaP: The Catalytic Role of Water Molecules"
J. Am. Chem. Soc. 131, 6748-6762 (2009). DOI
[402]
[403]
[404]
M.A. Carvajal, W. Lai, K.-B. Cho, S. Shaik
"Multiple Mechanistic Pathways for the Second Half-Reaction Mechanism of Nitric Oxide Synthase: Timing of Protonation makes a Difference"
J. Am. Chem. Soc. submitted.
[405]
S. Shaik
Book Review on: “What is Chemistry?” by Peter Atkins
Angew. Chem. Int. Ed. 53, 2-3 (2015)
[406]
D. Fishelovitch, S. Shaik, H.J. Wolfson, R. Nussinov
"Theoretical Characterization of Substrate Access/Exit Channels in the Human Cytochrome P450 3A4 Enzyme: Involvement of Phenylalanine Residues in the Gating Mechanism".
J. Phys. Chem. B. 113, 13018-13025 (2009). DOI
[407]
S. Shaik, Y. Wang, H. Chen, J. Song, R. Meir
“Valence Bond Modeling and Density Functional Theory Calculations of Reactivity and Mechanism of Cytochrome P450 Enzymes: Thioether Sulfoxidation”.
Faraday Discussion, 145, 49-70 (2010).
[408]
J. Gu, Y. Lin, B. Ma, W. Wu, S. Shaik
"The Covalent Excited States of Polyene C2nH2n+2 (n = 2-8) and Polyenyl Radical C2n-1H2n+1 (n = 2-8): An Ab Initio Valence Bond Study"
J. Chem. Theo. Comput. 4, 2101-2107 (2008). DOI
[410]
Y. Kang, H. Chen, Y. J. Jeong, W. Lai, E. H. Bae, S. Shaik and Wonwoo Nam
"Reactivities of Iron(IV)-Oxo Porphyrin π-Cation Radicals Are Enhanced by Binding Electron-Donating Axial Ligands in Oxygenation Reactions"
Chem. Eur. J. 15, 10039-10046. DOI
[411]
I. Iraklii Ebralidze, L. Gregory, G. Leitus, L.J.W. Shimon, Y. Wang, S. Shaik, R. Neumann
"Structural variability in Manganese(II) Complexes of N,N'-Bis(2-pyridinylmethylene) Ethane (and Propane) Diamine Ligands"
Inorg. Chim. Acta. 362, 471-4720 (2009). DOI
[413]
S. Shaik
"So Many Appeals…Consider a Few More"
Angew. Chem. Int.Ed. 2008.
See: http://www3.interscience.wiley.com/journal/26737/home/debate/index.html.
[414]
S. Shaik, D. Danovich, W. Wu, P.C. Hiberty
"Charge-shift Bonding and its Manifestations in Chemistry"
Nature Chem. 1, 443-449 (2009). DOI
[415]
W. Lai, H. Chen, K.-B. Cho, S. Shaik
"The Effects of Substrate, Protein Environment and Proximal Ligand Mutation of Compound I and Compound 0 of Chlorperoxidase"
J. Phys. Chem. A. 113, 11763-17771 (2009). DOI
+[416]
S. Shaik, Z. Chen, W. Wu, A. Stanger, D. Danovich, P.C. Hiberty
"An Excursion from Normal to Inverted C-C Bonds Shows Clear Demarcation between Covalent and Charge-Shift Bonds"
ChemPhysChem, 10, 2658-2669 (2009). DOI
[417]
R. Meir, H. Chen. W. Lai, S. Shaik
"Oriented Electric Fields Accelerate the Diels Alder Reactions and Control the Exo/Endo Selectivity".
ChemPhysChem. 11, 301-310 (2010).
[420]
W. Lai, H. Chen, S. Shaik
"What Kinds of Ferryl Species Exist for Compound II of Chloroperoxidase? A Dialog of Theory with experiment"
J. Phys. Chem. B. 113, 7912-7917 (2009). DOI
[421]
H. Chen, J. Song, W.Z. Lai, W. Wu and S. Shaik
"Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations".
J. Chem. Theory Comput. 6, 940-953 (2010). [Selected for issue cover]
[422]
[423]
[424]
[425]
[426]
[427]
[428]
[429]
S. Kozuch, S. Shaik
"Defining the Optimal Inductive and Steric Requirement from A Cross-Coupling Catalyst Using the Energetic Span Model".
J. Mol. Catal. A: 324, 120-126 (2010). DOI
[430]
[431]
W. Wu, P. Su, S. Shaik, P.C. Hiberty
"Classical Valence Bond Approach by Modern Methods".
Chem. Rev. 111, 7557–7593 (2011). DOI
[432]
D. Janardanan, Y. Wang, P. Schyman, L. Que Jr., S. Shaik
"Fundamental Role of Exchange-Enhanced Reactivity in C-H Activation in S=2 Oxoiron(IV) Complexes".
Angew. Chem. Int. Ed. 49, 3342-3345 (2010). DOI
[433]
R. Meir, S. Kozuch, A. Uhe, S. Shaik
“How Can Theory Predict the Selectivity of Palladium Catalyzed Cross-Coupling of Pristine Aromatic Molecules?”
Chemistry- Eur. J. 17, 7623-7631 (2011). DOI
[434]
J. Echeverria, G. Aullon, D. Danovich, S. Shaik, S. Alvarez
"Dihydrogen Contacts in Alkanes are Subtle But not Faint".
Nature Chem. 3, 323- 330 (2011).DOI
[435]
[436]
[437]
[438]
[439]
[440]
[441]
[442]
[443]
P. Schyman, D. Usharani, Y. Wang, S. Shaik
"Brain Chemistry: How Does P450 Catalyze the O-Demethylation Reaction of 5-Methoxytyramine to Yield Serotonin?"
J. Phys. Chem B. 114, 7078-7089 (2010). [Selected for issue cover]
[444]
A. Uhe, S. Kozuch, S. Shaik
"Automatic Analysis of Computed Catalytic Cycles by the AUTOF Program"
J. Comput. Chem. 32, 978-985 (2011).DOI
[445]
[446]
S. Kozuch, S. Shaik
"How to Conceptualize Catalytic Cycles? The Energetic Span Model"
Acc. Chem. Res. 44, 101-110 (2011) DOI
[447]
S. Shaik, P.C. Hiberty
"A Primer on Qualitative Valence Bond Theory: A Theory Coming of Age"
WIREs Comput. Mol. Sci., 1, 18-29 (2011). DOI
[448]
[449]
R. Mas-Balleste, A.R. McDonalld, D. Reed, D. Usharani, P. Schyman, P. Milko, S. Shaik, L. Que, Jr.
"Intramolecular Gas-Phase Reactions of Synthetic Non0heme Oxoiron(IV) Ions: Proximity and Spin-State Reactivity Rules"
Chem. –Eur. J. 18, 11747-11760 (2012). DOI
[450]

451-500

[451]
[452]
S. Shaik
Report on: "Encyclopedia of Inorganic Chemistry: Computational Inorganic and Bioinorganic Chemistry", E.I. Solomon, R.A. Scott, B. King, Eds., Willey and Sons, Hobboken 2009.
Angew. Chem. Int. Ed. 49, 3111-3113 (2010); German Edition: Angew. Chem. 122, 3177-3179 (2010). DOI
[453]
S. Shaik
"Valence Bond All the Way: From the Degenerate Hydrogen Exchange to Cytochrome P450"
Phys. Chem. Chem. Phys. 12, 8706-8720 (2010). DOI
[454]
S.C. Sawant, X. Wu, J. Cho, K.-B. Cho, S.H. Kim, M.S. Seo, Y.M. Lee, M. Kubo, T. Ogura, S. Shaik, W. Nam
"Water as an Oxygen source: Synthesis, Characterization, and Reactivity Studies of a Mononuclear Nonheme Mn(IV)-Oxo Complex"
Angew. Chem. Int. Ed. 49, 8190-8194 (2010). DOI
[455]
W. Z. Lai, H. Chen, T. Matsui, K. Omori, M. Unno, M. Ikeda-Saito, S. Shaik
"The Enzymatic Ring Opening Mechanism of Verdoheme by the Heme Oxygenase: A Combined X-ray Crystallography and QM/MM Study"
J. Am. Chem. Soc. 132, 12960-12970 (2010). DOI
[456]
P. Schyman, W.Z. Lai, H. Chen, Y. Wang, S. Shaik
"The Directive of the Protein: How does Cytochrome P450 Select the Mechanism of Dopamine Formation?”
J. Am. Chem. Soc. 133, 7977-7984 (2011). DOI
[457]
[458]
[459]
[460]
S. Shaik, W.Z. Lai, H. Chen, Y. Wang
"The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs"
Acc. Chem. Res. 43, 1154-1165 (2010). DOI
[461]
D. Danovich, S. Shaik
"Bound Triplet Pairs in the Highest Spin States of Monovalent Metal Clusters"
Pages 149-174 in: The Chemical Bond, Vol. 2. G. Frenking and S. Shaik, eds. Wiley-VCH, Wenheim, Germany, 2014.
[462]
H. Chen, W.Z. Lai, S. Shaik
"Exchange-enhanced H-Abstraction Reactivity of High-Valent Non-Heme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories"
J. Phys. Chem. Lett. 1, 1533-1540 (2010). DOI
[463]
K.B. Cho, S. Shaik, W. Nam
"Theoretical Predictions of a Highly Reactive Non-Heme Fe(IV)=O Species with a High-Spin Ground State".
Chem. Commun. 46, 4511-4513 (2010). DOI
[464]
D. Usharani, C. Zazza, W. Z. Lai, M. Chourasia, L. Waskell, S. Shaik
"A Single Site Mutation (F429H) Converts the Enzyme CYP 2B4 to a Heme-Oxygenase: A QM/MM Study".
J. Am. Chem. Soc. 2012, 134, in press.DOI
[466]
S. Shaik
"Iron Opens to High Reactivity".
Nature Chem. 2, 347-348 (2010). DOI
[467]
S. Shaik, H. Chen, D. Janardanan
"Exchange-Enhanced Reactivity: A General Concept in Bond Activation by Metal-Oxo Enzymes and Synthetic Reagents".
Nature Chem. 3, 19-27 (2011). DOI
Nature Chem. 4, 511 (2012). DOI Corrigendum
[468]
P. Milko, P. Schyman, D. Usharani, H. Chen, S. Shaik
"Trends in Aromatic Oxidation Catalyzed by Cytochrome P450 Enzymes".
J. Chem. Theory Comput. 7, 327-339. DOI
[469]
M.S. Seo, N.H. Kim, K.-B. Cho, J.E. So, S.K. Park, M. Clemancy, R. Garcia-Serras, J.-M. Latour, S. Shaik, W. Nam
"A Mononuclear Nonheme Iron(IV)-Oxo Complex Which Is More Reactive than Cytochrome P450 Model Compound I".
Chemical Science. 2, 1039-1045 (2011). DOI
[470]
[471]
[472]
P.C. Hiberty, S. Shaik
"Modern Valence Bond Methods”
Chapter 8 in: P.A. A. Popellier, Ed., “Solving the Schrödinger equation: has everything been tried?”
Imperial College Press., World Scientific Publishing Co., London, 2011, pp. 202-236.
[473]
D. Usharani, D. Janardanan, S. Shaik
"Why does the TauD Enzyme Hydroxylate Alkanes, while an Analogous Synthetic Nonheme Reagent Desaturates them?" J. Am. Chem. Soc. 133, 176-179 (2011) DOI
[474]
[475]
[476]
S. Shaik, H. Chen
"Controversies, Surprises and take Home Lessons from Ab Inition Multireference/Multiconfigurational and DFT Calculations of Bonding of O2 and NO to Heme".
J. Biol. Inorg. Chem. 16, 841-855 (2011). DOI
[477]
***
[478]
***
[479]
W.Z. Lai, H. Chen , S. Shaik
"Will P450cam Hydroxylate or Desaturate Alkanes? QM and QM/MM Studies".
J. Phys. Chem. Lett. 2, 2229-2235 (2011). DOI
[480]
H. Chen, W.Z. Lai, S. Shaik
"Multireference and Multiconfiguration Ab Initio methods in Heme Related Systems: What Have We Learned So Far?".
J. Phys. Chem. B. 115, 1727-1742 (2011) DOI
[481]
[482]
W.Z. Lai, S. Shaik
“Can Ferric-Superoxide Act as a Potential Oxidant in P450cam? QM/MM Investigation of Hydroxylation, Epoxidation, and Sulfoxidation”
J. Am. Chem. Soc. 133, 5444-5452 (2011).
[483]
H. Chen, D. Danovich, S. Shaik
"Theoretical Toolkits for Inorganic and Bioinorganic Complexes: Their Application and Inisights"
Invited Chapter, in “Comprehensive Inorganic Chemistry II”, Vol. 9; Chapter 1, pp 2-57 (2013); J. Reedijk and K. Poeppelmeier, Eds. (S. Alvarez, Vol. 9, Ed.)
[484]
S. Shaik, and Yuandi Li, Interview: “The Magic of Chemistry”,
Highlights in Chemical Technology, November 30th Issue 12, 2010
http://www.rsc.org/Publishing/ChemTech/Volume/2010/12/sason_shaik_interview.asp
See also, the Faraday Discussion Blog:
http://blogs.rsc.org/fd/2010/12/02/interview-with-sason-shaik-the-magic-of-chemistry/
in the HTML form (http://www.rsc.org/Publishing/ChemTech/Volume/2010/12/sason_shaik_interview.asp) and as an “online magazine” (http://mag.digitalpc.co.uk/olive/ode/hchemtech/).
[485]
D. Schröder, S. Shaik
"Comment on ‘A Low-Spin Ruthenium(IV)-Oxo Complex: Does the Spin State Have an Impact on the Reactivity?".
Angew. Chem. Int. Ed. 50, 3850-3851 (2011). DOI
[487]
S. Shaik, D. Danovich, W. Wu, P. Su, H.S. Rzepa, P.C. Hiberty
"Quadruple Bonding in C2 and Analogous Eight-Valence Electron Species"
Nature Chem. 2012, 4, 195-200. DOI
[491]
Y. Wang, D. Janardanan. D. Usharani,, K. Han, L. Que, Jr., S. Shaik
"Nonheme Iron Oxidant in the Presence of Acetic Acid is the Cyclic Ferric-peracetate Complex, Not a Perferryl-Oxo Complex"
ACS. Catal. 3, 1334-1341 (2013). DOI
[494]
H. Chen, W.Z. Lai, J.N. Yao, S. Shaik
"Perferryl FeV-Oxo Non-heme Complexes: Do They Have High-Spin or Low-Spin Ground States".
J. Chem. Theory Comput. 7, 3049-3052 (2011). DOI
[495]
N. Lühmann, R. Panisch, H. Hirao, S. Shaik, T. Müller
"Disilylarenium and Fluoronium Ions".
Organometallics, 30, 4087-4096 (2011). DOI
[496]
D. Janardanan, D. Usharani, H. Chen, S. Shaik
"Modeling C-H Abstraction Reactivity of Fe(IV)O Oxidants with Alkanes: What Role do Counter Ions Play?".
J. Phys. Chem. Lett. 2, 2610-2617 (2011). DOI
[500]
S. Shaik
"Interview in the Blog “The Sceptical Chymist” in Nature Chemistry May 27, 2011, Nature Chemistry".
Link

501-550

[501]
[502]
[503]
K.B. Cho, E.J. Kim, M.S. Seo, S. Sahik, W. Nam
"Correlating DFT Energy Barriers to Experiments in Nonheme Octhedral FeIVO species"
Chem. Eur. J. 18, 10444-10453 (1012). DOI
[504]
W.Z. Lai, C. Li, H. Chen, S. Shaik
"Hydrogen Abstraction Reactivity Patterns from A to Y: The Valence Bond Way".
Angew. Chem. Int. Ed. 51, 5556-5578 (2012). DOI and DOI
[505]
U. Dandamudi, D. Janardanan, C. Li, S. Shaik
"A Theory of Bioinorganic Chemistry of Oxometal Complexes and Ananlogous Oxidants: The Exchange and Orbital-Selection Rules"
Acc. Chem. Res. 46, 471-482 (2013), DOI
[506]
[508]
[509]
C. Li, S. Shaik
"How do Fluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methan Hydroxylation? An MD and QM/MM Study"
RSC. Adv. 3, 2995-3005 (2013) DOI
[510]
[511]
[512]
[513]
R. Kang, H. Chen, S. Shaik, J. Yao
"Assessment of Theoretical Methods for Complexes of Gold(I) carbonds: Which Denisty Functional Should we Choose?".
J. Chem. Theory Comput. 7, 4002-4012 (2011).DOI
[514]
P.C. Hiberty, F. Volatron, S. Shaik
"In Defence of Hybrid Atomic Orbitals".
J. Chem. Ed. 89, 575-577 (2012). DOI
[515]
F. Ying, P. Su, Z. Chen, S. Shaik, W. Wu
"DFVB: A Density Functional Based Valence Bond Method"
J. Chem. Theory Comput. 8, 1608-1615 (2012).DOI
[516]
D. Janardanan, U. Dandamudi, S. Shaik
"The Origins of Dramatic Axial Ligand Effects: Closed-Shell Mn(V)O Complexes which Utilize Exchange-Enhanced Opend Shell Sates to Mediate Efficient H-Abstractions".
Angew. Chem. Int. Ed. 51, 4421-4425 (2012). DOI
[517]
C. Li, D. Danovich, S. Shaik
"Blended Hydrogen Atom Abstraction and Proton-Coupled Electron Transfer Mechanisms of Closed-Shell Molecules".
Che. Sci. 3, 1903-1918 (2012).DOI
[518]
K.B. Cho, H. Chen, D. Janardanan, S.P. de Visser, S. Shaik, W. Nam
"Nonheme Iron-Oxo and Superoxo Reactivities: O2 Binding and Spin Inversion Probability Matter".
Chem. Commun. 48, 2189-2191 (2012). DOI
[519]
H. Chen, K.B. Cho, W.Z. Lai, W. Nam, S. Shaik
"Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric-Superoxo Complexes".
J. Chem. Theory Comput. ASAP. DOI
[520]
K. Chen, G. Zhang, H. Chen, J. Yao, D. Danovich, S. Shaik
"Spin-Orbit Coupling and Outer-Core Correlation Effects in Ir- and Pt-Catalyzed C-H Activation"
J. Chem. Theory Comput. 8, 1641-1645 (2012). DOI
[521]
S. Shaik, D. Danovich, W. Wu, P.C. Hiberty
"The Valence Bond Perspective of the Chemical Bond"
Pages 159-196 in: The Chemical Bond, Vol. 1. G. Frenking and S. Shaik, eds. Wiley-VCH, Wenheim, Germany, 2014.
[522]
K.B. Cho, S. Shaik, W. Nam
"Theoretical Investigation into C-H Bond Activation Reactions by Nonheme MnIVO Complexes. Multi-State Reactivity with No Oxygen Rebound"
J. Phys. Chem. Lett. 3, 2851-2856 (2012). DOI
[524]
S. Shaik, H.S. Rzepa, R. Hoffmann
"One Molecule, Two Atoms, Three Views, Four Bonds?"
Angew. Chem. Int. Ed. 52, 3020-3033 (2013) DOI
[526]
R. Kang, W.Z. Lai, J. Yao, S. Shaik, H. Chen
"How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energy of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir"
J. Chem. Theory Comput. 8, 3119-3127 (2012), DOI
[527]
S. Shaik
Highlight on “Steric Crowding Can Stabilize a Labile Molecule: Solving the Hexaphenylethane Riddle"
(S. Grimme, P.R. Schreiner, Angew. Chem. Int. Ed. 50, 12639, 2011).
Computational Chemistry Highlights, April 17th, 2012.DOI
[528]
D. Danovich, A. Bino, S. Shaik
"The Formation of Triply Bonded Molecules from Two Free Carbyne Radicals via a Conical Intersection"
J. Phys. Chem. Lett. 4, 58-64 (2013). DOI
[529]
W.Z. Lai, R. Cao, G. Dong, S. Shaik, J. Yao, H. Chen
"Why is Cobalt the Best Transition Metal in Transition Metal Hangman Corroles for O-O Bond Formation During Water Oxidation?"
J. Phys. Chem. Lett. 3, 2315-2319 (2012). DOI
[530]
J. Song, Z. Chen, S. Shaik, W. Wu
"An Efficient Algorithm for Complete Active Space VBSCF Calculations"
J. Comput. Chem. 34, 38-48 (2013). DOI
[533]
W.Z. Lai, J. Yao, S. Shaik, H. Chen
"Which Density Functional Is the Best in Coputing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals?"
J. Comput. Chem. 8, 2991−2996 (2012) DOI
[534]
K.B. Cho, X. Wu, Y.-M. Lee, Y. H. Kwon, S. Shaik, W. Nam
"Evidence for an Alternative to the Oxygen Rebound Mechanisms in C-H Bond Activation by Nonheme FeIVO Complexes"
J. Am. Chem. Soc. 134, 20222-020225 (2012). DOI
[538]
B. Braida, E. Derat, S. Humble, P.C. Hiberty, S. Shaik
"The Valence Bond Workshop in Paris: The Poenix Rises from the Ashes or, Has a Love Story eith MO-Based Theoreies Begun?"
ChemPhysChem 13, 4029-4030 (2012). DOI
[539]
S. Shaik
A Brief Interview on Occasion of the August-Wilhelm von Hofmann Medal Award
ChemPhysChem, 12, 3082 (2012). DOI
[541]
S. Shaik, D. Danovich
A Comment on: A Paramagnetic Bonding Mechanism in Strong Magnetic Fields"
Computational Chemistry Highlights, August 17th, 2012. DOI
[542]
H. Chen, K. Chen, G. Zhang, J. Yao, S. Shaik
What Factors Control O2 Binding and Release Thermodynamics in Mononuclear Oxidation Catalysts?
Inorg. Chem. 52, 5088-5096 (2013). DOI
[543]
Y. Shengfa, G. Cai-Yun, S. Shaik, F. Neese
"Eletronic Structure Analysis of Multistate Reactivity in Transition Metal Catalyzed Reactions: The Case of C-H Bond Activation by Non-Heme Iron(IV)-Oxo Cores"
PCCP. 15, 8017-8030 (2013). DOI
[545]
P.C. Hiberty, S. Shaik
"Bridging Cultures"
Pages 69-90 in: The Chemical Bond, Vol. 1. G. Frenking and S. Shaik, eds. Wiley-VCH, Wenheim, Germany, 2014.
[546]
D. Danovich, S. Shaik, H. Rzepa, R. Hoffmann
"A response to the Critical Comments on ‘One Molecule, Two Atoms, Three Views, Four Bonds?"
Angew. Chem. Int. Ed. 52, 5926-5928 (2013). DOI
[547]
B. Wang, C. Li, K.-B. Cho, W. Nam, S. Shaik
"The Fe(H2O2) Complex as a Highly Efficient Oxidant in Sulfoxidation Reactions: Revival of an Underrated Oxidant in Cytochrome P450"
J. Chem. Theor. Comput. 9, 2519-2525 (2013). DOI
[548]
Y.M. Mi, K.-B. Cho, J. Cho, B. Wang, C. Li, S. Shaik, W. Nam
"A Mononuclear Non-Heme High-Spin Iron(III)-Hydroperoxo Complex as an Active Oxidant in Sulfoxidation Reactions"
J. Am. Chem. Soc. 135, 8838-8841 (2103). DOI

551-600

[552]
S. Shaik
"An Anatomy of the Two-State Reactivity Concept: Personal Reminiscences in Memoriam of Detlef Schroeder"
International Journal of Mass Spectormetry, 354-355, 5-14,(2013). DOI
[557]
Y. Yang, H. Zhang, U. Dandamudi, B. Weishu, I. Sngchoul, M. Tarasev, F. Rwere, N. Pearl, J. Meagher, C. Sun, J. Stuckey, S. Shaik, L Waskell
"Structural and Functional Characterization of a Cytochrom P450 2B4 F429H Mutant with an Axial Thiolate-Histidine Hydrogen Bond."
Biochemistry, 53, 5080-5091 (2014). DOI
[558]
U. Dandamudi, D.C. Lacy, A.S. Borovik, S. Shaik
"Dichotomous Hydrogen Atom Transfer vs. Proton-Coupled Electron Transfer During Activation of X-H Bonds (X=C, N, O) by Nonheme Iron-Oxo Complexes of Variable Basicity"
J. Am. Chem. Soc. 135, 17090-17104 (2103). DOI
[559]
G. Dong, S. Shaik, W.Z. Lai
"Oxygen Activation by Homoprotocatechuate 2,3-dioxygenase: A QM/MM Study Reveals the Key Intermediates in the Activation Cycle"
Chem. Sci. 4, 3624-3635 (2013). DOI
[561]
S. Shaik, H. Chen, U. Dandamudi, W. Thiel
"QM/MM Studies of Structure and Reactivity of Cytochrome P450 Enzymes: Methodology and Selected Applications."
Pages 133-178, in “Drug metabolism Predictions”, Ed. J. Kirchmair Wiley VCH, Weinheim, 2014.
[565]
S. Shaik, P.C. Hiberty
"Valence Bond Theory in Chemistry"
An invited chapter in: Theoretical and Computational Advances: From Atoms to Molecules to Materials”, D. Kumar, Ed. DOI
[567]
U. Dandamudi, W.Z. Lai, C. Li, D. Danovich, H. Chen
"A Tutorial for Understanding Chemical Reactivity Throught the Valence Bond Approach"
Chem. Soc. Rev. 43, 4698-4988 (2014). DOI
[568]
D. Danovich, S. Shaik
"Bonding with Parallel Spins: High Spin Clusters of Monovalent Metal Atoms"
Acc. Chem. Res. 47, 417-426 (2014). DOI
[569]
W. Wu, H. Zhang, B. Braida, S. Shaik, P.C. Hiberty
"The V State of Ethylene: Valence Bond Theory Takes Up the Challenge"
Theor. Chem. Acc. 133, 1441 (pp. 1-13) (2014). DOI
[571]
D. Danovich, P.C. Hiberty, W. Wu, H.S. Rzepa, S. Shaik
"The Nature of the 4th Bond in the Ground State of C2: The Quadruple Bond Conundrum"
Chem. Eur. J., 2014, 20, 6220-6232. DOI
[572]
W. N. Oloo, K.K. Meier, Y. Wang, S. Shaik, E. Münck, L. Que, Jr.
"Nature of the Key Oxidant in Hydrocarbon Oxidation by bio-Inspired Nonheme Iron Catalysts and H2O2/AcOH"
Nature Communications. DOI
[574]
Z. Huaiyu, D. Danovich, W. Wu, B. Briada, P.C. Hiberty, S. Shaik
"Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bind and Molecular Orbital Theories"
J. Chem. Theor. Comput. 10, 2418 (2014). DOI
[576]
S. Shaik, G. Frenking
Preface to “The Chemical Bond”, Vol. 1, pp. XIII-XXI.
Wiley-VCH, Weinheim, Germany, 2014. DOI
[577]
G. Frenking, S. Shaik
Preface to “The Chemical Bond”, Vol. 2, pp. XV-XVIII.
Wiley-VCH, Weinheim, Germany, 2014. DOI
[579]
C. Wang, D. Danovich, Y. Mo, S. Shaik
"On the Nature of the Halogen-Bond"
J. Chem. Theor. Comput. 10, ASAP (2014).DOI
[580]
G. Frenking, S. Shaik, Editors
"The Chemical Bond", Vol. 1
Wiley-VCH, Mannheim, Germany 2014. DOI
[583]
G. Mancini, U. Dandamudi, S. Shaik, Y. Yang, C. Zazza
"Cytochrome P450 2B4 and its F429H Mutant: Insights from Molecular Dynamics Simulations"
J. Phys. Chem. B. (The W.L. Jorgensen Festschrift), submitted. DOI
[591]
S. Shaik, S. Alvarez
"Intermolecular Interactions, Entropy, and Melting of Polhedranes"
Nature Chem. Submitted. DOI
[592]
B. Wang, U. Dandamudi, C. Li, S. Shaik
"Theory Uncovers and Unusua Mechanism of DNA Repair of a Leasoned Adenine by AlkB Enzymes"
J. Am. Chem. Soc. Submitted. DOI
[592]
B. Wang, U. Dandamudi, C. Li, S. Shaik
"Theory Uncovers and Unusua Mechanism of DNA Repair of a Leasoned Adenine by AlkB Enzymes"
J. Am. Chem. Soc. Submitted. DOI
[592]
B. Wang, U. Dandamudi, C. Li, S. Shaik
"Theory Uncovers and Unusua Mechanism of DNA Repair of a Leasoned Adenine by AlkB Enzymes"
J. Am. Chem. Soc. Submitted. DOI
[592]
B. Wang, U. Dandamudi, C. Li, S. Shaik
"Theory Uncovers and Unusua Mechanism of DNA Repair of a Leasoned Adenine by AlkB Enzymes"
J. Am. Chem. Soc. Submitted. DOI
[592]
B. Wang, U. Dandamudi, C. Li, S. Shaik
"Theory Uncovers and Unusua Mechanism of DNA Repair of a Leasoned Adenine by AlkB Enzymes"
J. Am. Chem. Soc. Submitted. DOI
[592]
B. Wang, U. Dandamudi, C. Li, S. Shaik
"Theory Uncovers and Unusua Mechanism of DNA Repair of a Leasoned Adenine by AlkB Enzymes"
J. Am. Chem. Soc. Submitted. DOI
[598]
S. Shaik, D. Danovich, B. Braida,. W. Wu, P.C. Hiberty
“New Landscape of Electron-Pair Bonding: Covalent, Ionic and Charge-Shift Bonds”
Structure and Bonding (The Chemical Bond – 100 Years Old and Getting Stronger), 179, 1-43 (2015).
[599]
K.B. Cho, J. Cho, S. Shaik, W. Nam
"Investigating Superoxide Transfer Through a μ-1,2-O2 Bridge between Nonheme NiIII-Peroxod and MnII Species by DFT Calculations to Bridge Theoretical and Experimental Views"
J. Phys. Chem. Lett. 5, 2437-2442 (2014). DOI
[600]
K. D. Dubey, B. Wang, S. Shaik
“Regio- and Stereo-selectivity of Fatty Acid Hydroxylation"
J. Am. Chem. Soc. 138, 837-845 (2016).
[601]
[602]
[603]
[604]
[605]
[606]
[607]
Z. Fu, J. Chen, J. Liu, S. Shaik, Y. Yong
“Ring Contraction of 2,2,6,6-Tetramethylpiperidone Mediated by Cytochrome P450 Enzymes: N-H Bond Activation Occurs via a Concerted Proton Coupled Electron Transfer Mechanism."
Chem. Eur. J. Submitted.
[608]
[609]
[610]
[611]
D. Danovich, S. Shaik
“On the Nature of Bonding in Parrallel Spin in Monovalent Metal Clusters"
Annu. Rev. Phys. Chem. 67, 419-439 (2016).
[612]
K.B. Cho, H. Hirao, S. Shaik, W. Nam
“To Rebound or Dissociate? This is the Mechanistic Question in C-H Hydroxylation by Heme and Nonheme Metal-Oxo Complexes"
Chem. Soc. Rev. (Tutorial), 45, 1197-1210 (2016).
[615]
P. Anderson, A. Petit, Juming Ho, M.P. Mitoraj, M.L. Coote, S. Shaik, D. Danovich, D.H. Ess
“Protonated Alcohols are Examples of Complete Charge-Shift Bonds"
J. Org. Chem. 79, 9998-10001 (2014).
[625]
P.C. Hiberty, D. Danovich, S. Shaik
“Comment on ‘Rabbit-Ears Hybrids, VSPER Sterics, and Other Orbital Anachronism’. A Reply to a Criticism"
Chem. Educ. Res. Pract. 16, 689-693 (2015).
[627]
S. Shaik
“A Tale of Two Mounts: The History of Chemistry at The Hebrew University"
Isr. J. Chem. 55, 781-825 (2015).
[628]
U. Dandamudi, B. Wang, D. A. Sharon, S. Shaik
“Principles and Prospects of Spin-Stated Reactivity in Chemistry and Bioinorganic Chemistry
An Invited Chapter in: “The Importance of Spins in Biochemistry and Inorganic Chemistry”, M. Swart and M. Costas, Eds. Wiley & Sons Ltd., New York, 131-156 (2016).
[629]
D. Mandal, S. Shaik
“Interplay of Tunneling, Two-state Reactivity and Bell-Evans-Polanyi Effects in C-H Activation by Nonheme Fe(IV)O Oxidants"
J. Am. Chem. Soc. 138, 2094-2097 (2016)
[631]
T. Zeng, D. Danovich, S. Shaik, N. Ananth, R. Hoffmann
“Tuning the Ground State Symmetry of Acetylenyl Radicals"
ACS Central Science, 1, 270-278 (2015).
[632]
J. Huang, C. Li, B. Wang, D. Sharon, W. Wu, S. Shaik
“Selective Chlorination of Substrates by Halogenase SyrB2 is Controlled by the Protein According to Combined QM/MM and MD Study"
ACS Catal. 6, 2694-26704 (2016).
[633A]
S. Shaik, D. Danovich, B. Braida, P. C. Hiberty
“The Quadruple Bond in C2 Reproduces the Properties of the Molecule"
Chem. Eur. J, 22, 4116-4128 (2016).
[635]
D. Mallick, S. Shaik
“Theory Reveals the Unusual Mechanism Responsible for the Distinct Reactivities of O=MnIV=O and HO-MnIVOH Towards C-H Bond Activation"
ACS Catal. 6, 2877-2888 (2016).
[636]
C. Wang, L. Guan, D. Danovich, S. Shaik, Y. Mo
“The Origins of the Directionality of Non-Covalent Intermolecular Interactions"
J. Comput. Chem. 37, 34-45 (2016).
[638]
S.N. Dhuri, K.B. Cho, Y.-M, Lee, S.Y. Shin, J.H. Kim, M. Debasish, S. Shaik, W. Nam
“Interplay of Experiment and Theory in Elucidating Mechanisms of Oxidation Reactions by a Nonheme RuIVO Complex."
J. Am. Chem. Soc. 123, 7379-7390 (2015).
[639]
B. Wang, Z. Cao, D. Sharon, S. Shaik,
“Computations Reveal a Rich Mechanistic Variation of Repair of N-Methylated DNA/RNA Nucleotides by the FTO Enzymes"
ACS. Catal. 5, 7077-7090 (2015).
[640]
[641]
[642]
[643]
[644]
[645]
J. England, J. Prakash, M.A. Cranswick, D. Mandal, Y. Guo, E. Münck, S. Shaik, L.Que Jr.
“ The Oxoiron(IV) Complex of the Ethylene-Briadged Dialycyclam Ligand Me2EBC"
Inorg. Chem. 54, 7828-7839 (2015).
[646]
R. Ramanan, K. D. Dubey, B. Wang, D. Mandal, S. Shaik
“Emergence of Function in P450-Proteins: A Combined QM/MM and MD Study of the Reactive Species in the H2O2-Dependent Cytochrome P450SPα and Its Regio- and Enantioselective Hydroxylation of Fatty Aci"d
J. Am. Chem. Soc. 138, 6786-6797 (2016). Issue Cover, and Spotlighted (JACS, 138, 6689 (2016)).
[648]
B. Wang, J. Lu, K. D. Dubey, G. Dong, W.Z. Lai, S. Shaik
“How Do Enzymes Utilize Reactive OH Radicals? Lessons from Non-Heme HppE and Fenton Systems"
J. Am. Chem. Soc. 138, 8489-8496 (2016).
[655]
S. Shaik, D. Danovich, P.C. Hiberty
“Response to the Comment by J. Grunenberg on “The Nature of the Fourth Bond in the Ground State of C2: The Quadruple Bond Conundrum."
Chem. Eur. J. 21, 17127-17128 (2015).
[657]
S. Shaik, M. Karni, D. Danovich, Y. Apeloig
“ The Lise Meitner-Minerva Center for Computational Quantum Chemistry: 18 Years of Israeli-German Collaboration"
Isr. J. chem. 55, 1167-1176 (2015).
[658]
Y. Sun, H. Tang, K. Chen, L. Hu, J. Yao, S. Shaik, H. Chen
“Two-State reactivity in Low-Valent Iron-Mediated C-H Activation/Functionalization: Mechanism and Its Implications to other First-Row Transition Metals"
J. Am. Chem. Soc. 138, 3715-3730 (2016).
[661]
[662]
D. A. Sharon, D. Mallick, B. Wang, S. Shaik
“Computational Insights in Iron Porphyrin Carbenes’ Electronic Structure, Formation, and N-H Insertion Reactivity"
J. Am. Chem. Soc. In press.
[673]
J. Li, S. Zhou, M. Schlangen, T. Weiske, U. Dandamudi, S. Shaik, H. Schwarz
“Electronic Origins of the Variational Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2]+ (X, Y = Al, Si, Mg): Competition between Proton Coupled Elecron Transfer vs. Hydrogen-Atom Transfer"
J. Am. Chem. Soc. 138, 7973-7981 (2016).

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Comments

• Papers associated with the work on VB modeling of reactivity that is included in textbooks and in a leading monograph on electron transfer:

a) T.H. Lowry, S. Richardson, "Mechanism and Theory in Organic Chemistry", 3rd Ed 1987 (introductory page ix, and pp 218-223, 229, 354-360, 371, 381-382, 412, 604-608, 659, 685, 769).
b) F. A. Carroll, "Perspectives on Structure and Mechanism in Organic Chemistry", Brooks/Cole Publ Co 1998 ( pp 213, 227, 265, 301, 497, 506-511, 740, 879).
c) L. Eberson, "Electron Transfer Reactions in Organic Chemistry", 1987 (pp 8, 23-25, 95, 141-142, 193).

° Papers associated with the work on electron Delocalization and on benzene, which has been highlighted in CHEMTRACTS, C&E News, and included as a chapter in a book on the status of the theory of chemical bonding:

a) The J. K. Burdett, highlighted this work (papers 41, 42, 62 ):
"Is Delocalization of Electrons Always Stabilizing?"
CHEMTRACTS- INORGANIC CHEMISTRY, 3, 57-61 (1991).
b) J.K. Burdett, selected this topic as one chapter among 17 on the status of theory of chemical bonding:
J. K. Burdett, "Chemical Bonds. A Dialog", Wiley, 1997
Chapter 12, "Is Delocalization of Electrons always Stabilizing? Or, Why is Benzene a Regular Hexagon?"
c) Review in C&E News, Nov 3, 1997, in "Science/Technology Concentrates" of:
A. Shurki, and S. Shaik
"The Distortive Tendency of Benzene ?-Electrons: How is it Related to Observables?"
Angew. Chem., 109, 2322-2324 (1997).
Angew. Chem. Int. Ed. Engl., 36, 2205-2208 (1997).

•• papers associated with the ET work that has been highlighted in the Highlight Section of Angewandte Chemie:
"Electron-Transfer Transition States: Bound or Unbound- That is the Question!"
H. Zipse, Angew. Chem. Int. Edit. Engl. 1997, 36, 1697.

°° papers associated with the work on TSR that is highlighted in the Highlight Section of Angewandte Chemie:
D.A. Plattner, Angew. Chem. Int. Edit. Engl., 1999, 38, 82

* The work was highlighted in Chemistry and Chemical Industry, 2001, 54-6, 680 (the Japanease equivalent of Chem. Eng. News).

* The work was highly cited in a recent review by one of the P450 field’s leaders (P.R. Ortiz de Montellano, J.J. de Vos, Nat. Prod. 2002, 19, 477-493) write about the two-state reactivity work: "This mechanism is at once as complex, intriguing and satisfying as the chemistry of the P450 enzymes themselves", and ends his review article in the following statement: "Perhaps one of the most useful advances in the recent past has come from computational chemistry, which has provided a two-state reactivity model that readily rationalizes the experimental data.".

** Chosen as an "accelerated publication".

£ Featured as a "Hot paper" in the ACS Publication Website and selected as an "Editor Choice" (one of 6 in 2004).

? Featured as a "Hot paper" in the ACS Publication Website three times between 2005 and 2007. Featured with interview as a "Hot paper" in the ISI site.

+ This paper was highlighted in the ChemPhysChem News Section:
http://www3.interscience.wiley.com/journal/72514732/home/news/index.html

*** Chosen as one of 8 papers as the Editor’s Choice in JPCB (May/June issue of ACS Phys Chem News).
• The work on charge-shift bonding was discussed twice in C&E News (C&E News in January 29, 2007, pp 37-40, Volume 85, Number 05; C&E News, May 11, 2009, pp. 32), and paper 366 was selected for a Nature Chem. Perspective (Sept. Issue, 2009). The work on quadruple bonding in C2 was highlighted in Comput. Chem. Highlights, and in Chemistry world (link). ========================================================================================

Other Publications:

a) Poetry: 20 Hebrew poems in "Iton 77": A Literary Monthly. Three Translated into English. Two Poems Published in English in the University of Washington Literary Magazine.

b) A book of poetry (private edition), "Like a Bird Untaught".

Lise Meitner Minerva Center for Computational Quantum Chemistry

Sason Shaik (Sason S. Shaik)

Total No. Citations: ISI: ~54.864(books & chapters from GS); h-index: 118 Google Scholar (GS): 54,864 (including books & chapters); h-index: 110; i10 index=476

LIST OF SCIENTIFIC PUBLICATIONS - 20th July 2024 PDF

Comments

Other Publications:

Lise Meitner Minerva Center for Computational
Quantum Chemistry

Total No. Citations: ISI: ~54.864(books & chapters from GS); h-index: 118
Google Scholar (GS): 54,864 (including books & chapters); h-index: 110; i10 index=476

LIST OF SCIENTIFIC PUBLICATIONS - 20^th July 2024 PDF