Shaik, Sason - The Hebrew University of Jerusalem

个人简介

EDUCATION B.Sc. (1972, Bar-llan University), M.Sc. (1974, Bar-llan University, M. Albeck), Ph.D. (1977, Seattle, the Univ. of Washington, N.D. Epiotis); Postdoc (1978, Cornell, R. Hoffmann). ACADEMIC POSITIONS/TITLES Academic Positions: Lecturer, Ben-Gurion University (October 1979-1980), Sr. Lecturer, Ben-Gurion University (1981-4), Associated Professor, Ben-Gurion University (1984-1988), Professor, Ben-Gurion University (1988-1992); Professor, Hebrew University (1992-2017), Professor Emeritus (October 2017-present). Other Academic Titles: Director of the Lise Meitner-Minerva Center for Computational Quantum Chemistry (1997-2017). Chair Title: Saerree K. and Louis P. Fiedler Professor (2013-present).

研究领域

An important goal of our research is the creation of concepts and paradigms which are based on quantum chemistry and can guide experiment in new directions. We look for concepts which on the one hand lead to the understanding of a variety of facts in a unified way, and on the other hand, enable us to make predictions of new facts or trends which can be tested by experimentalists.

近期论文

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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). 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 K. D. Dubey, B. Wang, S. Shaik“Regio- and Stereo-selectivity of Fatty Acid Hydroxylation" J. Am. Chem. Soc. 138, 837-845 (2016). 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. D. Danovich, S. Shaik“On the Nature of Bonding in Parrallel Spin in Monovalent Metal Clusters" Annu. Rev. Phys. Chem. 67, 419-439 (2016). 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). 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). 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). S. Shaik“A Tale of Two Mounts: The History of Chemistry at The Hebrew University" Isr. J. Chem. 55, 781-825 (2015). 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). 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) 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). 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). 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). 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). 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). 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). 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). 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)). 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). 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). 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). 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). 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. 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).