☰

Sason S. Shaik - Publications

Affiliations: 
Chemistry Hebrew University, Jerusalem, Jerusalem, Israel 
Area:
quantum chemistry
Website:
http://yfaat.ch.huji.ac.il/sason/sason.php
Tree Info Similar researchers PubMed Report error

500/500 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Zhang Q, Chen Q, Shaik S, Wang B. Flavin-N5OOH Functions as both a Powerful Nucleophile and a Base in the Superfamily of Flavoenzymes. Angewandte Chemie (International Ed. in English). e202318629. PMID 38299700 DOI: 10.1002/anie.202318629  0.435
2023 Siddiqui SA, Stuyver T, Shaik S, Dubey KD. Designed Local Electric Fields-Promising Tools for Enzyme Engineering. Jacs Au. 3: 3259-3269. PMID 38155642 DOI: 10.1021/jacsau.3c00536  0.726
2023 Siddiqui SA, Shaik S, Kalita S, Dubey KD. A porphyrin-based molecular cage guided by designed local-electric field is highly selective and efficient. Chemical Science. 14: 10329-10339. PMID 37772104 DOI: 10.1039/d3sc01720f  0.789
2023 Shaik S, Danovich D, Zare RN. Valence Bond Theory Allows a Generalized Description of Hydrogen Bonding. Journal of the American Chemical Society. PMID 37664980 DOI: 10.1021/jacs.3c08196  0.577
2023 Fuhrman Javitt L, Kalita S, Dubey KD, Ehre D, Shaik S, Lahav M, Lubomirsky I. Electro-Freezing of Supercooled Water Is Induced by Hydrated Al and Mg Ions: Experimental and Theoretical Studies. Journal of the American Chemical Society. PMID 37602827 DOI: 10.1021/jacs.3c05004  0.76
2023 Jain S, Danovich D, Radenković S, Shaik S. Dichotomy of Delocalization/Localization and Charge-Shift Bonding in Germanazene and Its Heavier Group 14 Analogues: A Valence Bond Study. Chemistry (Weinheim An Der Bergstrasse, Germany). e202300992. PMID 37073808 DOI: 10.1002/chem.202300992  0.552
2023 Yadav S, Shaik S, Dubey KD. Decarboxylation and Protonation Enigma in the H85Q Mutant of Cytochrome P450. The Journal of Physical Chemistry. B. PMID 36959730 DOI: 10.1021/acs.jpcb.3c00143  0.748
2023 Wang Z, Diao W, Wu P, Li J, Fu Y, Guo Z, Cao Z, Shaik S, Wang B. How the Conformational Movement of the Substrate Drives the Regioselective C-N Bond Formation in P450 TleB: Insights from Molecular Dynamics Simulations and Quantum Mechanical/Molecular Mechanical Calculations. Journal of the American Chemical Society. PMID 36943409 DOI: 10.1021/jacs.2c12962  0.472
2023 Kalita S, Bergman H, Dubey KD, Shaik S. How Can Static and Oscillating Electric Fields Serve in Decomposing Alzheimer's and Other Senile Plaques? Journal of the American Chemical Society. PMID 36735972 DOI: 10.1021/jacs.2c12305  0.755
2022 Wu Y, Zhao C, Su Y, Shaik S, Lai W. Mechanistic Insight into Peptidyl-Cysteine Oxidation by the Copper-Dependent Formylglycine-Generating Enzyme. Angewandte Chemie (International Ed. in English). PMID 36545867 DOI: 10.1002/anie.202212053  0.506
2022 Dubey KD, Stuyver T, Shaik S. Local Electric Fields: From Enzyme Catalysis to Synthetic Catalyst Design. The Journal of Physical Chemistry. B. PMID 36469939 DOI: 10.1021/acs.jpcb.2c06422  0.78
2022 Peng W, Yan S, Zhang X, Liao L, Zhang J, Shaik S, Wang B. How Do Preorganized Electric Fields Function in Catalytic Cycles? The Case of the Enzyme Tyrosine Hydroxylase. Journal of the American Chemical Society. 144: 20484-20494. PMID 36282048 DOI: 10.1021/jacs.2c09263  0.452
2022 Wu P, Gu Y, Liao L, Wu Y, Jin J, Wang Z, Zhou J, Shaik S, Wang B. Coordination Switch Drives Selective C-S Bond Formation by the Non-heme Sulfoxide Synthases. Angewandte Chemie (International Ed. in English). PMID 36259368 DOI: 10.1002/anie.202214235  0.478
2022 Mo Y, Danovich D, Shaik S. Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods. Journal of Molecular Modeling. 28: 331. PMID 36151485 DOI: 10.1007/s00894-022-05330-5  0.534
2022 Shaik S, Danovich D, Hiberty PC. On the nature of the chemical bond in valence bond theory. The Journal of Chemical Physics. 157: 090901. PMID 36075734 DOI: 10.1063/5.0095953  0.596
2022 Mo Y, Danovich D, Shaik S. The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods. Journal of Molecular Modeling. 28: 274. PMID 36006511 DOI: 10.1007/s00894-022-05187-8  0.579
2022 Wang B, Zhang X, Fang W, Rovira C, Shaik S. How Do Metalloproteins Tame the Fenton Reaction and Utilize •OH Radicals in Constructive Manners? Accounts of Chemical Research. 55: 2280-2290. PMID 35926175 DOI: 10.1021/acs.accounts.2c00304  0.493
2022 Wang S, Ma P, Shaik S, Chen H. Valence-Inverted States of Nickel(II) Complexes Perform Facile C-H Bond Activation. Journal of the American Chemical Society. PMID 35925767 DOI: 10.1021/jacs.2c03835  0.81
2022 Wang B, Wu P, Shaik S. Critical Roles of Exchange and Superexchange Interactions in Dictating Electron Transfer and Reactivity in Metalloenzymes. The Journal of Physical Chemistry Letters. 13: 2871-2877. PMID 35325545 DOI: 10.1021/acs.jpclett.2c00513  0.435
2022 Yadav S, Shaik S, Siddiqui SA, Kalita S, Dubey KD. Local Electric Fields Dictate Function: The Different Product Selectivities Observed for Fatty Acid Oxidation by Two Deceptively Very Similar P450-Peroxygenases OleT and BSβ. Journal of Chemical Information and Modeling. PMID 35129977 DOI: 10.1021/acs.jcim.1c01453  0.792
2021 Kalita S, Shaik S, Dubey KD. MD simulations and QM/MM calculations reveal the key mechanistic elements which are responsible for the efficient C-H amination reaction performed by a bioengineered P450 enzyme. Chemical Science. 12: 14507-14518. PMID 34881002 DOI: 10.1039/d1sc03489h  0.808
2021 Pomogaev V, Lee S, Shaik S, Filatov M, Choi CH. Exploring Dyson's Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology. The Journal of Physical Chemistry Letters. 9963-9972. PMID 34617764 DOI: 10.1021/acs.jpclett.1c02494  0.512
2021 Joy J, Danovich D, Shaik S. Nature of the Trigger Linkage in Explosive Materials Is a Charge-Shift Bond. The Journal of Organic Chemistry. 86: 15588-15596. PMID 34612631 DOI: 10.1021/acs.joc.1c02066  0.572
2021 Feng J, Shaik S, Wang B. Spin-regulated Electron Transfer and Exchange-enhanced Reactivity in Fe4S4-mediated Redox Reaction of the Dph2 Enzyme During the Biosynthesis of Diphthamide. Angewandte Chemie (International Ed. in English). PMID 34302311 DOI: 10.1002/anie.202107008  0.442
2021 Mondal T, Shaik S, Kenttämaa H, Stuyver T. Modulating the radical reactivity of phenyl radicals with the help of distonic charges: it is all about electrostatic catalysis. Chemical Science. 12: 4800-4809. PMID 34163733 DOI: 10.1039/d0sc07111k  0.694
2021 Stuyver T, Shaik S. Resolving Entangled Reactivity Modes through External Electric Fields and Substitution: Application to E/S2 Reactions. The Journal of Organic Chemistry. 86: 9030-9039. PMID 34152765 DOI: 10.1021/acs.joc.1c01010  0.721
2021 Shaik S, Danovich D, Hiberty PC. Valence Bond Theory-Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects. Molecules (Basel, Switzerland). 26. PMID 33804038 DOI: 10.3390/molecules26061624  0.506
2021 Stuyver T, De Proft F, Geerlings P, Shaik S. Correction to "How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective". Journal of the American Chemical Society. PMID 33761248 DOI: 10.1021/jacs.1c02773  0.758
2021 Stuyver T, Shaik S. Promotion Energy Analysis Predicts Reaction Modes: Nucleophilic and Electrophilic Aromatic Substitution Reactions. Journal of the American Chemical Society. PMID 33689334 DOI: 10.1021/jacs.1c00307  0.718
2021 Wang Z, Shaik S, Wang B. Conformational Motion of Ferredoxin Enables Efficient Electron Transfer to Heme in the Full-Length P450. Journal of the American Chemical Society. PMID 33426875 DOI: 10.1021/jacs.0c11279  0.412
2020 Laconsay CJ, Mallick D, Shaik S. External Electric Fields Interrupt the Concerted Cope Rearrangement of Semibullvalene. The Journal of Organic Chemistry. PMID 33280381 DOI: 10.1021/acs.joc.0c02322  0.781
2020 Stuyver T, Shaik S. Unifying Conceptual Density Functional and Valence Bond Theory: The Hardness-Softness Conundrum Associated with Protonation Reactions and Uncovering Complementary Reactivity Modes. Journal of the American Chemical Society. 142: 20002-20013. PMID 33180491 DOI: 10.1021/jacs.0c09041  0.716
2020 Truhlar DG, Hiberty PC, Shaik S, Gordon MS, Danovich D. Corrigendum: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments. Angewandte Chemie (International Ed. in English). 59: 12574. PMID 32691959 DOI: 10.1002/Anie.202007475  0.517
2020 Joy J, Danovich D, Kaupp M, Shaik S. On the Covalent vs. Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding. Journal of the American Chemical Society. PMID 32571021 DOI: 10.1021/Jacs.0C03957  0.589
2020 Shaik S, Danovich D, Joy J, Wang Z, Stuyver T. Electric-field mediated chemistry: uncovering and exploiting the potential of (oriented) electric fields to exert chemical catalysis and reaction control. Journal of the American Chemical Society. PMID 32551571 DOI: 10.1021/Jacs.0C05128  0.803
2020 Braïda B, Shaik S, Wu W, Hiberty PC. Comment on "The 'Inverted Bonds' Revisited. Analysis of 'in Silico' Models and of [1.1.1]Propellane Using Orbital Forces". Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32390149 DOI: 10.1002/Chem.201905666  0.403
2020 Dutta Dubey K, Stuyver T, Kalita S, Shaik S. Solvent Organization and Rate Regulation of a Menshutkin Reaction by Oriented External Electric Fields are Revealed by Combined MD and QM/MM Calculations. Journal of the American Chemical Society. PMID 32369357 DOI: 10.1021/Jacs.9B13029  0.789
2020 Stuyver T, De Proft F, Geerlings P, Shaik S. How Do Local Reactivity Descriptors Shape the Potential Energy Surface Associated with Chemical Reactions? The Valence Bond Delocalization Perspective. Journal of the American Chemical Society. PMID 32366103 DOI: 10.1021/Jacs.0C02390  0.773
2020 Stuyver T, Ramanan R, Mallick D, Shaik S. Oriented (Local) Electric Fields Drive the Millionfold Enhancement of the H-Abstraction Catalysis Observed for Synthetic Metalloenzyme Analogues. Angewandte Chemie (International Ed. in English). PMID 32097514 DOI: 10.1002/Anie.201916592  0.791
2020 Joy J, Stuyver T, Shaik S. Oriented External Electric Fields and Ionic Additives Elicit Catalysis and Mechanistic Crossover in Oxidative Addition Reactions. Journal of the American Chemical Society. PMID 31994390 DOI: 10.1021/Jacs.9B11507  0.746
2020 Kalita S, Shaik S, Kisan HK, Dubey KD. A Paradigm Shift in the Catalytic Cycle of P450: The Preparatory Choreography during O2 Binding and Origins of the Necessity for Two Protonation Pathways Acs Catalysis. 10: 11481-11492. DOI: 10.1021/Acscatal.0C02775  0.667
2020 Lu J, Wang B, Shaik S, Lai W. QM/MM Calculations Reveal the Important Role of α-Heteroatom Substituents in Controlling Selectivity of Mononuclear Nonheme HppE-Catalyzed Reactions Acs Catalysis. 10: 9521-9532. DOI: 10.1021/Acscatal.0C01803  0.622
2020 Meir R, Chen H, Lai W, Shaik S. Corrigendum: Oriented Electric Fields Accelerate Diels–Alder Reactions and Control the endo/exo Selectivity Chemphyschem. 21: 1737-1737. DOI: 10.1002/Cphc.202000495  0.658
2020 Truhlar DG, Hiberty PC, Shaik S, Gordon MS, Danovich D. Berichtigung: Orbitals and the Interpretation of Photoelectron Spectroscopy and (e,2e) Ionization Experiments Angewandte Chemie. 132: 12674-12674. DOI: 10.1002/Ange.202007475  0.517
2019 Su H, Wang B, Shaik S. QM/MM Studies of CYP11A1-Catalyzed Biosynthesis of Pregnenolone from Cholesterol Reveal a C-C Bond Cleavage Reaction that Occurs by a Cpd I-mediated Electron Transfer. Journal of the American Chemical Society. PMID 31741382 DOI: 10.1021/Jacs.9B08561  0.541
2019 Stuyver T, Huang J, Mallick D, Danovich D, Shaik S. TITAN: A Code for Modeling and Generating Electric Fields-Features and Applications to Enzymatic Reactivity. Journal of Computational Chemistry. PMID 31568581 DOI: 10.1002/Jcc.26072  0.794
2019 Shaik S, Danovich D, Galbraith JM, Braida B, Wu W, Hiberty PC. Charge-Shift Bonding: A New and Unique Form of Bonding. Angewandte Chemie (International Ed. in English). PMID 31476104 DOI: 10.1002/Anie.201910085  0.762
2019 Stuyver T, Danovich D, Shaik S. Captodative Substitution Enhances the Diradical Character of Compounds, Reduces Aromaticity and Controls Single Molecule Conductivity Patterns: A Valence Bond Study. The Journal of Physical Chemistry. A. PMID 31318209 DOI: 10.1021/Acs.Jpca.9B06096  0.781
2019 Stuyver T, Danovich D, De Proft F, Shaik S. Electrophilic Aromatic Substitution Reactions: Mechanistic Landscape, Electrostatic and Electric-Field Control of Reaction Rates, and Mechanistic Crossovers. Journal of the American Chemical Society. PMID 31140274 DOI: 10.1021/Jacs.9B04982  0.789
2019 Wang B, Cao Z, Rovira C, Song J, Shaik S. Fenton-Derived OH Radicals Enable the MPnS Enzyme to Convert 2-Hydroxyethylphosphonate to Methylphosphonate: Insights from Ab Initio QM/MM MD Simulations. Journal of the American Chemical Society. PMID 31132257 DOI: 10.1021/Jacs.9B02659  0.545
2019 Truhlar DG, Hiberty PC, Shaik S, Gordon MS, Danovich D. Orbitals and Interpretation of Photoelectron Spectroscopy Experiments and (e,2e) Ionization Experiments. Angewandte Chemie (International Ed. in English). PMID 31081208 DOI: 10.1002/Anie.201904609  0.57
2019 Wang C, Danovich D, Chen H, Shaik S. Oriented External Electric Fields - Tweezers and Catalysts for Reactivity in Halogen-Bond Complexes. Journal of the American Chemical Society. PMID 30945542 DOI: 10.1021/Jacs.9B02174  0.626
2019 Hiberty PC, Danovich D, Shaik S. Comment on "Decoding real space bonding descriptors in valence bond language" by A. Martín Pendás and E. Francisco, Phys. Chem. Chem. Phys., 2018, 20, 12368. Physical Chemistry Chemical Physics : Pccp. PMID 30912532 DOI: 10.1039/C8Cp07225F  0.609
2019 Gu J, Wu W, Stuyver T, Danovich D, Hoffmann R, Tsuji Y, Shaik S. Cross Conjugation in Polyenes and Related Hydrocarbons: What Can Be Learned from Valence Bond Theory about Single-Molecule Conductance? Journal of the American Chemical Society. PMID 30887801 DOI: 10.1021/Jacs.9B01420  0.809
2019 Stuyver T, Danovich D, Shaik S. Insights into the Trends in the Acidity Strength of Organic and Inorganic Compounds: A Valence Bond Perspective. The Journal of Physical Chemistry. A. PMID 30735375 DOI: 10.1021/Acs.Jpca.9B01095  0.782
2019 Dubey KD, Shaik S. Cytochrome P450-The Wonderful Nanomachine Revealed through Dynamic Simulations of the Catalytic Cycle. Accounts of Chemical Research. PMID 30633519 DOI: 10.1021/Acs.Accounts.8B00467  0.692
2019 Galbraith JM, Schreiner PR, Harris N, Wei W, Wittkopp A, Shaik S. A valence bond study of the Bergman cyclization: geometric features, resonance energy, and nucleus-independent chemical shift (NICS) values Chemistry (Weinheim An Der Bergstrasse, Germany). 6: 1446-54. PMID 10840967 DOI: 10.1002/(Sici)1521-3765(20000417)6:8<1446::Aid-Chem1446>3.0.Co;2-I  0.667
2019 Stuyver T, Danovich D, Joy J, Shaik S. External electric field effects on chemical structure and reactivity Wires Computational Molecular Science. 10. DOI: 10.1002/Wcms.1438  0.532
2018 Geng C, Weiske T, Li J, Shaik S, Schwarz H. On the Intrinsic Reactivity of Diatomic 3d Transition-Metal Carbides in the Thermal Activation of Methane: Striking Electronic Structure Effects. Journal of the American Chemical Society. PMID 30520302 DOI: 10.1021/Jacs.8B11739  0.399
2018 Wang C, Danovich D, Shaik S, Wu W, Mo Y. Attraction between electrophilic caps: A counterintuitive case of noncovalent interactions. Journal of Computational Chemistry. PMID 30284295 DOI: 10.1002/Jcc.25566  0.585
2018 Wang Z, Danovich D, Ramanan R, Shaik S. Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels-Alder Reactions: The Importance of the Molecular Dipole Moment. Journal of the American Chemical Society. PMID 30232877 DOI: 10.1021/Jacs.8B08233  0.593
2018 Shaik S, Ramanan R, Danovich D, Mandal D. Structure and reactivity/selectivity control by oriented-external electric fields. Chemical Society Reviews. PMID 29979456 DOI: 10.1039/C8Cs00354H  0.684
2018 Ramanan R, Danovich D, Mandal D, Shaik S. Catalysis of Methyl Transfer Reactions by Oriented External Electric Fields: Are Gold-Thiolate Linkers Innocent? Journal of the American Chemical Society. PMID 29512385 DOI: 10.1021/Jacs.8B00192  0.691
2018 Danovich D, Foroutan-Nejad C, Hiberty PC, Shaik S. On the Nature of the Three-Electron Bond. The Journal of Physical Chemistry. A. PMID 29338261 DOI: 10.1021/Acs.Jpca.7B11919  0.625
2018 Mandal D, Mallick D, Shaik S. Kinetic Isotope Effect Determination Probes the Spin of the Transition State, Its Stereochemistry, and Its Ligand Sphere in Hydrogen Abstraction Reactions of Oxoiron(IV) Complexes. Accounts of Chemical Research. PMID 29297671 DOI: 10.1021/Acs.Accounts.7B00442  0.711
2018 Dubey KD, Shaik S. Choreography of the Reductase and P450BM3 Domains Toward Electron Transfer Is Instigated by the Substrate. Journal of the American Chemical Society. PMID 29277994 DOI: 10.1021/Jacs.7B10072  0.699
2018 Wang B, Johnston EM, Li P, Shaik S, Davies GJ, Walton PH, Rovira C. QM/MM Studies into the H2O2-Dependent Activity of Lytic Polysaccharide Monooxygenases: Evidence for the Formation of a Caged Hydroxyl Radical Intermediate Acs Catalysis. 8: 1346-1351. DOI: 10.1021/Acscatal.7B03888  0.55
2017 Dubey KD, Wang B, Vajpai M, Shaik S. MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450alter the active site's complexity and the chemoselectivity of oxidation without changing the active species. Chemical Science. 8: 5335-5344. PMID 29568477 DOI: 10.1039/C7Sc01932G  0.724
2017 Klein JEMN, Mandal D, Ching WM, Mallick D, Que L, Shaik S. Privileged Role of Thiolate as the Axial Ligand in Hydrogen Atom Transfer Reactions by Oxoiron(IV) Complexes in Shaping the Potential Energy Surface and Inducing Significant H-Atom Tunneling. Journal of the American Chemical Society. PMID 29179544 DOI: 10.1021/Jacs.7B11300  0.761
2017 Schwarz H, Shaik S, Li J. Electronic Effects on Room-Temperature, Gas-Phase C-H Bond Activations by Cluster Oxides and Metal Carbides: The Methane Challenge. Journal of the American Chemical Society. PMID 29112810 DOI: 10.1021/Jacs.7B10139  0.392
2017 Lee NY, Mandal D, Bae SH, Seo MS, Lee YM, Shaik S, Cho KB, Nam W. Structure and spin state of nonheme Fe(IV)O complexes depending on temperature: predictive insights from DFT calculations and experiments. Chemical Science. 8: 5460-5467. PMID 28970926 DOI: 10.1039/C7Sc01738C  0.547
2017 Wang C, Fu Y, Zhang L, Danovich D, Shaik S, Mo Y. Hydrogen- and Halogen-Bonds between Ions of like Charges: Are They Anti-Electrostatic in Nature? Journal of Computational Chemistry. PMID 28948614 DOI: 10.1002/Jcc.25068  0.596
2017 Mallick D, Shaik S. Kinetic Isotope Effect Probes the Reactive-Spin State, as Well as the Geometric Feature and Constitution of the Transition State During H-Abstraction by Heme Compound II Complexes. Journal of the American Chemical Society. PMID 28737390 DOI: 10.1021/Jacs.7B04247  0.615
2017 Gu J, Wu W, Danovich D, Hoffmann R, Tsuji Y, Shaik S. Valence Bond Theory Reveals the Hidden Delocalized Diradical Character of Polyenes. Journal of the American Chemical Society. PMID 28605917 DOI: 10.1021/Jacs.7B04410  0.683
2017 Yue L, Li J, Zhou S, Sun X, Schlangen M, Shaik S, Schwarz H. Control of Product Distribution and Mechanism by Ligation and Electric Field in the Thermal Activation of Methane. Angewandte Chemie (International Ed. in English). PMID 28544127 DOI: 10.1002/Anie.201703485  0.332
2017 Mo Y, Wang C, Danovich D, Shaik S. Halogen Bonds in Novel Polyhalogen Monoanions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28475296 DOI: 10.1002/Chem.201701116  0.596
2017 Li A, Wang B, Ilie A, Dubey KD, Bange G, Korendovych IV, Shaik S, Reetz MT. A redox-mediated Kemp eliminase. Nature Communications. 8: 14876. PMID 28348375 DOI: 10.1038/Ncomms14876  0.747
2017 Bigelow JO, England J, Klein JE, Farquhar ER, Frisch JR, Martinho M, Mandal D, Münck E, Shaik S, Que L. Oxoiron(IV) Tetramethylcyclam Complexes with Axial Carboxylate Ligands: Effect of Tethering the Carboxylate on Reactivity. Inorganic Chemistry. PMID 28257190 DOI: 10.1021/Acs.Inorgchem.6B02659  0.68
2017 Wang C, Danovich D, Shaik S, Mo Y. A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds. Journal of Chemical Theory and Computation. PMID 28252964 DOI: 10.1021/Acs.Jctc.6B01133  0.616
2017 Wang B, Shaik S. The Nickel-Pincer Complex in Lactate Racemase Is an Electron Relay and Sink that acts through Proton-Coupled Electron Transfer. Angewandte Chemie (International Ed. in English). PMID 28156034 DOI: 10.1002/Anie.201612065  0.474
2017 Geng C, Li J, Weiske T, Schlangen M, Shaik S, Schwarz H. Electrostatic and Charge-Induced Methane Activation by a Concerted Double C-H Bond Insertion. Journal of the American Chemical Society. PMID 28051294 DOI: 10.1021/Jacs.6B12514  0.344
2017 Radenković S, Danovich D, Shaik S, Hiberty PC, Braïda B. The nature of bonding in metal-metal singly bonded coinage metal dimers: Cu 2 , Ag 2 and Au 2 Computational and Theoretical Chemistry. 1116: 195-201. DOI: 10.1016/J.Comptc.2017.02.013  0.61
2017 Shaik S. A personal story on a renaissance in valence bond theory: A theory coming of age! Computational and Theoretical Chemistry. 1116: 2-31. DOI: 10.1016/J.Comptc.2017.02.011  0.308
2017 Shaik S, Danovich D, Hiberty PC. To hybridize or not to hybridize? This is the dilemma Computational and Theoretical Chemistry. 1116: 242-249. DOI: 10.1016/J.Comptc.2017.01.017  0.578
2017 Kaupp M, Danovich D, Shaik S. Chemistry is about energy and its changes: A critique of bond-length/bond-strength correlations Coordination Chemistry Reviews. 344: 355-362. DOI: 10.1016/J.Ccr.2017.03.002  0.602
2016 Shaik S, Danovich D, Braida B, Hiberty PC. A Response to a Comment by G. Frenking and M. Hermann on: "The Quadruple Bonding in C2 Reproduces the Properties of the Molecule". Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27918631 DOI: 10.1002/Chem.201602840  0.602
2016 Shaik S, Mandal D, Ramanan R. Oriented electric fields as future smart reagents in chemistry. Nature Chemistry. 8: 1091-1098. PMID 27874869 DOI: 10.1038/Nchem.2651  0.593
2016 Li J, Zhou S, Zhang J, Schlangen M, Usharani D, Shaik S, Schwarz H. Mechanistic Variants in Gas-phase Metal-oxide Mediated Activation of Methane at Ambient Conditions. Journal of the American Chemical Society. PMID 27518766 DOI: 10.1021/Jacs.6B07246  0.414
2016 Sharon DA, Mallick D, Wang B, Shaik S. Computation Sheds Insight into Iron Porphyrin Carbenes' Electronic Structure, Formation, and N-H Insertion Reactivity. Journal of the American Chemical Society. PMID 27347808 DOI: 10.1021/Jacs.6B04636  0.672
2016 Wang B, Lu J, Dubey KD, Dong G, Lai W, Shaik S. How do Enzymes Utilize Reactive OH radicals? Lessons from Non-Heme HppE and Fenton Systems. Journal of the American Chemical Society. PMID 27309496 DOI: 10.1021/Jacs.6B03555  0.795
2016 Li J, Zhou S, Zhang J, Schlangen M, Weiske T, Usharani D, Shaik S, Schwarz H. Electronic Origins of the Variable Efficiency of Room-Temperature Methane Activation by Homo- and Heteronuclear Cluster Oxide Cations [XYO2](+) (X, Y = Al, Si, Mg): Competition between Proton-Coupled Electron Transfer versus Hydrogen-Atom Transfer. Journal of the American Chemical Society. PMID 27241233 DOI: 10.1021/Jacs.6B03798  0.371
2016 Danovich D, Shaik S. On The Nature of Bonding in Parallel Spins in Monovalent Metal Clusters. Annual Review of Physical Chemistry. PMID 27070320 DOI: 10.1146/Annurev-Physchem-040215-112324  0.609
2016 Ramanan R, Dubey KD, Wang B, Mandal D, Shaik S. 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 Acids. Journal of the American Chemical Society. PMID 27059179 DOI: 10.1021/Jacs.6B01716  0.797
2016 Sun Y, Tang H, Chen K, Hu L, Yao J, Shaik S, Chen H. Two-State Reactivity in Low-Valent Iron-Mediated C-H Activation and the Implications on Other First-Row Transition Metals. Journal of the American Chemical Society. PMID 26907535 DOI: 10.1021/Jacs.5B12150  0.451
2016 Shaik S, Danovich D, Braida B, Hiberty PC. The Quadruple Bonding in C2 Reproduces the Properties of the Molecule. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26880488 DOI: 10.1002/Chem.201600011  0.612
2016 Mandal D, Shaik S. Interplay of Tunneling, Two-state Reactivity and Bell Evans Polanyi Effects In C-H Activation by Nonheme Fe(IV)O Oxidants. Journal of the American Chemical Society. PMID 26824716 DOI: 10.1021/Jacs.5B12077  0.61
2016 Cho KB, Hirao H, Shaik S, Nam W. To rebound or dissociate? This is the mechanistic question in C-H hydroxylation by heme and nonheme metal-oxo complexes. Chemical Society Reviews. 45: 1197-210. PMID 26690848 DOI: 10.1039/C5Cs00566C  0.41
2016 Mallick D, Shaik S. Theory Revealing Unusual Non-Rebound Mechanisms Responsible for the Distinct Reactivities of O═MnIV═O and [HO–MnIV–OH]2+ in C–H Bond Activation Acs Catalysis. 6: 2877-2888. DOI: 10.1021/Acscatal.6B00085  0.607
2016 Huang J, Li C, Wang B, Sharon DA, Wu W, Shaik S. Selective Chlorination of Substrates by the Halogenase SyrB2 Is Controlled by the Protein According to a Combined Quantum Mechanics/Molecular Mechanics and Molecular Dynamics Study Acs Catalysis. 6: 2694-2704. DOI: 10.1021/Acscatal.5B02825  0.667
2015 Zeng T, Danovich D, Shaik S, Ananth N, Hoffmann R. Tuning the Ground State Symmetry of Acetylenyl Radicals. Acs Central Science. 1: 270-8. PMID 27162981 DOI: 10.1021/Acscentsci.5B00187  0.674
2015 Dubey KD, Wang B, Shaik S. Molecular Dynamics and QM/MM Calculations predict the Substrate-Induced Gating of Cytochrome P450 BM3 and the Regio and Stereo-selctivity of Fatty Acid Hydroxylation. Journal of the American Chemical Society. PMID 26716578 DOI: 10.1021/Jacs.5B08737  0.736
2015 Gu J, Lin Y, Ma B, Wu W, Shaik S. Covalent Excited States of Polyenes C2nH2n+2 (n = 2-8) and Polyenyl Radicals C2n-1H2n+1 (n = 2-8): An Ab Initio Valence Bond Study. Journal of Chemical Theory and Computation. 4: 2101-7. PMID 26620481 DOI: 10.1021/Ct800341Z  0.434
2015 Wang C, Mo Y, Wagner JP, Schreiner PR, Jemmis ED, Danovich D, Shaik S. The Self-Association of Graphane Is Driven by London Dispersion and Enhanced Orbital Interactions. Journal of Chemical Theory and Computation. 11: 1621-30. PMID 26574371 DOI: 10.1021/Acs.Jctc.5B00075  0.685
2015 Shaik S, Danovich D, Hiberty PC. Response to the Comment by J. Grunenberg on "The Nature of the Fourth Bond in the Ground State of C2 : The Quadruple Bond Conundrum''. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 17127-8. PMID 26482677 DOI: 10.1002/Chem.201503882  0.621
2015 Kwon YH, Mai BK, Lee YM, Dhuri SN, Mandal D, Cho KB, Kim Y, Shaik S, Nam W. Determination of Spin Inversion Probability, H-Tunneling Correction, and Regioselectivity in the Two-State Reactivity of Nonheme Iron(IV)-Oxo Complexes. The Journal of Physical Chemistry Letters. 6: 1472-6. PMID 26263154 DOI: 10.1021/Acs.Jpclett.5B00527  0.604
2015 England J, Prakash J, Cranswick MA, Mandal D, Guo Y, Münck E, Shaik S, Que L. Oxoiron(IV) Complex of the Ethylene-Bridged Dialkylcyclam Ligand Me2EBC. Inorganic Chemistry. 54: 7828-39. PMID 26244657 DOI: 10.1021/Acs.Inorgchem.5B00861  0.676
2015 Dhuri SN, Cho KB, Lee YM, Shin SY, Kim JH, Mandal D, Shaik S, Nam W. Interplay of Experiment and Theory in Elucidating Mechanisms of Oxidation Reactions by a Nonheme Ru(IV)O Complex. Journal of the American Chemical Society. 137: 8623-32. PMID 26075466 DOI: 10.1021/Jacs.5B04787  0.619
2015 Wang B, Li C, Dubey KD, Shaik S. Quantum mechanical/molecular mechanical calculated reactivity networks reveal how cytochrome P450cam and Its T252A mutant select their oxidation pathways. Journal of the American Chemical Society. 137: 7379-90. PMID 26011529 DOI: 10.1021/Jacs.5B02800  0.775
2015 Wang C, Guan L, Danovich D, Shaik S, Mo Y. The origins of the directionality of noncovalent intermolecular interactions(.) Journal of Computational Chemistry. PMID 26010349 DOI: 10.1002/Jcc.23946  0.604
2015 Mandal D, Ramanan R, Usharani D, Janardanan D, Wang B, Shaik S. How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes? Journal of the American Chemical Society. 137: 722-33. PMID 25513834 DOI: 10.1021/Ja509465W  0.815
2015 Hiberty PC, Danovich D, Shaik S. Comment on "Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms". A reply to a criticism Chemistry Education Research and Practice. 16: 689-693. DOI: 10.1039/C4Rp00245H  0.538
2015 Wang B, Li C, Dubey KD, Shaik S. Quantum Mechanical/Molecular Mechanical Calculated Reactivity Networks Reveal How Cytochrome P450cam and Its T252A Mutant Select Their Oxidation Pathways Journal of the American Chemical Society. 137: 7379-7390. DOI: 10.1021/jacs.5b02800  0.72
2015 Mandal D, Ramanan R, Usharani D, Janardanan D, Wang B, Shaik S. How does tunneling contribute to counterintuitive H-abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes? Journal of the American Chemical Society. 137: 722-733. DOI: 10.1021/ja509465w  0.786
2015 Wang B, Cao Z, Sharon DA, Shaik S. Computations Reveal a Rich Mechanistic Variation of Demethylation of N-Methylated DNA/RNA Nucleotides by FTO Acs Catalysis. 5: 7077-7090. DOI: 10.1021/Acscatal.5B01867  0.472
2015 Kwon YH, Mai BK, Lee YM, Dhuri SN, Mandal D, Cho KB, Kim Y, Shaik S, Nam W. Determination of spin inversion probability, H-tunneling correction, and regioselectivity in the two-state reactivity of nonheme iron(IV)-oxo complexes Journal of Physical Chemistry Letters. 6: 1472-1476. DOI: 10.1021/acs.jpclett.5b00527  0.481
2015 Wang C, Mo Y, Wagner JP, Schreiner PR, Jemmis ED, Danovich D, Shaik S. The self-association of graphane is driven by London dispersion and enhanced orbital interactions Journal of Chemical Theory and Computation. 11: 1621-1630. DOI: 10.1021/acs.jctc.5b00075  0.591
2015 Wang C, Guan L, Danovich D, Shaik S, Mo Y. The origins of the directionality of noncovalent intermolecular interactions# Journal of Computational Chemistry. DOI: 10.1002/jcc.23946  0.458
2015 Shaik S, Karni M, Danovich D, Apeloig Y. The Lise Meitner-Minerva Center for Computational Quantum Chemistry: 18 Years of Israeli-German Collaboration Israel Journal of Chemistry. 55: 1167-1176. DOI: 10.1002/Ijch.201500079  0.525
2015 Usharani D, Wang B, Sharon DA, Shaik S. Principles and Prospects of Spin-States Reactivity in Chemistry and Bioinorganic Chemistry Spin States in Biochemistry and Inorganic Chemistry: Influence On Structure and Reactivity. 131-156. DOI: 10.1002/9781118898277.ch7  0.393
2014 Wang C, Danovich D, Mo Y, Shaik S. On The Nature of the Halogen Bond. Journal of Chemical Theory and Computation. 10: 3726-37. PMID 26588518 DOI: 10.1021/Ct500422T  0.614
2014 Zhang H, Danovich D, Wu W, Braïda B, Hiberty PC, Shaik S. Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories. Journal of Chemical Theory and Computation. 10: 2410-8. PMID 26580761 DOI: 10.1021/Ct500367S  0.658
2014 Cho KB, Cho J, Shaik S, Nam W. Investigating Superoxide Transfer through a μ-1,2-O2 Bridge between Nonheme Ni(III)-Peroxo and Mn(II) Species by DFT Methods to Bridge Theoretical and Experimental Views. The Journal of Physical Chemistry Letters. 5: 2437-42. PMID 26277812 DOI: 10.1021/Jz501193K  0.358
2014 Anderson P, Petit A, Ho J, Mitoraj MP, Coote ML, Danovich D, Shaik S, Braïda B, Ess DH. Protonated alcohols are examples of complete charge-shift bonds. The Journal of Organic Chemistry. 79: 9998-10001. PMID 25317657 DOI: 10.1021/Jo501549Q  0.609
2014 Wang B, Usharani D, Li C, Shaik S. Theory uncovers an unusual mechanism of DNA repair of a lesioned adenine by AlkB enzymes. Journal of the American Chemical Society. 136: 13895-901. PMID 25203306 DOI: 10.1021/Ja507934G  0.564
2014 Yang Y, Zhang H, Usharani D, Bu W, Im S, Tarasev M, Rwere F, Pearl NM, Meagher J, Sun C, Stuckey J, Shaik S, Waskell L. Structural and functional characterization of a cytochrome P450 2B4 F429H mutant with an axial thiolate-histidine hydrogen bond Biochemistry. 53: 5080-5091. PMID 25029089 DOI: 10.1021/Bi5003794  0.416
2014 Kang R, Chen K, Yao J, Shaik S, Chen H. Probing ligand effects on O-O bond formation of Ru-catalyzed water oxidation: a computational survey. Inorganic Chemistry. 53: 7130-6. PMID 24968205 DOI: 10.1021/Ic500008C  0.377
2014 Danovich D, Hiberty PC, Wu W, Rzepa HS, Shaik S. The nature of the fourth bond in the ground state of C2: the quadruple bond conundrum. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6220-32. PMID 24782210 DOI: 10.1002/Chem.201400356  0.637
2014 Usharani D, Lai W, Li C, Chen H, Danovich D, Shaik S. A tutorial for understanding chemical reactivity through the valence bond approach. Chemical Society Reviews. 43: 4968-88. PMID 24710199 DOI: 10.1039/C4Cs00043A  0.76
2014 Oloo WN, Meier KK, Wang Y, Shaik S, Münck E, Que L. Identification of a low-spin acylperoxoiron(III) intermediate in bio-inspired non-heme iron-catalysed oxidations. Nature Communications. 5: 3046. PMID 24429896 DOI: 10.1038/Ncomms4046  0.586
2014 Danovich D, Shaik S. Bonding with parallel spins: high-spin clusters of monovalent metal atoms. Accounts of Chemical Research. 47: 417-26. PMID 23941238 DOI: 10.1021/Ar4001422  0.602
2014 Usharani D, Lai W, Li C, Chen H, Danovich D, Shaik S. A tutorial for understanding chemical reactivity through the valence bond approach Chemical Society Reviews. 43: 4968-4988. DOI: 10.1039/c4cs00043a  0.706
2014 Wang B, Usharani D, Li C, Shaik S. Theory uncovers an unusual mechanism of DNA repair of a lesioned adenine by AlkB enzymes Journal of the American Chemical Society. 136: 13895-13901. DOI: 10.1021/ja507934g  0.47
2014 Wang C, Danovich D, Mo Y, Shaik S. On the nature of the halogen bond Journal of Chemical Theory and Computation. 10: 3726-3737. DOI: 10.1021/ct500422t  0.548
2014 Zhang H, Danovich D, Wu W, Braïda B, Hiberty PC, Shaik S. Charge-shift bonding emerges as a distinct electron-pair bonding family from both valence bond and molecular orbital theories Journal of Chemical Theory and Computation. 10: 2410-2418. DOI: 10.1021/ct500367s  0.565
2014 Danovich D, Shaik S. Bonding with parallel spins: High-spin clusters of monovalent metal atoms Accounts of Chemical Research. 47: 417-426. DOI: 10.1021/ar4001422  0.514
2014 Wu W, Zhang H, Braïda B, Shaik S, Hiberty PC. The V state of ethylene: Valence bond theory takes up the challenge Theoretical Chemistry Accounts. 133: 1-13. DOI: 10.1007/S00214-013-1441-X  0.411
2014 Shaik S, Danovich D, Wu W, Hiberty PC. The Valence Bond Perspective of the Chemical Bond The Chemical Bond: Fundamental Aspects of Chemical Bonding. 159-198. DOI: 10.1002/9783527664696.ch5  0.555
2014 Danovich D, Shaik S. Bound Triplet Pairs in the Highest Spin States of Monovalent Metal Clusters The Chemical Bond: Chemical Bonding Across the Periodic Table. 149-174. DOI: 10.1002/9783527664658.ch6  0.498
2013 Wang B, Li C, Cho KB, Nam W, Shaik S. The Fe(III)(H2O2) Complex as a Highly Efficient Oxidant in Sulfoxidation Reactions: Revival of an Underrated Oxidant in Cytochrome P450. Journal of Chemical Theory and Computation. 9: 2519-25. PMID 26583848 DOI: 10.1021/Ct400190F  0.596
2013 Danovich D, Shaik S, Neese F, Echeverría J, Aullón G, Alvarez S. Understanding the Nature of the CH···HC Interactions in Alkanes. Journal of Chemical Theory and Computation. 9: 1977-91. PMID 26583548 DOI: 10.1021/Ct400070J  0.612
2013 Danovich D, Bino A, Shaik S. Formation of Carbon-Carbon Triply Bonded Molecules from Two Free Carbyne Radicals via a Conical Intersection. The Journal of Physical Chemistry Letters. 4: 58-64. PMID 26291212 DOI: 10.1021/Jz3016765  0.607
2013 Usharani D, Lacy DC, Borovik AS, Shaik S. 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. Journal of the American Chemical Society. 135: 17090-104. PMID 24124906 DOI: 10.1021/Ja408073M  0.419
2013 Kim YM, Cho KB, Cho J, Wang B, Li C, Shaik S, Nam W. A mononuclear non-heme high-spin iron(III)-hydroperoxo complex as an active oxidant in sulfoxidation reactions Journal of the American Chemical Society. 135: 8838-8841. PMID 23721290 DOI: 10.1021/Ja404152Q  0.622
2013 Li C, Shaik S. How Do Perfluorinated Alkanoic Acids Elicit Cytochrome P450 to Catalyze Methane Hydroxylation? An MD and QM/MM Study. Rsc Advances. 3: 2995-3005. PMID 23682310 DOI: 10.1039/C2Ra22294A  0.495
2013 Ye S, Geng CY, Shaik S, Neese F. Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: The case of C-H bond activation by non-heme iron(iv)-oxo cores Physical Chemistry Chemical Physics. 15: 8017-8030. PMID 23632340 DOI: 10.1039/C3Cp00080J  0.441
2013 Danovich D, Shaik S, Rzepa HS, Hoffmann R. A response to the critical comments on "One molecule, two atoms, three views, four bonds?". Angewandte Chemie (International Ed. in English). 52: 5926-8. PMID 23630113 DOI: 10.1002/Anie.201302350  0.634
2013 Zhang G, Chen K, Chen H, Yao J, Shaik S. What factors control O2 binding and release thermodynamics in mononuclear ruthenium water oxidation catalysts? A theoretical exploration. Inorganic Chemistry. 52: 5088-96. PMID 23560621 DOI: 10.1021/Ic3028644  0.371
2013 Shaik S, Rzepa HS, Hoffmann R. One molecule, two atoms, three views, four bonds? Angewandte Chemie (International Ed. in English). 52: 3020-33. PMID 23362052 DOI: 10.1002/Anie.201208206  0.469
2013 Usharani D, Janardanan D, Li C, Shaik S. A theory for bioinorganic chemical reactivity of oxometal complexes and analogous oxidants: The exchange and orbital-selection rules Accounts of Chemical Research. 46: 471-482. PMID 23210564 DOI: 10.1021/Ar300204Y  0.807
2013 Song J, Chen Z, Shaik S, Wu W. An efficient algorithm for complete active space valence bond self-consistent field calculation Journal of Computational Chemistry. 34: 38-48. PMID 22961819 DOI: 10.1002/Jcc.23103  0.346
2013 Dong G, Shaik S, Lai W. Oxygen activation by homoprotocatechuate 2,3-dioxygenase: A QM/MM study reveals the key intermediates in the activation cycle Chemical Science. 4: 3624-3635. DOI: 10.1039/C3Sc51147B  0.594
2013 Danovich D, Bino A, Shaik S. Formation of carbon-carbon triply bonded molecules from two free carbyne radicals via a conical intersection Journal of Physical Chemistry Letters. 4: 58-64. DOI: 10.1021/jz3016765  0.507
2013 Danovich D, Shaik S, Neese F, Echeverría J, Aullón G, Alvarez S. Understanding the nature of the CH⋯HC interactions in alkanes Journal of Chemical Theory and Computation. 9: 1977-1991. DOI: 10.1021/ct400070j  0.454
2013 Wang Y, Janardanan D, Usharani D, Han K, Que L, Shaik S. Nonheme iron oxidant formed in the presence of H2O2 and acetic acid is the cyclic ferric peracetate complex, not a perferryloxo complex Acs Catalysis. 3: 1334-1341. DOI: 10.1021/Cs400134G  0.766
2013 Shaik S. An anatomy of the two-state reactivity concept: Personal reminiscences in memoriam of Detlef Schröder International Journal of Mass Spectrometry. 354: 5-14. DOI: 10.1016/J.Ijms.2013.05.032  0.344
2013 Danovich D, Shaik S, Chen H. Theoretical Toolkits for Inorganic and Bioinorganic Complexes: Their Applications and Insights Comprehensive Inorganic Chemistry Ii (Second Edition): From Elements to Applications. 9: 1-57. DOI: 10.1016/B978-0-08-097774-4.00901-3  0.47
2013 Danovich D, Shaik S, Rzepa HS, Hoffmann R. A response to the critical comments on "one molecule, two atoms, three views, four bonds?" Angewandte Chemie - International Edition. 52: 5926-5928. DOI: 10.1002/anie.201302350  0.599
2013 Shaik S, Rzepa HS, Hoffmann R. Ein Molekül, zwei Atome, drei Ansichten, vier Bindungen? Angewandte Chemie. 125: 3094-3109. DOI: 10.1002/Ange.201208206  0.382
2012 Kang R, Lai W, Yao J, Shaik S, Chen H. How Accurate Can a Local Coupled Cluster Approach Be in Computing the Activation Energies of Late-Transition-Metal-Catalyzed Reactions with Au, Pt, and Ir? Journal of Chemical Theory and Computation. 8: 3119-27. PMID 26605723 DOI: 10.1021/Ct3003942  0.572
2012 Lai W, Yao J, Shaik S, Chen H. Which Density Functional Is the Best in Computing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals? Journal of Chemical Theory and Computation. 8: 2991-6. PMID 26605712 DOI: 10.1021/Ct3005936  0.577
2012 Chen K, Zhang G, Chen H, Yao J, Danovich D, Shaik S. Spin-Orbit Coupling and Outer-Core Correlation Effects in Ir- and Pt-Catalyzed C-H Activation. Journal of Chemical Theory and Computation. 8: 1641-5. PMID 26593657 DOI: 10.1021/Ct3000537  0.607
2012 Ying F, Su P, Chen Z, Shaik S, Wu W. DFVB: A Density-Functional-Based Valence Bond Method. Journal of Chemical Theory and Computation. 8: 1608-15. PMID 26593654 DOI: 10.1021/Ct200803H  0.709
2012 Chen H, Cho KB, Lai W, Nam W, Shaik S. Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric-Superoxo Complexes. Journal of Chemical Theory and Computation. 8: 915-26. PMID 26593354 DOI: 10.1021/Ct300015Y  0.593
2012 Lai W, Cao R, Dong G, Shaik S, Yao J, Chen H. Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation? The Journal of Physical Chemistry Letters. 3: 2315-9. PMID 26292109 DOI: 10.1021/Jz3008535  0.591
2012 Cho KB, Wu X, Lee YM, Kwon YH, Shaik S, Nam W. Evidence for an alternative to the oxygen rebound mechanism in C-H bond activation by non-heme FeIVO complexes Journal of the American Chemical Society. 134: 20222-20225. PMID 23205855 DOI: 10.1021/Ja308290R  0.401
2012 Braïda B, Derat E, Humbel S, Hiberty PC, Shaik S. The valence bond workshop in Paris: the phoenix rises from the ashes or, has a love story with MO-based theories begun? Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 13: 4029-30. PMID 23055334 DOI: 10.1002/Cphc.201200784  0.761
2012 Mas-Ballesté R, McDonald AR, Reed D, Usharani D, Schyman P, Milko P, Shaik S, Que L. Intramolecular gas-phase reactions of synthetic nonheme oxoiron(IV) ions: Proximity and spin-state reactivity rules Chemistry - a European Journal. 18: 11747-11760. PMID 22837063 DOI: 10.1002/Chem.201200105  0.758
2012 Cho KB, Kim EJ, Seo MS, Shaik S, Nam W. Correlating DFT-calculated energy barriers to experiments in nonheme octahedral Fe(IV)O species. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 10444-53. PMID 22714711 DOI: 10.1002/Chem.201200096  0.372
2012 Lai W, Li C, Chen H, Shaik S. Hydrogen-abstraction reactivity patterns from A to Y: the valence bond way. Angewandte Chemie (International Ed. in English). 51: 5556-78. PMID 22566272 DOI: 10.1002/Anie.201108398  0.68
2012 Janardanan D, Usharani D, Shaik S. The origins of dramatic axial ligand effects: Closed-shell Mn VO complexes use exchange-enhanced open-shell states to mediate efficient H abstraction reactions Angewandte Chemie - International Edition. 51: 4421-4425. PMID 22438238 DOI: 10.1002/Anie.201200689  0.743
2012 Usharani D, Zazza C, Lai W, Chourasia M, Waskell L, Shaik S. A single-site mutation (F429H) converts the enzyme CYP 2B4 Into a heme oxygenase: A QM/MM study Journal of the American Chemical Society. 134: 4053-4056. PMID 22356576 DOI: 10.1021/Ja211905E  0.729
2012 Shaik S, Danovich D, Wu W, Su P, Rzepa HS, Hiberty PC. Quadruple bonding in C2 and analogous eight-valence electron species. Nature Chemistry. 4: 195-200. PMID 22354433 DOI: 10.1038/Nchem.1263  0.782
2012 Cho KB, Chen H, Janardanan D, De Visser SP, Shaik S, Nam W. Nonheme iron-oxo and -superoxo reactivities: O 2 binding and spin inversion probability matter Chemical Communications. 48: 2189-2191. PMID 22252386 DOI: 10.1039/C2Cc17610F  0.791
2012 Li C, Danovich D, Shaik S. Blended hydrogen atom abstraction and proton-coupled electron transfer mechanisms of closed-shell molecules Chemical Science. 3: 1903-1918. DOI: 10.1039/C2Sc20115A  0.7
2012 Cho KB, Shaik S, Nam W. Theoretical investigations into C-H bond activation reaction by nonheme Mn IVO complexes: Multistate reactivity with no oxygen rebound Journal of Physical Chemistry Letters. 3: 2851-2856. DOI: 10.1021/Jz301241Z  0.436
2012 Chen K, Zhang G, Chen H, Yao J, Danovich D, Shaik S. Spin-orbit coupling and outer-core correlation effects in Ir- and Pt-catalyzed C-H activation Journal of Chemical Theory and Computation. 8: 1641-1645. DOI: 10.1021/ct3000537  0.506
2012 Lai W, Li C, Chen H, Shaik S. Wasserstoffatomabstraktion von A bis Y: Reaktionsmuster nach der Valenzstrukturtheorie Angewandte Chemie. 124: 5652-5676. DOI: 10.1002/Ange.201108398  0.611
2011 Ploshnik E, Danovich D, Hiberty PC, Shaik S. The Nature of the Idealized Triple Bonds Between Principal Elements and the σ Origins of Trans-Bent Geometries-A Valence Bond Study. Journal of Chemical Theory and Computation. 7: 955-968. PMID 26606345 DOI: 10.1021/Ct100741B  0.621
2011 Su P, Wu J, Gu J, Wu W, Shaik S, Hiberty PC. Bonding Conundrums in the C2 Molecule: A Valence Bond Study. Journal of Chemical Theory and Computation. 7: 121-130. PMID 26606225 DOI: 10.1021/Ct100577V  0.731
2011 Chen H, Lai W, Yao J, Shaik S. Perferryl Fe(V)-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States? Journal of Chemical Theory and Computation. 7: 3049-53. PMID 26598148 DOI: 10.1021/Ct200614G  0.575
2011 Shaik S, Milko P, Schyman P, Usharani D, Chen H. Trends in Aromatic Oxidation Reactions Catalyzed by Cytochrome P450 Enzymes: A Valence Bond Modeling. Journal of Chemical Theory and Computation. 7: 327-39. PMID 26596155 DOI: 10.1021/Ct100554G  0.77
2011 Wu W, Su P, Shaik S, Hiberty PC. Classical valence bond approach by modern methods. Chemical Reviews. 111: 7557-93. PMID 21848344 DOI: 10.1021/Cr100228R  0.667
2011 Meir R, Kozuch S, Uhe A, Shaik S. How can theory predict the selectivity of palladium-catalyzed cross-coupling of pristine aromatic molecules? Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 7623-31. PMID 21594911 DOI: 10.1002/Chem.201002724  0.711
2011 Schyman P, Lai W, Chen H, Wang Y, Shaik S. The directive of the protein: How does cytochrome p450 select the mechanism of dopamine formation? Journal of the American Chemical Society. 133: 7977-7984. PMID 21539368 DOI: 10.1021/Ja201665X  0.788
2011 Echeverría J, Aullón G, Danovich D, Shaik S, Alvarez S. Dihydrogen contacts in alkanes are subtle but not faint Nature Chemistry. 3: 323-330. PMID 21430693 DOI: 10.1038/Nchem.1004  0.59
2011 Lai W, Shaik S. Can ferric-superoxide act as a potential oxidant in P450(cam)? QM/MM investigation of hydroxylation, epoxidation, and sulfoxidation. Journal of the American Chemical Society. 133: 5444-52. PMID 21413763 DOI: 10.1021/Ja111376N  0.596
2011 Shaik S, Chen H. Lessons on O2 and NO bonding to heme from ab initio multireference/multiconfiguration and DFT calculations. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 16: 841-55. PMID 21373960 DOI: 10.1007/S00775-011-0763-1  0.458
2011 Chen H, Lai W, Shaik S. Multireference and multiconfiguration ab initio methods in heme-related systems: what have we learned so far? The Journal of Physical Chemistry. B. 115: 1727-42. PMID 21344948 DOI: 10.1021/Jp110016U  0.596
2011 Uhe A, Kozuch S, Shaik S. Automatic analysis of computed catalytic cycles. Journal of Computational Chemistry. 32: 978-85. PMID 21341293 DOI: 10.1002/Jcc.21669  0.628
2011 Usharani D, Janardanan D, Shaik S. Does the TauD enzyme always hydroxylate alkanes, while an analogous synthetic non-heme reagent always desaturates them? Journal of the American Chemical Society. 133: 176-179. PMID 21171573 DOI: 10.1021/Ja107339H  0.759
2011 Shaik S, Chen H, Janardanan D. Exchange-enhanced reactivity in bond activation by metal-oxo enzymes and synthetic reagents Nature Chemistry. 3: 19-27. PMID 21160512 DOI: 10.1038/Nchem.1353  0.789
2011 Kozuch S, Shaik S. How to conceptualize catalytic cycles? The energetic span model. Accounts of Chemical Research. 44: 101-10. PMID 21067215 DOI: 10.1021/Ar1000956  0.643
2011 Cho KB, Lai W, Hamberg M, Raman CS, Shaik S. The reaction mechanism of allene oxide synthase: Interplay of theoretical QM/MM calculations and experimental investigations. Archives of Biochemistry and Biophysics. 507: 14-25. PMID 20654573 DOI: 10.1016/J.Abb.2010.07.016  0.545
2011 Seo MS, Kim NH, Cho KB, So JE, Park SK, Clémancey M, Garcia-Serres R, Latour JM, Shaik S, Nam W. A mononuclear nonheme iron(IV)-oxo complex which is more reactive than cytochrome P450 model compound I Chemical Science. 2: 1039-1045. DOI: 10.1039/C1Sc00062D  0.386
2011 Lühmann N, Hirao H, Shaik S, Müller T. Disilylfluoronium ions - Synthesis, structure, and bonding Organometallics. 30: 4087-4096. DOI: 10.1021/Om2003128  0.322
2011 Janardanan D, Usharani D, Chen H, Shaik S. Modeling C-H abstraction reactivity of nonheme Fe(IV)O oxidants with alkanes: What role do counter ions play? Journal of Physical Chemistry Letters. 2: 2610-2617. DOI: 10.1021/Jz201224X  0.767
2011 Lai W, Chen H, Cohen S, Shaik S. Will P450 cam hydroxylate or desaturate alkanes? QM and QM/MM studies Journal of Physical Chemistry Letters. 2: 2229-2235. DOI: 10.1021/Jz2007534  0.637
2011 Kang R, Chen H, Shaik S, Yao J. Assessment of theoretical methods for complexes of gold(I) and gold(III) with unsaturated aliphatic hydrocarbon: Which density functional should we choose? Journal of Chemical Theory and Computation. 7: 4002-4011. DOI: 10.1021/Ct200656P  0.312
2011 Ploshnik E, Danovich D, Hiberty PC, Shaik S. The nature of the idealized triple bonds between principal elements and the σ origins of trans-bent geometries-a valence bond study Journal of Chemical Theory and Computation. 7: 955-968. DOI: 10.1021/ct100741b  0.548
2011 Shaik S, Milko P, Schyman P, Usharani D, Chen H. Trends in aromatic oxidation reactions catalyzed by cytochrome P450 enzymes: A valence bond modeling Journal of Chemical Theory and Computation. 7: 327-339. DOI: 10.1021/ct100554g  0.713
2011 Shaik S, Hiberty PC. A primer on qualitative valence bond theory - a theory coming of age Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 18-29. DOI: 10.1002/Wcms.7  0.408
2010 Danovich D, Shaik S. Bound Triplet Pairs in the Highest Spin States of Coinage Metal Clusters. Journal of Chemical Theory and Computation. 6: 1479-89. PMID 26615685 DOI: 10.1021/Ct100088U  0.599
2010 Chen H, Song J, Lai W, Wu W, Shaik S. Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations. Journal of Chemical Theory and Computation. 6: 940-53. PMID 26613318 DOI: 10.1021/Ct9006234  0.629
2010 Lai W, Chen H, Matsui T, Omori K, Unno M, Ikeda-Saito M, Shaik S. Enzymatic ring-opening mechanism of verdoheme by the heme oxygenase: a combined X-ray crystallography and QM/MM study. Journal of the American Chemical Society. 132: 12960-70. PMID 20806922 DOI: 10.1021/Ja104674Q  0.598
2010 Shaik S. Valence bond all the way: From the degenerate H-exchange to cytochrome P450 Physical Chemistry Chemical Physics. 12: 8706-8720. PMID 20574583 DOI: 10.1039/C001372M  0.422
2010 Shaik S, Lai W, Chen H, Wang Y. The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogs. Accounts of Chemical Research. 43: 1154-65. PMID 20527755 DOI: 10.1021/Ar100038U  0.662
2010 Cho KB, Shaik S, Nam W. Theoretical predictions of a highly reactive non-heme Fe(IV)=O complex with a high-spin ground state. Chemical Communications (Cambridge, England). 46: 4511-3. PMID 20485734 DOI: 10.1039/C0Cc00292E  0.35
2010 Wu W, Shaik S, Saunders WH. VBSCF calculations on the bimolecular (E2) elimination reaction. The nature of the transition state. The Journal of Organic Chemistry. 75: 3722-8. PMID 20465312 DOI: 10.1021/Jo100465J  0.443
2010 Schyman P, Usharani D, Wang Y, Shaik S. Brain chemistry: how does P450 catalyze the O-demethylation reaction of 5-methoxytryptamine to yield serotonin? The Journal of Physical Chemistry. B. 114: 7078-89. PMID 20405876 DOI: 10.1021/Jp1008994  0.749
2010 Janardanan D, Wang Y, Schyman P, Que L, Shaik S. The fundamental role of exchange-enhanced reactivity in C-H activation by S = 2 oxo iron(IV) complexes Angewandte Chemie - International Edition. 49: 3342-3345. PMID 20358569 DOI: 10.1002/Anie.201000004  0.805
2010 Vidossich P, Fiorin G, Alfonso-Prieto M, Derat E, Shaik S, Rovira C. On the role of water in peroxidase catalysis: a theoretical investigation of HRP compound I formation. The Journal of Physical Chemistry. B. 114: 5161-9. PMID 20345187 DOI: 10.1021/Jp911170B  0.662
2010 Wang Y, Li D, Han K, Shaik S. An acyl group makes a difference in the reactivity patterns of cytochrome P450 catalyzed N-demethylation of substituted N,N-dimethylbenzamides-high spin selective reactions. The Journal of Physical Chemistry. B. 114: 2964-70. PMID 20146528 DOI: 10.1021/Jp9097974  0.421
2010 Meir R, Chen H, Lai W, Shaik S. Oriented electric fields accelerate Diels-Alder reactions and control the endo/exo selectivity. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 11: 301-10. PMID 19998402 DOI: 10.1002/Cphc.200900848  0.694
2010 Shaik S, Cohen S, Wang Y, Chen H, Kumar D, Thiel W. P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations. Chemical Reviews. 110: 949-1017. PMID 19813749 DOI: 10.1021/Cr900121S  0.507
2010 Shaik S, Wang Y, Chen H, Song J, Meir R. Valence bond modelling and density functional theory calculations of reactivity and mechanism of cytochrome P450 enzymes: Thioether sulfoxidation Faraday Discussions. 145: 49-70. DOI: 10.1039/B906094D  0.697
2010 Shaik S. Iron opens up to high activity Nature Chemistry. 2: 347-349. DOI: 10.1038/Nchem.638  0.316
2010 Lai W, Chen H, Cho KB, Shaik S. External electric field can control the catalytic cycle of cytochrome P450cam: A QM/MM study Journal of Physical Chemistry Letters. 1: 2082-2087. DOI: 10.1021/Jz100695N  0.604
2010 Chen H, Lai W, Shaik S. Exchange-enhanced h-abstraction reactivity of high-valent nonheme iron(IV)-oxo from coupled cluster and density functional theories Journal of Physical Chemistry Letters. 1: 1533-1540. DOI: 10.1021/Jz100359H  0.594
2010 Schyman P, Usharani D, Wang Y, Shaik S. Brain chemistry: How does P450 catalyze the O-demethylation reaction of 5-methoxytryptamine to yield serotonin? Journal of Physical Chemistry B. 114: 7078-7089. DOI: 10.1021/jp1008994  0.667
2010 Danovich D, Shaik S. Bound triplet pairs in the highest spin states of coinage metal clusters Journal of Chemical Theory and Computation. 6: 1479-1489. DOI: 10.1021/ct100088u  0.498
2010 Kozuch S, Shaik S. Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model Journal of Molecular Catalysis a: Chemical. 324: 120-126. DOI: 10.1016/J.Molcata.2010.02.022  0.631
2010 Meir R, Chen H, Lai W, Shaik S. Oriented electric fields accelerate diels-alder reactions and control the endo/exo selectivity Chemphyschem. 11: 301-310. DOI: 10.1002/cphc.200900848  0.612
2010 SHAIK S, SHURKI A, DANOVICH D, HIBERTY PC. ChemInform Abstract: A Different Story of Benzene Cheminform. 29: no-no. DOI: 10.1002/chin.199805278  0.464
2010 DANOVICH D, APELOIG Y, SHAIK S. ChemInform Abstract: A Reliable and Inexpensive Method for Calculating Ionization Potentials and Electron Affinities of Radicals and Molecules. Cheminform. 24: no-no. DOI: 10.1002/chin.199322034  0.519
2009 Shaik S, Danovich D, Wu W, Hiberty PC. Charge-shift bonding and its manifestations in chemistry. Nature Chemistry. 1: 443-9. PMID 21378912 DOI: 10.1038/Nchem.327  0.639
2009 Shaik S, Chen Z, Wu W, Stanger A, Danovich D, Hiberty PC. An excursion from normal to inverted C-C bonds shows a clear demarcation between covalent and charge-shift C-C bonds. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2658-69. PMID 19823998 DOI: 10.1002/Cphc.200900633  0.635
2009 Jiang Y, Sivaramakrishnan S, Hayashi T, Cohen S, Moënne-Loccoz P, Shaik S, Ortiz de Montellano PR. Calculated and experimental spin state of seleno cytochrome P450. Angewandte Chemie (International Ed. in English). 48: 7193-5. PMID 19718734 DOI: 10.1002/Anie.200901485  0.507
2009 Kang Y, Chen H, Jeong YJ, Lai W, Bae EH, Shaik S, Nam W. Enhanced reactivities of iron(IV)-oxo porphyrin pi-cation radicals in oxygenation reactions by electron-donating axial ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 10039-46. PMID 19697378 DOI: 10.1002/Chem.200901238  0.627
2009 Lai W, Chen H, Cho KB, Shaik S. Effects of substrate, protein environment, and proximal ligand mutation on compound I and compound 0 of chloroperoxidase. The Journal of Physical Chemistry. A. 113: 11763-71. PMID 19572690 DOI: 10.1021/Jp902898S  0.593
2009 Chen Z, Song J, Shaik S, Hiberty PC, Wu W. Valence bond perturbation theory. A valence bond method that incorporates perturbation theory. The Journal of Physical Chemistry. A. 113: 11560-9. PMID 19569658 DOI: 10.1021/Jp903011J  0.438
2009 Lai W, Chen H, Shaik S. What kinds of ferryl species exist for compound II of chloroperoxidase? A dialog of theory with experiment. The Journal of Physical Chemistry. B. 113: 7912-7. PMID 19408918 DOI: 10.1021/Jp902288Q  0.587
2009 Wang Y, Chen H, Makino M, Shiro Y, Nagano S, Asamizu S, Onaka H, Shaik S. Theoretical and experimental studies of the conversion of chromopyrrolic acid to an antitumor derivative by cytochrome P450 StaP: the catalytic role of water molecules. Journal of the American Chemical Society. 131: 6748-62. PMID 19385626 DOI: 10.1021/Ja9003365  0.527
2009 Li C, Wu W, Cho KB, Shaik S. Oxidation of tertiary amines by cytochrome p450-kinetic isotope effect as a spin-state reactivity probe. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 8492-503. PMID 19322770 DOI: 10.1002/Chem.200802215  0.558
2009 Zhang L, Ying F, Wu W, Hiberty PC, Shaik S. Topology of electron charge density for chemical bonds from valence bond theory: a probe of bonding types. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 2979-89. PMID 19191241 DOI: 10.1002/Chem.200802134  0.445
2009 Klinker EJ, Shaik S, Hirao H, Que L. A two-state reactivity model explains unusual kinetic isotope effect patterns in C-H bond cleavage by nonheme oxoiron(IV) complexes. Angewandte Chemie (International Ed. in English). 48: 1291-5. PMID 19130517 DOI: 10.1002/Anie.200804029  0.593
2009 Wu W, Gu J, Song J, Shaik S, Hiberty PC. The inverted bond in [1.1.1]propellane is a charge-shift bond. Angewandte Chemie (International Ed. in English). 48: 1407-10. PMID 19072971 DOI: 10.1002/anie.200804965  0.333
2009 Cho KB, Carvajal MA, Shaik S. First half-reaction mechanism of nitric oxide synthase: the role of proton and oxygen coupled electron transfer in the reaction by quantum mechanics/molecular mechanics. The Journal of Physical Chemistry. B. 113: 336-46. PMID 19072325 DOI: 10.1021/Jp8073199  0.401
2009 Carvajal MA, Kozuch S, Shaik S. Factors controlling the selective hydroformylation of internal alkenes to linear aldehydes. 1. the isomerization step Organometallics. 28: 3656-3665. DOI: 10.1021/Om801166X  0.627
2009 Kozuch S, Lee SE, Shaik S. Theoretical analysis of the catalytic cycle of a nickel cross-coupling process: Application of the energetic span model Organometallics. 28: 1303-1308. DOI: 10.1021/Om800772G  0.626
2009 Ebralidze II, Leitus G, Shimon LJ, Wang Y, Shaik S, Neumann R. Structural variability in manganese(II) complexes of N,N′-bis(2-pyridinylmethylene) ethane (and propane) diamine ligands Inorganica Chimica Acta. 362: 4713-4720. DOI: 10.1016/J.Ica.2009.06.037  0.346
2009 Wu W, Gu J, Song J, Shaik S, Hiberty P. The Inverted Bond in [1.1.1]Propellane is a Charge‐Shift Bond Angewandte Chemie. 121: 1435-1438. DOI: 10.1002/Ange.200804965  0.375
2008 Cho KB, Hirao H, Chen H, Carvajal MA, Cohen S, Derat E, Thiel W, Shaik S. Compound I in heme thiolate enzymes: a comparative QM/MM study. The Journal of Physical Chemistry. A. 112: 13128-38. PMID 18850694 DOI: 10.1021/Jp806770Y  0.704
2008 Chen H, Ikeda-Saito M, Shaik S. Nature of the Fe-O2 bonding in oxy-myoglobin: effect of the protein. Journal of the American Chemical Society. 130: 14778-90. PMID 18847206 DOI: 10.1021/Ja805434M  0.449
2008 Shaik S, Kumar D, de Visser SP. A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes. Journal of the American Chemical Society. 130: 10128-40. PMID 18616242 DOI: 10.1021/Ja8019615  0.651
2008 Chen H, Hirao H, Derat E, Schlichting I, Shaik S. Quantum mechanical/molecular mechanical study on the mechanisms of compound I formation in the catalytic cycle of chloroperoxidase: an overview on heme enzymes. The Journal of Physical Chemistry. B. 112: 9490-500. PMID 18597525 DOI: 10.1021/Jp803010F  0.691
2008 Kozuch S, Shaik S. Kinetic-quantum chemical model for catalytic cycles: the Haber-Bosch process and the effect of reagent concentration. The Journal of Physical Chemistry. A. 112: 6032-41. PMID 18537227 DOI: 10.1021/Jp8004772  0.628
2008 Su P, Wu W, Shaik S, Hiberty PC. A valence bond study of the low-lying states of the NF molecule. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 1442-52. PMID 18509836 DOI: 10.1002/Cphc.200800143  0.739
2008 Wang Y, Hirao H, Chen H, Onaka H, Nagano S, Shaik S. Electron transfer activation of chromopyrrolic acid by cytochrome p450 en route to the formation of an antitumor indolocarbazole derivative: theory supports experiment. Journal of the American Chemical Society. 130: 7170-1. PMID 18481854 DOI: 10.1021/Ja711426Y  0.485
2008 Wang D, Zheng J, Shaik S, Thiel W. Quantum and molecular mechanical study of the first proton transfer in the catalytic cycle of cytochrome P450cam and its mutant D251N. The Journal of Physical Chemistry. B. 112: 5126-38. PMID 18386859 DOI: 10.1021/Jp074958T  0.366
2008 Dhuri SN, Seo MS, Lee YM, Hirao H, Wang Y, Nam W, Shaik S. Experiment and theory reveal the fundamental difference between two-state and single-state reactivity patterns in nonheme Fe(IV)=O versus Ru(IV)=O oxidants. Angewandte Chemie (International Ed. in English). 47: 3356-9. PMID 18366050 DOI: 10.1002/Anie.200705880  0.372
2008 Su P, Song L, Wu W, Shaik S, Hiberty PC. Heterolytic bond dissociation in water: why is it so easy for C4H9Cl but not for C3H9SiCl? The Journal of Physical Chemistry. A. 112: 2988-97. PMID 18331015 DOI: 10.1021/Jp8004647  0.73
2008 Hirao H, Chen H, Carvajal MA, Wang Y, Shaik S. Effect of external electric fields on the C-H bond activation reactivity of nonheme iron-oxo reagents. Journal of the American Chemical Society. 130: 3319-27. PMID 18298096 DOI: 10.1021/Ja070903T  0.505
2008 Chen H, Moreau Y, Derat E, Shaik S. Quantum mechanical/molecular mechanical study of mechanisms of heme degradation by the enzyme heme oxygenase: the strategic function of the water cluster. Journal of the American Chemical Society. 130: 1953-65. PMID 18201087 DOI: 10.1021/Ja076679P  0.686
2008 Hirao H, Cho KB, Shaik S. QM/MM theoretical study of the pentacoordinate Mn(III) and resting states of manganese-reconstituted cytochrome P450(cam). Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 13: 521-30. PMID 18196297 DOI: 10.1007/S00775-007-0340-9  0.377
2008 Hirao H, Que L, Nam W, Shaik S. A two-state reactivity rationale for counterintuitive axial ligand effects on the C-H activation reactivity of nonheme FeIV=O oxidants. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 1740-56. PMID 18186094 DOI: 10.1002/Chem.200701739  0.589
2008 Shaik S, Kumar D, De Visser SP. A valence bond modeling of trends in hydrogen abstraction barriers and transition states of hydroxylation reactions catalyzed by cytochrome P450 enzymes (Journal of the American Chemical Society (2008) 130, (10128-10140)) Journal of the American Chemical Society. 130: 14016. DOI: 10.1021/Ja806917F  0.602
2008 Li C, Zhang L, Zhang C, Hirao H, Wu W, Shaik S. Which oxidant is really responsible for sulfur oxidation by cytochrome P450? (Angewandte Chemie - International Edition (2007) 46, (8168-8170)) Angewandte Chemie - International Edition. 47: 8148. DOI: 10.1002/Anie.200890215  0.48
2007 Su P, Ying F, Wu W, Hiberty PC, Shaik S. The Menshutkin reaction in the gas phase and in aqueous solution: a valence bond study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2603-14. PMID 18061916 DOI: 10.1002/Cphc.200700626  0.724
2007 Sastri CV, Lee J, Oh K, Lee YJ, Lee J, Jackson TA, Ray K, Hirao H, Shin W, Halfen JA, Kim J, Que L, Shaik S, Nam W. Axial ligand tuning of a nonheme iron(IV)-oxo unit for hydrogen atom abstraction. Proceedings of the National Academy of Sciences of the United States of America. 104: 19181-6. PMID 18048327 DOI: 10.1073/Pnas.0709471104  0.601
2007 Fishelovitch D, Hazan C, Hirao H, Wolfson HJ, Nussinov R, Shaik S. QM/MM study of the active species of the human cytochrome P450 3A4, and the influence thereof of the multiple substrate binding. The Journal of Physical Chemistry. B. 111: 13822-32. PMID 18020326 DOI: 10.1021/Jp076401J  0.721
2007 Unno M, Chen H, Kusama S, Shaik S, Ikeda-Saito M. Structural characterization of the fleeting ferric peroxo species in myoglobin: experiment and theory. Journal of the American Chemical Society. 129: 13394-5. PMID 17929929 DOI: 10.1021/Ja076108X  0.306
2007 Li C, Zhang L, Zhang C, Hirao H, Wu W, Shaik S. Which oxidant is really responsible for sulfur oxidation by cytochrome P450? Angewandte Chemie (International Ed. in English). 46: 8168-70. PMID 17886330 DOI: 10.1002/Anie.200702867  0.479
2007 Moreau Y, Chen H, Derat E, Hirao H, Bolm C, Shaik S. NR transfer reactivity of azo-compound I of P450. How does the nitrogen substituent tune the reactivity of the species toward C-H and C=C activation? The Journal of Physical Chemistry. B. 111: 10288-99. PMID 17676893 DOI: 10.1021/Jp0743065  0.697
2007 Altun A, Shaik S, Thiel W. What is the active species of cytochrome P450 during camphor hydroxylation? QM/MM studies of different electronic states of compound I and of reduced and oxidized iron-oxo intermediates. Journal of the American Chemical Society. 129: 8978-87. PMID 17595079 DOI: 10.1021/Ja066847Y  0.403
2007 Wang Y, Kumar D, Yang C, Han K, Shaik S. Theoretical study of N-demethylation of substituted N,N-dimethylanilines by cytochrome P450: the mechanistic significance of kinetic isotope effect profiles. The Journal of Physical Chemistry. B. 111: 7700-10. PMID 17559261 DOI: 10.1021/Jp072347V  0.471
2007 Shaik S, Hirao H, Kumar D. Reactivity patterns of cytochrome P450 enzymes: multifunctionality of the active species, and the two states-two oxidants conundrum. Natural Product Reports. 24: 533-52. PMID 17534529 DOI: 10.1039/B604192M  0.351
2007 Shaik S, Hirao H, Kumar D. Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: a tale of many states. Accounts of Chemical Research. 40: 532-42. PMID 17488054 DOI: 10.1021/Ar600042C  0.351
2007 Derat E, Shaik S, Rovira C, Vidossich P, Alfonso-Prieto M. The effect of a water molecule on the mechanism of formation of compound 0 in horseradish peroxidase. Journal of the American Chemical Society. 129: 6346-7. PMID 17472375 DOI: 10.1021/Ja0676861  0.629
2007 Cho KB, Moreau Y, Kumar D, Rock DA, Jones JP, Shaik S. Formation of the active species of cytochrome p450 by using iodosylbenzene: a case for spin-selective reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 4103-15. PMID 17367100 DOI: 10.1002/Chem.200601704  0.377
2007 Hiberty PC, Ramozzi R, Song L, Wu W, Shaik S. The physical origin of large covalent-ionic resonance energies in some two-electron bonds. Faraday Discussions. 135: 261-72; discussion 3. PMID 17328432 DOI: 10.1039/B605161H  0.465
2007 Cho KB, Derat E, Shaik S. Compound I of nitric oxide synthase: the active site protonation state. Journal of the American Chemical Society. 129: 3182-8. PMID 17319660 DOI: 10.1021/Ja066662R  0.686
2007 Fishelovitch D, Hazan C, Shaik S, Wolfson HJ, Nussinov R. Structural dynamics of the cooperative binding of organic molecules in the human cytochrome P450 3A4 Journal of the American Chemical Society. 129: 1602-1611. PMID 17284003 DOI: 10.1021/Ja066007J  0.687
2007 Wang Y, Yang C, Wang H, Han K, Shaik S. A new mechanism for ethanol oxidation mediated by cytochrome P450 2E1: bulk polarity of the active site makes a difference. Chembiochem : a European Journal of Chemical Biology. 8: 277-81. PMID 17219453 DOI: 10.1002/Cbic.200600510  0.328
2007 Kühnel K, Derat E, Terner J, Shaik S, Schlichting I. Structure and quantum chemical characterization of chloroperoxidase compound 0, a common reaction intermediate of diverse heme enzymes. Proceedings of the National Academy of Sciences of the United States of America. 104: 99-104. PMID 17190816 DOI: 10.1073/Pnas.0606285103  0.66
2007 Su P, Song L, Wu W, Hiberty PC, Shaik S. A valence bond study of the dioxygen molecule. Journal of Computational Chemistry. 28: 185-97. PMID 17061244 DOI: 10.1002/Jcc.20490  0.713
2007 Hiberty PC, Shaik S. A survey of recent developments in ab initio valence bond theory. Journal of Computational Chemistry. 28: 137-51. PMID 17061241 DOI: 10.1002/Jcc.20478  0.356
2007 Shaik S. The Lewis legacy: the chemical bond--a territory and heartland of chemistry. Journal of Computational Chemistry. 28: 51-61. PMID 17061240 DOI: 10.1002/Jcc.20517  0.352
2007 Altun A, Shaik S, Thiel W. Systematic QM/MM investigation of factors that affect the cytochrome P450-catalyzed hydrogen abstraction of camphor. Journal of Computational Chemistry. 27: 1324-37. PMID 16788908 DOI: 10.1002/Jcc.20398  0.412
2007 Fishelovitch D, Hazan C, Hirao H, Wolfson HJ, Nussinov R, Shaik S. QM/MM study of the active species of the human cytochrome P450 3A4, and the influence thereof of the multiple substrate binding Journal of Physical Chemistry B. 111: 13822-13832. DOI: 10.1021/jp076401j  0.628
2007 Hirao H, Kumar D, Chen H, Neumann R, Shaik S. The Electronic Structure of Reduced Phosphovanadomolybdates and the Implications on Their Use in Catalytic Oxidation Initiated by Electron Transfer The Journal of Physical Chemistry C. 111: 7711-7719. DOI: 10.1021/Jp068673C  0.398
2007 Hazan C, Kumar D, De Visser SP, Shaik S. A density functional study of the factors that influence the regioselectivity of toluene hydroxylation by cytochrome P450 enzymes European Journal of Inorganic Chemistry. 2966-2974. DOI: 10.1002/Ejic.200700117  0.775
2006 Kumar D, Hirao H, Shaik S, Kozlowski PM. Proton-shuffle mechanism of O-O activation for formation of a high-valent oxo-iron species of bleomycin. Journal of the American Chemical Society. 128: 16148-58. PMID 17165768 DOI: 10.1021/Ja064611O  0.351
2006 Khenkin AM, Kumar D, Shaik S, Neumann R. Characterization of manganese(V)-oxo polyoxometalate intermediates and their properties in oxygen-transfer reactions. Journal of the American Chemical Society. 128: 15451-60. PMID 17132012 DOI: 10.1021/Ja0638455  0.414
2006 Hirao H, Kumar D, Shaik S. On the identity and reactivity patterns of the "second oxidant" of the T252A mutant of cytochrome P450cam in the oxidation of 5-methylenenylcamphor. Journal of Inorganic Biochemistry. 100: 2054-68. PMID 17084458 DOI: 10.1016/J.Jinorgbio.2006.09.001  0.428
2006 Derat E, Shaik S. An efficient proton-coupled electron-transfer process during oxidation of ferulic acid by horseradish peroxidase: coming full cycle. Journal of the American Chemical Society. 128: 13940-9. PMID 17044722 DOI: 10.1021/Ja065058D  0.657
2006 Derat E, Kumar D, Neumann R, Shaik S. Catalysts for monooxygenations made from polyoxometalate: an iron(V)-oxo derivative of the Lindqvist anion. Inorganic Chemistry. 45: 8655-63. PMID 17029376 DOI: 10.1021/Ic0610435  0.642
2006 Zheng J, Wang D, Thiel W, Shaik S. QM/MM study of mechanisms for compound I formation in the catalytic cycle of cytochrome P450cam. Journal of the American Chemical Society. 128: 13204-15. PMID 17017800 DOI: 10.1021/Ja063439L  0.404
2006 Cohen S, Kozuch S, Hazan C, Shaik S. Does substrate oxidation determine the regioselectivity of cyclohexene and propene oxidation by cytochrome p450? Journal of the American Chemical Society. 128: 11028-9. PMID 16925412 DOI: 10.1021/Ja063269C  0.796
2006 Song L, Wu W, Hiberty PC, Shaik S. Identity SN2 reactions X- + CH3X --> XCH3 + X- (X=F, Cl, Br, and I) in vacuum and in aqueous solution: a valence bond study. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 7458-66. PMID 16874822 DOI: 10.1002/Chem.200600372  0.438
2006 De Visser SP, Kumar D, Danovich M, Nevo N, Danovich D, Sharma PK, Wu W, Shaik S. Ferromagnetic bonding: High spin copper clusters (n+1Cu n; n = 2-14) devoid of electron pairs but possessing strong bonding Journal of Physical Chemistry A. 110: 8510-8518. PMID 16821835 DOI: 10.1021/Jp055125A  0.756
2006 Hirao H, Kumar D, Que L, Shaik S. Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes. Journal of the American Chemical Society. 128: 8590-606. PMID 16802826 DOI: 10.1021/Ja061609O  0.583
2006 Derat E, Shaik S. 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. Journal of the American Chemical Society. 128: 8185-98. PMID 16787083 DOI: 10.1021/Ja0600734  0.655
2006 Derat E, Shaik S. The Poulos-Kraut mechanism of Compound I formation in horseradish peroxidase: a QM/MM study. The Journal of Physical Chemistry. B. 110: 10526-33. PMID 16722763 DOI: 10.1021/Jp055412E  0.681
2006 Hirao H, Shaik S, Kozlowski PM. Theoretical analysis of the structural and electronic properties of metalloporphyrin pi-cation radicals. The Journal of Physical Chemistry. A. 110: 6091-9. PMID 16671680 DOI: 10.1021/Jp0558066  0.368
2006 Altun A, Guallar V, Friesner RA, Shaik S, Thiel W. The effect of heme environment on the hydrogen abstraction reaction of camphor in P450cam catalysis: a QM/MM study. Journal of the American Chemical Society. 128: 3924-5. PMID 16551096 DOI: 10.1021/Ja058196W  0.363
2006 Kozuch S, Shaik S. A combined kinetic-quantum mechanical model for assessment of catalytic cycles: application to cross-coupling and Heck reactions. Journal of the American Chemical Society. 128: 3355-65. PMID 16522117 DOI: 10.1021/Ja0559146  0.632
2006 Hiberty PC, Megret C, Song L, Wu W, Shaik S. Barriers of hydrogen abstraction vs halogen exchange: an experimental manifestation of charge-shift bonding. Journal of the American Chemical Society. 128: 2836-43. PMID 16506761 DOI: 10.1021/Ja053130M  0.449
2006 Li J, Shaik S, Schlegel HB. A single transition state serves two mechanisms. The branching ratio for CH2O*- + CH3Cl on improved potential energy surfaces. The Journal of Physical Chemistry. A. 110: 2801-6. PMID 16494392 DOI: 10.1021/Jp0563336  0.352
2006 Cohen S, Kumar D, Shaik S. In silico design of a mutant of cytochrome P450 containing selenocysteine. Journal of the American Chemical Society. 128: 2649-53. PMID 16492051 DOI: 10.1021/Ja056586C  0.459
2006 Derat E, Kumar D, Hirao H, Shaik S. Gauging the relative oxidative powers of compound I, ferric-hydroperoxide, and the ferric-hydrogen peroxide species of cytochrome P450 toward C-H hydroxylation of a radical clock substrate. Journal of the American Chemical Society. 128: 473-84. PMID 16402834 DOI: 10.1021/Ja056328F  0.664
2006 Li C, Wu W, Kumar D, Shaik S. Kinetic isotope effect is a sensitive probe of spin state reactivity in C-H hydroxylation of N,N-dimethylaniline by cytochrome P450. Journal of the American Chemical Society. 128: 394-5. PMID 16402810 DOI: 10.1021/Ja055987P  0.538
2006 Ahlquist M, Kozuch S, Shaik S, Tanner D, Norrby PO. On the performance of continuum solvation models for the solvation energy of small anions Organometallics. 25: 45-47. DOI: 10.1021/Om0508278  0.603
2006 Alikhani ME, Shaik S. A topological study of the ferromagnetic "no-pair bonding" in maximum-spin lithium clusters: N+1Li n (n=2-6) Theoretical Chemistry Accounts. 116: 390-397. DOI: 10.1007/S00214-006-0081-9  0.385
2005 Kumar D, Hirao H, De Visser SP, Zheng J, Wang D, Thiel W, Shaik S. New features in the catalytic cycle of cytochrome P450 during the formation of Compound I from Compound 0 Journal of Physical Chemistry B. 109: 19946-19951. PMID 16853579 DOI: 10.1021/Jp054754H  0.605
2005 Kumar D, Derat E, Khenkin AM, Neumann R, Shaik S. 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. Journal of the American Chemical Society. 127: 17712-8. PMID 16351100 DOI: 10.1021/Ja0542340  0.668
2005 Derat E, Cohen S, Shaik S, Altun A, Thiel W. Principal active species of horseradish peroxidase, compound I: a hybrid quantum mechanical/molecular mechanical study. Journal of the American Chemical Society. 127: 13611-21. PMID 16190726 DOI: 10.1021/Ja0534046  0.698
2005 Hirao H, Kumar D, Thiel W, Shaik S. Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450. Journal of the American Chemical Society. 127: 13007-18. PMID 16159296 DOI: 10.1021/Ja053847+  0.419
2005 Shaik S, Danovich D, Silvi B, Lauvergnat DL, Hiberty PC. Charge-shift bonding--a class of electron-pair bonds that emerges from valence bond theory and is supported by the electron localization function approach. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 6358-71. PMID 16086335 DOI: 10.1002/Chem.200500265  0.627
2005 Shaik S, Kumar D, de Visser SP, Altun A, Thiel W. Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes. Chemical Reviews. 105: 2279-328. PMID 15941215 DOI: 10.1021/Cr030722J  0.531
2005 Kumar D, De Visser SP, Shaik S. Theory favors a stepwise mechanism of porphyrin degradation by a ferric hydroperoxide model of the active species of heme oxygenase Journal of the American Chemical Society. 127: 8204-8213. PMID 15926850 DOI: 10.1021/Ja0446956  0.581
2005 Kumar D, Hirao H, Que L, Shaik S. Theoretical investigation of C--H hydroxylation by (N4Py)Fe(IV)=O(2+): an oxidant more powerful than P450? Journal of the American Chemical Society. 127: 8026-7. PMID 15926822 DOI: 10.1021/Ja0512428  0.592
2005 Kumar D, de Visser SP, Sharma PK, Hirao H, Shaik S. Sulfoxidation mechanisms catalyzed by cytochrome P450 and horseradish peroxidase models: spin selection induced by the ligand. Biochemistry. 44: 8148-58. PMID 15924434 DOI: 10.1021/Bi050348C  0.701
2005 Kumar D, de Visser SP, Shaik S. Multistate reactivity in styrene epoxidation by compound I of cytochrome p450: mechanisms of products and side products formation. Chemistry (Weinheim An Der Bergstrasse, Germany). 11: 2825-35. PMID 15744771 DOI: 10.1002/Chem.200401044  0.585
2005 Kumar D, de Visser SP, Sharma PK, Derat E, Shaik S. The intrinsic axial ligand effect on propene oxidation by horseradish peroxidase versus cytochrome P450 enzymes. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 10: 181-9. PMID 15723206 DOI: 10.1007/S00775-004-0622-4  0.779
2005 Wu W, Shaik S, Saunders WH. Valence bond calculations on the transition state for the E2 reaction of fluoride ion with ethyl fluoride - Implications for the More O'Ferrall - Jencks diagram Canadian Journal of Chemistry. 83: 1649-1653. DOI: 10.1139/V05-161  0.358
2005 Kozuch S, Leifels T, Meyer D, Sbaragli L, Shaik S, Woggon WD. New synthetic models of cytochrome P450: How different are they from the natural species? Synlett. 675-684. DOI: 10.1055/S-2005-863724  0.65
2005 Kozuch S, Amatore C, Jutand A, Shaik S. What makes for a good catalytic cycle? a theoretical study of the role of an anionic palladium(0) complex in the cross-coupling of an aryl halide with an anionic nucleophile Organometallics. 24: 2319-2330. DOI: 10.1021/Om050160P  0.612
2005 Hiberty PC, Shaik S. Some answers to frequently asked questions about the distortive tendencies of π-electronic system Theoretical Chemistry Accounts. 114: 169-181. DOI: 10.1007/S00214-005-0658-8  0.366
2005 Shaik S, De Visser SP. Computational approaches to cytochrome P450 function Cytochrome P450: Structure, Mechanism, and Biochemistry: Third Edition. 45-85. DOI: 10.1007/0-387-27447-2_2  0.444
2004 de Visser SP, Kumar D, Neumann R, Shaik S. Computer-generated high-valent iron--oxo and manganese--oxo species with polyoxometalate ligands: how do they compare with the iron--oxo active species of heme enzymes? Angewandte Chemie (International Ed. in English). 43: 5661-5. PMID 15495193 DOI: 10.1002/Anie.200453867  0.512
2004 Su P, Song L, Wu W, Hiberty PC, Shaik S. Valence bond calculations of hydrogen transfer reactions: a general predictive pattern derived from theory. Journal of the American Chemical Society. 126: 13539-49. PMID 15479111 DOI: 10.1021/Ja048105F  0.74
2004 Shaik S, de Visser SP, Kumar D. External electric field will control the selectivity of enzymatic-like bond activations. Journal of the American Chemical Society. 126: 11746-9. PMID 15366922 DOI: 10.1021/Ja047432K  0.568
2004 Shaik S, de Visser SP, Kumar D. One oxidant, many pathways: a theoretical perspective of monooxygenation mechanisms by cytochrome P450 enzymes. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 9: 661-8. PMID 15365903 DOI: 10.1007/S00775-004-0576-6  0.567
2004 Meunier B, de Visser SP, Shaik S. Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes. Chemical Reviews. 104: 3947-80. PMID 15352783 DOI: 10.1021/Cr020443G  0.555
2004 de Visser SP, Kumar D, Cohen S, Shacham R, Shaik S. A predictive pattern of computed barriers for C-h hydroxylation by compound I of cytochrome p450. Journal of the American Chemical Society. 126: 8362-3. PMID 15237977 DOI: 10.1021/Ja048528H  0.621
2004 de Visser SP, Kumar D, Shaik S. How do aldehyde side products occur during alkene epoxidation by cytochrome P450? Theory reveals a state-specific multi-state scenario where the high-spin component leads to all side products. Journal of Inorganic Biochemistry. 98: 1183-93. PMID 15219984 DOI: 10.1016/J.Jinorgbio.2004.01.015  0.582
2004 Kozuch S, Shaik S, Jutand A, Amatore C. Active anionic zero-valent palladium catalysts: characterization by density functional calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 3072-80. PMID 15214091 DOI: 10.1002/Chem.200306056  0.618
2004 Luo Y, Song L, Wu W, Danovich D, Shaik S. The ground and excited states of polyenyl radicals C2n-1H2n + 1 (n = 2-13): a valence bond study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 515-28. PMID 15139226 DOI: 10.1002/Cphc.200300935  0.633
2004 Kumar D, De Visser SP, Shaik S. Oxygen Economy of Cytochrome P450: What is the Origin of the Mixed Functionality as a Dehydrogenase-Oxidase Enzyme Compared with its Normal Function? Journal of the American Chemical Society. 126: 5072-5073. PMID 15099082 DOI: 10.1021/Ja0318737  0.556
2004 Schöneboom JC, Cohen S, Lin H, Shaik S, Thiel W. Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism. Journal of the American Chemical Society. 126: 4017-34. PMID 15038756 DOI: 10.1021/Ja039847W  0.549
2004 Sharma PK, Kevorkiants R, de Visser SP, Kumar D, Shaik S. Porphyrin traps its terminator! Concerted and stepwise porphyrin degradation mechanisms induced by heme-oxygenase and cytochrome p450. Angewandte Chemie (International Ed. in English). 43: 1129-32. PMID 14983454 DOI: 10.1002/Anie.200352943  0.641
2004 Kumar D, de Visser SP, Sharma PK, Cohen S, Shaik S. Radical clock substrates, their C-H hydroxylation mechanism by cytochrome P450, and other reactivity patterns: what does theory reveal about the clocks' behavior? Journal of the American Chemical Society. 126: 1907-20. PMID 14871124 DOI: 10.1021/Ja039439S  0.726
2004 Song L, Wu W, Zhang Q, Shaik S. A practical valence bond method: a configuration interaction method approach with perturbation theoretic facility. Journal of Computational Chemistry. 25: 472-8. PMID 14735567 DOI: 10.1002/Jcc.10382  0.766
2004 Hiberty PC, Shaik S. The Distortive Tendencies of π Electronic Systems, Their Relationship to Isoelectronic σ Bonded Analogues, and Observables: A Description Free of the Classical Paradoxes Cheminform. 35. DOI: 10.1039/B310496F  0.399
2004 Song L, Wu W, Zhang Q, Shaik S. VBPCM:  A Valence Bond Method that Incorporates a Polarizable Continuum Model The Journal of Physical Chemistry A. 108: 6017-6024. DOI: 10.1021/Jp049467C  0.428
2004 Lin H, Schöneboom JC, Cohen S, Shaik S, Thiel W. QM/MM Study of the Product−Enzyme Complex in P450camCatalysis The Journal of Physical Chemistry B. 108: 10083-10088. DOI: 10.1021/Jp0493632  0.495
2004 Li J, Li X, Shaik S, Schlegel HB. Single transition state serves two mechanisms. Ab initio classical trajectory calculations of the substitution-electron transfer branching ratio in CH 2O .- + CH 3Cl Journal of Physical Chemistry A. 108: 8526-8532. DOI: 10.1021/Jp046827N  0.368
2004 Amatore C, Jutand A, Lemaître F, Ricard JL, Kozuch S, Shaik S. Formation of anionic palladium(0) complexes ligated by the trifluoroacetate ion and their reactivity in oxidative addition Journal of Organometallic Chemistry. 689: 3728-3734. DOI: 10.1016/J.Jorganchem.2004.05.012  0.594
2004 Shaik S, Cohen S, de Visser SP, Sharma PK, Kumar D, Kozuch S, Ogliaro F, Danovich D. The “Rebound Controversy”: An Overview and Theoretical Modeling of the Rebound Step in C—H Hydroxylation by Cytochrome P450 Cheminform. 35. DOI: 10.1002/Ejic.200300448  0.809
2004 Shaik S, Cohen S, de Visser S, Sharma P, Kumar D, Kozuch S, Ogliaro F, Danovich D. The“Rebound Controversy”: An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450 European Journal of Inorganic Chemistry. 2004: 207-226. DOI: 10.1002/ejic.200300448  0.784
2004 Luo Y, Song L, Wu W, Danovich D, Shaik S. The ground and excited states of polyenyl radicals C2n-1,H 2n+1 (n = 2-13): A valence bond study Chemphyschem. 5: 515-528. DOI: 10.1002/cphc.200300935  0.537
2004 Danovich D, Ogliaro F, Karni M, Apeloig Y, Cooper DL, Shaik S. Silynes (RC≡SiR′) and Disilynes (RSi≡SiR′): Why Are Less Bonds Worth Energetically More? Angewandte Chemie. 116: 143-143. DOI: 10.1002/1521-3757(20011105)113:21<4146::Aid-Ange4146>3.0.Co;2-N  0.579
2003 de Visser SP, Shaik S, Sharma PK, Kumar D, Thiel W. Active species of horseradish peroxidase (HRP) and cytochrome P450: two electronic chameleons. Journal of the American Chemical Society. 125: 15779-88. PMID 14677968 DOI: 10.1021/Ja0380906  0.671
2003 Kumar D, De Visser SP, Shaik S. How Does Product Isotope Effect Prove the Operation of a Two-State "Rebound" Mechanism in C-H Hydroxylation by Cytochrome P450? Journal of the American Chemical Society. 125: 13024-13025. PMID 14570465 DOI: 10.1021/Ja036906X  0.601
2003 Hoffmann R, Shaik S, Hiberty PC. A conversation on VB vs MO theory: a never-ending rivalry? Accounts of Chemical Research. 36: 750-6. PMID 14567708 DOI: 10.1021/Ar030162A  0.448
2003 Ben-Daniel R, de Visser SP, Shaik S, Neumann R. Electrophilic aromatic chlorination and haloperoxidation of chloride catalyzed by polyfluorinated alcohols: a new manifestation of template catalysis. Journal of the American Chemical Society. 125: 12116-7. PMID 14518997 DOI: 10.1021/Ja0364524  0.53
2003 Song L, Wu W, Hiberty PC, Danovich D, Shaik S. An accurate barrier for the hydrogen exchange reaction from valence bond theory: is this theory coming of age? Chemistry (Weinheim An Der Bergstrasse, Germany). 9: 4540-7. PMID 14502640 DOI: 10.1002/Chem.200305093  0.652
2003 Sharma PK, De Visser SP, Shaik S. Can a single oxidant with two spin states masquerade as two different oxidants? A study of the sulfoxidation mechanism by cytochrome p450. Journal of the American Chemical Society. 125: 8698-9. PMID 12862444 DOI: 10.1021/Ja035135U  0.678
2003 de Visser SP, Shaik S. A proton-shuttle mechanism mediated by the porphyrin in benzene hydroxylation by cytochrome p450 enzymes. Journal of the American Chemical Society. 125: 7413-24. PMID 12797816 DOI: 10.1021/Ja034142F  0.636
2003 de Visser SP, Kaneti J, Neumann R, Shaik S. Fluorinated alcohols enable olefin epoxidation by H2O2: template catalysis. The Journal of Organic Chemistry. 68: 2903-12. PMID 12662068 DOI: 10.1021/Jo034087T  0.535
2003 Sharma PK, De Visser SP, Ogliaro F, Shaik S. Is the ruthenium analogue of compound I of cytochrome P450 an efficient oxidant? A theoretical investigation of the methane hydroxylation reaction Journal of the American Chemical Society. 125: 2291-2300. PMID 12590559 DOI: 10.1021/Ja0282487  0.815
2003 De Visser SP, Danovich D, Shaik S. Ferromagnetic bonding in high-spin alkali-metal clusters. How does sodium compare to lithium? Physical Chemistry Chemical Physics. 5: 158-164. DOI: 10.1039/B207155J  0.667
2003 De Visser SP, Kaneti J, Neumann R, Shaik S. Fluorinated alcohols enable olefin epoxidation by H2O2: Template catalysis Journal of Organic Chemistry. 68: 2903-2912. DOI: 10.1021/jo034087t  0.414
2003 Ben-Daniel R, De Visser SP, Shaik S, Neumann R. Electrophilic aromatic chlorination and haloperoxidation of chloride catalyzed by polyfluorinated alcohols: A new manifestation of template catalysis Journal of the American Chemical Society. 125: 12116-12117. DOI: 10.1021/ja0364524  0.42
2003 Shurki A, Hiberty PC, Dijkstra F, Shaik S. Aromaticity and antiaromaticity: What role do ionic configurations play in delocalization and induction of magnetic properties? Journal of Physical Organic Chemistry. 16: 731-745. DOI: 10.1002/Poc.658  0.349
2003 Shaik S, Hiberty PC. Myth and reality in the attitude toward valence-bond (VB) theory: Are its 'failures' real? Helvetica Chimica Acta. 86: 1063-1084. DOI: 10.1002/Hlca.200390094  0.304
2003 de Visser S, Filatov M, Schreiner P, Shaik S. A REKS Assessment of the Face-Diagonal Bond in 1,3-Didehydrocubane and a Comparison with Benzyne Biradicals European Journal of Organic Chemistry. 2003: 4199-4204. DOI: 10.1002/Ejoc.200300201  0.588
2003 Sharma PK, Shaik S. Web Site: Science: Viewing La Vega Angewandte Chemie International Edition. 42: 968-968. DOI: 10.1002/Anie.200390278  0.459
2003 Sharma PK, Shaik S. Web Site: Wissenschaft: Viva La Vega Angewandte Chemie. 115: 998-998. DOI: 10.1002/Ange.200390253  0.455
2002 De Visser SP, Ogliaro F, Sharma PK, Shaik S. Hydrogen bonding modulates the selectivity of enzymatic oxidation by P450: Chameleon oxidant behavior by compound I Angewandte Chemie - International Edition. 41: 1947-1951. PMID 19750642 DOI: 10.1002/1521-3773(20020603)41:11<1947::Aid-Anie1947>3.0.Co;2-W  0.786
2002 Shaik S, De Visser SP, Ogliaro F, Schwarz H, Schröder D. Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory Current Opinion in Chemical Biology. 6: 556-567. PMID 12413538 DOI: 10.1016/S1367-5931(02)00363-0  0.768
2002 De Visser SP, Ogliaro F, Sharma PK, Shaik S. What factors affect the regioselectivity of oxidation by cytochrome P450? A DFT study of allylic hydroxylation and double bond epoxidation in a model reaction Journal of the American Chemical Society. 124: 11809-11826. PMID 12296749 DOI: 10.1021/Ja026872D  0.811
2002 Ogliaro F, De Visser SP, Shaik S. The 'push' effect of the thiolate ligand in cytochrome P450: A theoretical gauging Journal of Inorganic Biochemistry. 91: 554-567. PMID 12237222 DOI: 10.1016/S0162-0134(02)00437-3  0.773
2002 Schöneboom JC, Lin H, Reuter N, Thiel W, Cohen S, Ogliaro F, Shaik S. The elusive oxidant species of cytochrome P450 enzymes: Characterization by combined quantum mechanical/molecular mechanical (QM/MM) calculations Journal of the American Chemical Society. 124: 8142-8151. PMID 12095360 DOI: 10.1021/Ja026279W  0.756
2002 Ogliaro F, De Visser SP, Cohen S, Sharma PK, Shaik S. 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 Journal of the American Chemical Society. 124: 2806-2817. PMID 11890833 DOI: 10.1021/Ja0171963  0.813
2002 Cremer D, Filatov M, Polo V, Kraka E, Shaik S. Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory International Journal of Molecular Sciences. 3: 604-638. DOI: 10.3390/I3060604  0.516
2002 Song L, Wu W, Dong K, Hiberty PC, Shaik S. Valence bond modeling of barriers in the nonidentity hydrogen abstraction reactions, X′· + H-X → X′-H + X· (X′ ≠ X = CH3, SiH3, GeH3, SnH3, PbH3) Journal of Physical Chemistry A. 106: 11361-11370. DOI: 10.1021/Jp026438Y  0.445
2002 Shaik S, De Visser SP, Wu W, Song L, Hiberty PC. Reply to comment on "identity hydrogen abstraction reactions, X• + H-X′ → X-H + X′• (X = X′ = CH3, SiH3, GeH3, SnH3, PbH3): A valence bond modeling" Journal of Physical Chemistry A. 106: 5043-5045. DOI: 10.1021/Jp015589I  0.537
2002 De Visser SP, Danovich D, Wu W, Shaik S. Ferromagnetic bonding: Properties of high-spin lithium clusters n+1Lin (n = 2-12) devoid of electron pairs Journal of Physical Chemistry A. 106: 4961-4969. DOI: 10.1021/Jp014665E  0.716
2002 Wu W, Song L, Cao Z, Zhang Q, Shaik S. Valence Bond Configuration Interaction:  A Practical ab Initio Valence Bond Method That Incorporates Dynamic Correlation The Journal of Physical Chemistry A. 106: 2721-2726. DOI: 10.1021/Jp0141272  0.449
2002 Hiberty PC, Shaik S. Breathing-orbital valence bond method - A modern valence bond method that includes dynamic correlation Theoretical Chemistry Accounts. 108: 255-272. DOI: 10.1007/S00214-002-0364-8  0.392
2002 de Visser SP, Ogliaro F, Sharma PK, Shaik S. Hydrogen Bonding Modulates the Selectivity of Enzymatic Oxidation by P450: Chameleon Oxidant Behavior by Compound I The research was supported in parts by the Israel Science Foundation (ISF), the German Israeli Binational Foundation (GIF), and by the Ministry of Science, Culture, and Sports. F.O. thanks the European community for a Marie Curie Fellowship. Angewandte Chemie. 114: 2027. DOI: 10.1002/1521-3757(20020603)114:11<2027::Aid-Ange2027>3.0.Co;2-K  0.742
2001 Danovich D, Ogliaro F, Karni M, Apeloig Y, Cooper DL, Shaik S. Silynes (RC≡SiR') and Disilynes (RSi≡SiR'): Why Are Less Bonds Worth Energetically More? Angewandte Chemie (International Ed. in English). 40: 4023-4026. PMID 29712232 DOI: 10.1002/1521-3773(20011105)40:21<4023::AID-ANIE4023>3.0.CO;2-Z  0.737
2001 Ogliaro F, de Visser SP, Groves JT, Shaik S. Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue. Angewandte Chemie (International Ed. in English). 40: 2874-2878. PMID 29711990 DOI: 10.1002/1521-3773(20010803)40:15<2874::Aid-Anie2874>3.0.Co;2-9  0.562
2001 de Visser SP, Ogliaro F, Shaik S. How Does Ethene Inactivate Cytochrome P450 En Route to Its Epoxidation? A Density Functional Study. Angewandte Chemie (International Ed. in English). 40: 2871-2874. PMID 29711977 DOI: 10.1002/1521-3773(20010803)40:15<2871::Aid-Anie2871>3.0.Co;2-R  0.548
2001 Danovich D, Ogliaro F, Karni M, Apeloig Y, Cooper DL, Shaik S. Silynes (RC identical with SiR') and Disilynes (RSi identical with SiR'): Why Are Less Bonds Worth Energetically More? The research is supported by an Israel Science Foundation (ISF) and a Niedersachsen grant (to S.S.), by a U.S.-Israel Binational Science Foundation (BSF) grant (to Y.A.) and by the Minerva Foundation. S.S. and F.O. thank the European Union for a Marie Curie Fellowship (Contract number: MCFI-1999-00145). S.S. and D.D. thank P. C. Hiberty for the helpful advice. Angewandte Chemie (International Ed. in English). 40: 4023-4026. PMID 12404481 DOI: 10.1002/1521-3773(20011105)40:21<4023::AID-ANIE4023>3.0.CO;2-Z  0.716
2001 de Visser SP, Ogliaro F, Shaik S. Stereospecific oxidation by compound I of cytochrome P450 does not proceed in a concerted synchronous manner. Chemical Communications (Cambridge, England). 2322-3. PMID 12240056 DOI: 10.1039/B105571M  0.734
2001 Ogliaro F, de Visser SP, Cohen S, Kaneti J, Shaik S. The experimentally elusive oxidant of cytochrome P450: a theoretical "trapping" defining more closely the "real" species. Chembiochem : a European Journal of Chemical Biology. 2: 848-51. PMID 11948872 DOI: 10.1002/1439-7633(20011105)2:11<848::Aid-Cbic848>3.0.Co;2-0  0.733
2001 De Visser SP, Ogliaro F, Gross Z, Shaik S. What is the difference between the manganese porphyrin and corrole analogues of cytochrome P450's compound I? Chemistry - a European Journal. 7: 4954-4960. PMID 11763464 DOI: 10.1002/1521-3765(20011119)7:22<4954::Aid-Chem4954>3.0.Co;2-U  0.747
2001 Shaik S, Shurki A, Danovich D, Hiberty PC. A different story of pi-delocalization--the distortivity of pi-electrons and its chemical manifestations. Chemical Reviews. 101: 1501-39. PMID 11710231 DOI: 10.1021/Cr990363L  0.545
2001 Ogliaro F, de Visser SP, Groves JT, Shaik S. Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue The research in HU was sponsored by the Binational German Israeli Foundation (GIF) and by the Israeli Ministry of Science, Culture and Sport. Partial support by the US National Science Foundation (CHE-9814301) to J.T.G. is acknowledged. F.O. thanks the EU for a Marie Curie Fellowship. Angewandte Chemie (International Ed. in English). 40: 3503. PMID 11592182 DOI: 10.1002/1521-3773(20011001)40:19<3503::Aid-Anie33333503>3.0.Co;2-O  0.729
2001 Ogliaro F, de Visser SP, Groves JT, Shaik S. Chameleon States: High-Valent Metal-Oxo Species of Cytochrome P450 and Its Ruthenium Analogue The research in HU was sponsored by the Binational German Israeli Foundation (GIF) and by the Israeli Ministry of Science, Culture and Sport. Partial support by the US National Science Foundation (CHE-9814301) to J.T.G. is acknowledged. F.O. thanks the EU for a Marie Curie Fellowship. Angewandte Chemie (International Ed. in English). 40: 2874-2878. PMID 11500894 DOI: 10.1002/1521-3773(20010803)40:15<2874::AID-ANIE2874>3.0.CO;2-9  0.711
2001 de Visser SP, Ogliaro F, Shaik S. How Does Ethene Inactivate Cytochrome P450 En Route to Its Epoxidation? A Density Functional Study The research is supported in part by the ISF and in part by the Ministry of Science, Culture, and Sport. F.O. acknowledges the European Union for a Marie Curie Fellowship. Angewandte Chemie (International Ed. in English). 40: 2871-2874. PMID 11500893 DOI: 10.1002/1521-3773(20010803)40:15<2871::AID-ANIE2871>3.0.CO;2-R  0.702
2001 De Visser SP, Ogliaro F, Harris N, Shaik S. Multi-state epoxidation of ethene by cytochrome P450: A quantum chemical study Journal of the American Chemical Society. 123: 3037-3047. PMID 11457014 DOI: 10.1021/Ja003544+  0.769
2001 Bakken V, Danovich D, Shaik S, Schlegel HB. A single transition state serves two mechanisms: An ab initio classical trajectory study of the electron transfer and substitution mechanisms in reactions of ketyl radical anions with alkyl halides Journal of the American Chemical Society. 123: 130-134. PMID 11273609 DOI: 10.1021/Ja002799K  0.55
2001 Ogliaro F, Cohen S, Filatov M, Harris N, Shaik S. The High-Valent Compound of Cytochrome P450: The Nature of the Fe-S Bond and the Role of the Thiolate Ligand as an Internal Electron Donor This research was sponsored in part by the Israeli Science Foundation (ISF) and the Binational German-Israeli Foundation (GIF). F.O. thanks the EU for a Marie Curie Fellowship. Angewandte Chemie (International Ed. in English). 40: 647. PMID 11241591 DOI: 10.1002/1521-3773(20010216)40:4<647::AID-ANIE6472>3.0.CO;2-J  0.737
2001 Wu W, Luo Y, Song L, Shaik S. VBDFT(s)—a semi-empirical valence bond method: Application to linear polyenes containing oxygen and nitrogen heteroatoms Physical Chemistry Chemical Physics. 3: 5459-5465. DOI: 10.1039/B107505E  0.404
2001 De Visser SP, Filatov M, Shaik S. Myers-Saito and Schmittel cyclization of hepta-1,2,4-triene-6-yne: A theoretical REKS study Physical Chemistry Chemical Physics. 3: 1242-1245. DOI: 10.1039/B009965L  0.656
2001 Shaik S, Wu W, Dong K, Song L, Hiberty PC. Identity Hydrogen Abstraction Reactions, X•+ H−X‘ → X−H + X‘•(X = X‘ = CH3, SiH3, GeH3, SnH3, PbH3):  A Valence Bond Modeling The Journal of Physical Chemistry A. 105: 8226-8235. DOI: 10.1021/Jp011251C  0.469
2001 Shaik S, Shurki A, Danovich D, Hiberty PC. A different story of π-delocalization - The distortivity of π-electrons and its chemical manifestations Chemical Reviews. 101: 1501-1539. DOI: 10.1021/cr990363l  0.506
2001 Ogliaro F, De Visser SP, Groves JT, Shaik S. Chameleon states: High-valent metal-oxo species of cytochrome P450 and its ruthenium analogue Angewandte Chemie - International Edition. 40: 2874-2878. DOI: 10.1002/1521-3773(20010803)40:15<2874::AID-ANIE2874>3.0.CO;2-9  0.718
2001 De Visser SP, Ogliaro F, Shaik S. How does ethene inactivate cytochrome P450 en route to its epoxidation? A density functional study Angewandte Chemie - International Edition. 40: 2871-2874. DOI: 10.1002/1521-3773(20010803)40:15<2871::AID-ANIE2871>3.0.CO;2-R  0.706
2000 Ogliaro F, Cohen S, Filatov M, Harris N, Shaik S. The High-Valent Compound of Cytochrome P450: The Nature of the Fe-S Bond and the Role of the Thiolate Ligand as an Internal Electron Donor. Angewandte Chemie (International Ed. in English). 39: 3851-3855. PMID 29711670 DOI: 10.1002/1521-3773(20001103)39:21<3851::Aid-Anie3851>3.0.Co;2-9  0.625
2000 Harris N, Cohen S, Filatov M, Ogliaro F, Shaik S. Two-State Reactivity in the Rebound Step of Alkane Hydroxylation by Cytochrome P-450: Origins of Free Radicals with Finite Lifetimes This research was sponsored by the Israeli Science Foundation (ISF) and, in part, by the German Israeli Foundation (GIF), and the VW Stiftung. S.S. thanks the Humboldt Foundation for a Senior Research Award. F.O. thanks the EU for a Marie Curie Fellowship. Angewandte Chemie (International Ed. in English). 39: 2003-2007. PMID 10941011 DOI: 10.1002/1521-3773(20000602)39:11<2003::Aid-Anie2003>3.0.Co;2-M  0.735
2000 Galbraith JM, Blank E, Shaik S, Hiberty PC. pi bonding in second and third row molecules: testing the strength of Linus's blanket Chemistry (Weinheim An Der Bergstrasse, Germany). 6: 2425-34. PMID 10939744 DOI: 10.1002/1521-3765(20000703)6:13<2425::Aid-Chem2425>3.0.Co;2-0  0.673
2000 Schröder D, Shaik S, Schwarz H. Two-state reactivity as a new concept in organometallic chemistry. Accounts of Chemical Research. 33: 139-45. PMID 10727203 DOI: 10.1021/Ar990028J  0.327
2000 De Visser SP, Filatov M, Shaik S. REKS calculations on ortho-, meta- and para-benzyne Physical Chemistry Chemical Physics. 2: 5046-5048. DOI: 10.1039/B006786P  0.66
2000 Galbraith JM, Shurki A, Shaik S. A Valence Bond Study of the Bonding in First Row Transition Metal Hydride Cations:  What Energetic Role Does Covalency Play?† The Journal of Physical Chemistry A. 104: 1262-1270. DOI: 10.1021/Jp9924878  0.668
2000 Filatov M, Reckien W, Peyerimhoff SD, Shaik S. What Are the Reasons for the Kinetic Stability of a Mixture of H2and O2? The Journal of Physical Chemistry A. 104: 12014-12020. DOI: 10.1021/Jp0032208  0.609
2000 de Visser SP, Alpert Y, Danovich D, Shaik S. “No-Pair Bonding” in High-Spin Lithium Clusters: n+1Lin(n= 2−6) The Journal of Physical Chemistry A. 104: 11223-11231. DOI: 10.1021/Jp002723A  0.578
2000 Wu W, Danovich D, Shurki A, Shaik S. Using Valence Bond Theory to Understand Electronic Excited States:  Application to the Hidden Excited State (21Ag) of C2nH2n+2(n= 2−14) Polyenes The Journal of Physical Chemistry A. 104: 8744-8758. DOI: 10.1021/Jp000847H  0.614
2000 Woeller M, Grimme S, Peyerimhoff SD, Danovich D, Filatov M, Shaik S. A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State The Journal of Physical Chemistry A. 104: 5366-5373. DOI: 10.1021/Jp0003398  0.715
2000 Filatov M, Shaik S. Diradicaloids:  Description by the Spin-Restricted, Ensemble-Referenced Kohn−Sham Density Functional Method The Journal of Physical Chemistry A. 104: 6628-6636. DOI: 10.1021/Jp0002289  0.323
2000 Ogliaro F, Harris N, Cohen S, Filatov M, De Visser SP, Shaik S. A model 'rebound' mechanism of hydroxylation by cytochrome P450: Stepwise and effectively concerted pathways, and their reactivity patterns Journal of the American Chemical Society. 122: 8977-8989. DOI: 10.1021/Ja991878X  0.81
2000 Ogliaro F, Cohen S, De Visser SP, Shaik S. Medium polarization and hydrogen bonding effects on compound I of cytochrome P450: What kind of a radical is it really? [15] Journal of the American Chemical Society. 122: 12892-12893. DOI: 10.1021/Ja005619F  0.776
2000 Harris N, Wei W, Saunders WH, Shaik S. Origins of nonperfect synchronization in the lowest-energy path of identity proton transfer reactions leading to delocalized anions a vbscf study Journal of the American Chemical Society. 122: 6754-6758. DOI: 10.1021/Ja001032P  0.346
2000 Schröder D, Trage C, Schwarz H, Danovich D, Shaik S. Inner-sphere electron transfer in metal-cation chemistry International Journal of Mass Spectrometry. 200: 163-173. DOI: 10.1016/S1387-3806(00)00349-3  0.589
2000 Filatov M, Shaik S, Woeller M, Grimme S, Peyerimhoff S. Locked alkenes with a short triplet state lifetime Chemical Physics Letters. 316: 135-140. DOI: 10.1016/S0009-2614(99)00965-3  0.566
2000 Filatov M, Shaik S. Artificial symmetry breaking in radicals is avoided by the use of the Ensemble-Referenced Kohn–Sham (REKS) method Chemical Physics Letters. 332: 409-419. DOI: 10.1016/S0009-2614(00)01257-4  0.542
2000 Harvey JN, Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Computational prediction of the ISC rate for triplet norbornene Chemical Physics Letters. 322: 358-362. DOI: 10.1016/S0009-2614(00)00442-5  0.576
2000 Ogliaro F, Cohen S, Filatov M, Harris N, Shaik S. The high-valent compound of cytochrome P450: The nature of the Fe-S bond and the role of the thiolate ligand as an internal electron donor Angewandte Chemie - International Edition. 39: 3851-3855. DOI: 10.1002/1521-3773(20001103)39:21<3851::AID-ANIE3851>3.0.CO;2-9  0.707
2000 Harris N, Cohen S, Filatov M, Ogliaro F, Shaik S. Zwei Reaktionswege beim „Wiederanbindungs”-Mechanismus der Alkanhydroxylierung durch Cytochrom P450: Entstehung freier Radikale mit begrenzter Lebensdauer Angewandte Chemie. 112: 2070-2074. DOI: 10.1002/1521-3757(20000602)112:11<2070::Aid-Ange2070>3.0.Co;2-U  0.74
2000 Ogliaro F, Filatov M, Shaik S. Alkane Hydroxylation by Cytochrome P450: Is Kinetic Isotope Effect a Reliable Probe of Transition State Structure? European Journal of Inorganic Chemistry. 2000: 2455-2458. DOI: 10.1002/1099-0682(200012)2000:12<2455::Aid-Ejic2455>3.0.Co;2-4  0.766
1999 Shaik S, Shurki A. Valence Bond Diagrams and Chemical Reactivity. Angewandte Chemie (International Ed. in English). 38: 586-625. PMID 29711541 DOI: 10.1002/(Sici)1521-3773(19990301)38:5<586::Aid-Anie586>3.0.Co;2-T  0.414
1999 Filatov M, Harris N, Shaik S. On the "Rebound" Mechanism of Alkane Hydroxylation by Cytochrome P450: Electronic Structure of the Intermediate and the Electron Transfer Character in the Rebound Step. Angewandte Chemie (International Ed. in English). 38: 3510-3512. PMID 10602224 DOI: 10.1002/(Sici)1521-3773(19991203)38:23<3510::Aid-Anie3510>3.0.Co;2-#  0.593
1999 Filatov M, Shaik S. Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states The Journal of Chemical Physics. 110: 116-125. DOI: 10.1063/1.477941  0.542
1999 Filatov M, Harris N, Shaik S. A theoretical study of electronic factors affecting hydroxylation by model ferryl complexes of cytochrome P-450 and horseradish peroxidase Journal of the Chemical Society-Perkin Transactions 1. 399-410. DOI: 10.1039/A809385G  0.612
1999 Filatov M, Shaik S. Tetramethyleneethane (TME) Diradical:  Experiment and Density Functional Theory Reach an Agreement The Journal of Physical Chemistry A. 103: 8885-8889. DOI: 10.1021/Jp9920489  0.54
1999 Shurki A, Hiberty PC, Shaik S. Charge-Shift Bonding in Group IVB Halides:  A Valence Bond Study of MH3−Cl (M = C, Si, Ge, Sn, Pb) Molecules [J. Am. Chem. Soc.1999,121, 822]. Journal of the American Chemical Society. 121: 9768-9768. DOI: 10.1021/Ja995530D  0.342
1999 Danovich D, Wu W, Shaik S. No-pair bonding in the high, spin 3Σ(u)/+ state of Li2. A valence bond study of its origins Journal of the American Chemical Society. 121: 3165-3174. DOI: 10.1021/Ja982913N  0.657
1999 Shurki A, Hiberty PC, Shaik S. Charge-shift bonding in group IVB halides: A valence bond study of MH3- Cl (M = C, Si, Ge, Sn, Pb) molecules Journal of the American Chemical Society. 121: 822-834. DOI: 10.1021/Ja982218F  0.375
1999 Filatov M, Shaik S. A spin-restricted ensemble-referenced Kohn–Sham method and its application to diradicaloid situations Chemical Physics Letters. 304: 429-437. DOI: 10.1016/S0009-2614(99)00336-X  0.541
1999 Wu W, Shaik S. VB-DFT: a nonempirical hybrid method combining valence bond theory and density functional energies Chemical Physics Letters. 301: 37-42. DOI: 10.1016/S0009-2614(99)00011-1  0.341
1999 Harris N, Shaik S, Schröder D, Schwarz H. Single- and Two-State Reactivity in the Gas-Phase C−H Bond Activation of Norbornane by `Bare' FeO+ Helvetica Chimica Acta. 82: 1784-1797. DOI: 10.1002/(Sici)1522-2675(19991006)82:10<1784::Aid-Hlca1784>3.0.Co;2-M  0.399
1999 Filatov M, Harris N, Shaik S. Über den „Neuanbindungs”-Mechanismus der Alkanhydroxylierung durch Cytochrom P450: elektronische Struktur der Zwischenstufe und Charakter des Elektronentransfers bei der Neuanbindung Angewandte Chemie. 111: 3730-3733. DOI: 10.1002/(Sici)1521-3757(19991203)111:23<3730::Aid-Ange3730>3.0.Co;2-C  0.504
1999 Harris N, Wei W, Saunders WH, Shaik S. Origins of non-perfect synchronization in the lowest energy path of the identity proton transfer reaction of allyl anion + propene: A VBSCF study Journal of Physical Organic Chemistry. 12: 259-262. DOI: 10.1002/(Sici)1099-1395(199903)12:3<259::Aid-Poc153>3.0.Co;2-H  0.317
1998 Zilberg S, Haas Y, Danovich D, Shaik S. The Twin-Excited State as a Probe for the Transition State in Concerted Unimolecular Reactions: The Semibullvalene Rearrangement. Angewandte Chemie (International Ed. in English). 37: 1394-1397. PMID 29710902 DOI: 10.1002/(Sici)1521-3773(19980605)37:10<1394::Aid-Anie1394>3.0.Co;2-J  0.555
1998 Dinnocenzo JP, Merchán M, Roos BO, Shaik S, Zuilhof H. Electronic spectra of phenylcyclopropane and cumene cation radicals: Interplay of experiment and theory Journal of Physical Chemistry A. 102: 8979-8987. DOI: 10.1021/Jp9820673  0.713
1998 Filatov M, Shaik S. Theoretical Investigation of Two-State-Reactivity Pathways of H−H Activation by FeO+:  Addition−Elimination, “Rebound”, and Oxene-Insertion Mechanisms The Journal of Physical Chemistry A. 102: 3835-3846. DOI: 10.1021/Jp980929U  0.387
1998 Danovich D, Marian CM, Neuheuser T, Peyerimhoff SD, Shaik S. Spin−Orbit Coupling Patterns Induced by Twist and Pyramidalization Modes in C2H4:  A Quantitative Study and a Qualitative Analysis The Journal of Physical Chemistry A. 102: 5923-5936. DOI: 10.1021/Jp980391S  0.563
1998 Sastry GN, Shaik S. Mechanistic Crossover Induced by Steric Hindrance:  A Theoretical Study of Electron Transfer and Substitution Mechanisms of Cyanoformaldehyde Anion Radical and Alkyl Halides Journal of the American Chemical Society. 120: 2131-2145. DOI: 10.1021/Ja972746B  0.331
1998 Shurki A, Shaik S. The perfectly resonating state: a chemical model for the transition state Journal of Molecular Structure: Theochem. 424: 37-45. DOI: 10.1016/S0166-1280(97)00223-6  0.355
1998 Wu W, Zhong S, Shaik S. VBDFT(s): a Hückel-type semi-empirical valence bond method scaled to density functional energies. Application to linear polyenes Chemical Physics Letters. 292: 7-14. DOI: 10.1016/S0009-2614(98)00684-8  0.422
1998 Filatov M, Shaik S. Spin-restricted density functional approach to the open-shell problem Chemical Physics Letters. 288: 689-697. DOI: 10.1016/S0009-2614(98)00364-9  0.526
1998 Grimme S, Woeller M, Peyerimhoff SD, Danovich D, Shaik S. Theoretical study of the radiationless decay channels of triplet state norbornene Chemical Physics Letters. 287: 601-607. DOI: 10.1016/S0009-2614(98)00179-1  0.608
1998 Zilberg S, Haas Y, Danovich D, Shaik S. The twin-excited state as a probe for the transition state in concerted unimolecular reactions: The semibullvalene rearrangement Angewandte Chemie - International Edition. 37: 1394-1397. DOI: 10.1002/(SICI)1521-3773(19980605)37:10<1394::AID-ANIE1394>3.0.CO;2-J  0.509
1998 Shaik S, Filatov M, Schröder D, Schwarz H. Electronic Structure Makes a Difference: Cytochrome P-450 Mediated Hydroxylations of Hydrocarbons as a Two-State Reactivity Paradigm Chemistry - a European Journal. 4: 193-199. DOI: 10.1002/(Sici)1521-3765(19980210)4:2<193::Aid-Chem193>3.0.Co;2-Q  0.606
1998 Zilberg S, Haas Y, Danovich D, Shaik S. Der angeregte Zwillingszustand als Sonde für den Übergangszustand in konzertierten unimolekularen Reaktionen: die Semibullvalen-Umlagerung Angewandte Chemie. 110: 1470-1473. DOI: 10.1002/(Sici)1521-3757(19980518)110:10<1470::Aid-Ange1470>3.0.Co;2-E  0.496
1997 Eberson L, González-Luque R, Merchán M, Radner F, Roos BO, Shaik S. Radical cations of non-alternant systems as probes of the Shaik-Pross VB configuration mixing model Journal of the Chemical Society. Perkin Transactions 2. 463-472. DOI: 10.1039/A606702F  0.381
1997 Shaik S, Danovich D, Sastry GN, Ayala PY, Schlegel HB. Dissociative Electron Transfer, Substitution, and Borderline Mechanisms in Reactions of Ketyl Radical Anions. Differences and Difficulties in Their Reaction Paths Journal of the American Chemical Society. 119: 9237-9245. DOI: 10.1021/Ja971105D  0.677
1997 Danovich D, Shaik S. Spin-orbit coupling in the oxidative activation of H-H by FeO+. Selection rules and reactivity effects Journal of the American Chemical Society. 119: 1773-1786. DOI: 10.1021/Ja963033G  0.605
1997 Shaik S, Shurki A, Danovich D, Hiberty PC. A Different Story Of Benzene Journal of Molecular Structure-Theochem. 155-167. DOI: 10.1016/S0166-1280(96)04934-2  0.538
1997 Harvey JN, Schröder D, Koch W, Danovich D, Shaik S, Schwarz H. Electron-transfer reactivity in the activation of organic fluorides by bare metal monocations Chemical Physics Letters. 278: 391-397. DOI: 10.1016/S0009-2614(97)01112-3  0.493
1997 Harvey JN, Schröder D, Koch W, Danovich D, Shaik S, Schwarz H. Electron-transfer reactivity in the activation of organic fluorides by bare metal monocations Chemical Physics Letters. 273: 164-170. DOI: 10.1016/S0009-2614(97)00560-5  0.621
1996 Zuilhof H, Dinnocenzo JP, Reddy AC, Shaik S. Comparative study of ethane and propane cation radicals by B3LYP density functional and high-level ab initio methods Journal of Physical Chemistry. 100: 15774-15784. DOI: 10.1021/Jp961092A  0.739
1996 Lauvergnat D, Hiberty PC, Danovich D, Shaik S. Comparison of C−Cl and Si−Cl Bonds. A Valence Bond Study The Journal of Physical Chemistry. 100: 5715-5720. DOI: 10.1021/Jp960145L  0.386
1996 Sastry GN, Shaik S. Structured Electron Transfer Transition State. Valence Bond Configuration Mixing Analysis and ab Initio Calculations of the Reactions of Formaldehyde Radical Anion with Methyl Chloride The Journal of Physical Chemistry. 100: 12241-12252. DOI: 10.1021/Jp952827Z  0.57
1996 Shaik S, Shurki A, Danovich D, Hiberty PC. Origins of the Exalted b2uFrequency in the First Excited State of Benzene Journal of the American Chemical Society. 118: 666-671. DOI: 10.1021/Ja952376W  0.593
1996 Sastry GN, Danovich D, Shaik S. Towards the Definition of the Maximum Allowable Tightness of an Electron Transfer Transition State in the Reactions of Radical Anions and Alkyl Halides Angewandte Chemie International Edition in English. 35: 1098-1100. DOI: 10.1002/Anie.199610981  0.683
1996 Sastry GN, Danovich D, Shaik S. Zu einer Definition der maximal zulässigen Annäherung von Radikalanion und Alkylhalogenid im Übergangszustand der Elektronentransferreaktion Angewandte Chemie. 108: 1208-1211. DOI: 10.1002/Ange.19961081025  0.625
1995 Reddy AC, Sastry GN, Shaik S. Electron transfer mechanisms: a mechanistic changeover induced by an intramolecular spacer in a model reaction of the NH3/C2H4˙+ pair Journal of the Chemical Society-Perkin Transactions 1. 1717-1719. DOI: 10.1039/P29950001717  0.62
1995 Reddy AC, Danovich D, Loffe A, Shaik S. Electron transfer mechanistic manifold and variable transition state character. A theoretical investigation of model electron transfer processes between nucleophiles and ethane cation radical Journal of the Chemical Society-Perkin Transactions 1. 1525-1539. DOI: 10.1039/P29950001525  0.677
1995 Hiberty PC, Humbel S, Danovich D, Shaik S. What Is Physically Wrong with the Description of Odd-Electron Bonding by Hartree-Fock Theory? A Simple Nonempirical Remedy Journal of the American Chemical Society. 117: 9003-9011. DOI: 10.1021/Ja00140A017  0.735
1995 Hiberty PC, Danovich D, Shurki A, Shaik S. Why Does Benzene Possess a D6h Symmetry? A Quasiclassical State Approach for Probing .pi.-Bonding and Delocalization Energies Journal of the American Chemical Society. 117: 7760-7768. DOI: 10.1021/Ja00134A022  0.597
1995 Sastry GN, Shaik S. Stereochemistry and Regiochemistry in Model Electron Transfer and Substitution Reactions of a Radical Anion with an Alkyl Halide Journal of the American Chemical Society. 117: 3290-3291. DOI: 10.1021/Ja00116A041  0.542
1995 Shaik S, Reddy AC, Ioffe A, Dinnocenzo JP, Danovich D, Cho JK. Reactivity Paradigms: Transition State Structure, Mechanisms of Barrier Formation, and Stereospecificity of Nucleophilic Substitutions on .sigma.-Cation Radicals Journal of the American Chemical Society. 117: 3205-3222. DOI: 10.1021/Ja00116A025  0.762
1995 Zilberg S, Haas Y, Shaik S. Electronic Spectrum of Anthracene: An ab-Initio Molecular Orbital Calculation Combined with a Valence Bond Interpretation The Journal of Physical Chemistry. 99: 16558-16565. DOI: 10.1021/J100045A012  0.337
1995 Shaik S, Hiberty PC. Valence Bond Mixing and Curve Crossing Diagrams in Chemical Reactivity and Bonding Advances in Quantum Chemistry. 26: 99-163. DOI: 10.1016/S0065-3276(08)60112-4  0.389
1995 Danovich D, Hrušák J, Shaik S. Ab initio calculations for small iodo clusters. Good performance of relativistic effective core potentials Chemical Physics Letters. 233: 249-256. DOI: 10.1016/0009-2614(94)01451-Z  0.587
1995 Shaik S, Danovich D, Fiedler A, Schröder D, Schwarz H. Two-State Reactivity in Organometallic Gas-Phase Ion Chemistry Helvetica Chimica Acta. 78: 1393-1407. DOI: 10.1002/Hlca.19950780602  0.608
1995 Sastry GN, Reddy AC, Shaik S. Electron Transfer and Polar Reactions of Cyclizable Anion Radicals: Structural Consequences of Orbital Selection Rules and Chain-Length Constraints Angewandte Chemie International Edition in English. 34: 1495-1497. DOI: 10.1002/Anie.199514951  0.617
1995 Shaik S, Reddy AC, Ioffe A, Dinnocenzo JP, Danovich D, Cho JK. Reactivity paradigms: Transition state structure, mechanisms of barrier formation, and stereospecificity of nucleophilic substitutions on σ-cation radicals Journal of the American Chemical Society. 117: 3205-3222.  0.718
1994 Shaik S, Reddy AC. Transition states, avoided crossing states and valence-bond mixing: fundamental reactivity paradigms Journal of the Chemical Society, Faraday Transactions. 90: 1631. DOI: 10.1039/Ft9949001631  0.501
1994 Shaik S, Ioffe A, Reddy AC, Pross A. Is the avoided crossing state a good approximation for the transition state of a chemical reaction? An analysis of Menschutkin and ionic SN2 reactions Journal of the American Chemical Society. 116: 262-273. DOI: 10.1021/Ja00080A030  0.34
1994 Shaik S. A primer for valence bond mixing and avoided crossing: General paradigms in chemical reactivity Journal of Molecular Liquids. 61: 49-79. DOI: 10.1016/0167-7322(94)00753-5  0.363
1994 Samuni U, Kahana S, Fraenkel R, Haas Y, Danovich D, Shaik S. The ICN-INC system: experiment and quantum chemical calculations Chemical Physics Letters. 231: 124. DOI: 10.1016/0009-2614(94)87100-0  0.564
1994 Samuni U, Kahana S, Fraenkel R, Haas Y, Danovich D, Shaik S. The ICN-INC system: experiment and quantum chemical calculations. Chem. Phys. Letters 225 (1994) 391 (PII:0009-2614(94)00678-4) Chemical Physics Letters. 231: 124. DOI: 10.1016/0009-2614(94)87100-0  0.477
1994 Waldman A, Ruhman S, Shaik S, Sastry G. Coherent photochemistry in solution Chemical Physics Letters. 230: 110-116. DOI: 10.1016/0009-2614(94)01123-0  0.484
1993 Hiberty PC, Ohanessian G, Flament JP, Shaik SS. The delocalization of π electronic systems as a destabilizing constraint imposed by the σ frame. Allyl, benzene, cyclobutadiene and related heteroannulenes Pure and Applied Chemistry. 65: 35-45. DOI: 10.1351/Pac199365010035  0.375
1993 Ioffe A, Shaik S. Ethane cation-radical isomers and their interconversion pathways. Electron shift isomerism in cation radicals Journal of the Chemical Society-Perkin Transactions 1. 1461-1473. DOI: 10.1039/P29930001461  0.325
1993 Danovich D, Apeloig Y, Shaik S. A reliable and inexpensive method for calculating ionization potentials and electron affinities of radicals and molecules Journal of the Chemical Society-Perkin Transactions 1. 321-330. DOI: 10.1039/P29930000321  0.579
1993 Goldstein S, Czapski G, Cohen H, Meyerstein D, Shaik S. Effect of N-alkylation on the rate of β-amine elimination from transients with CuII-carbon σ bonds Journal of the Chemical Society, Faraday Transactions. 89: 4045-4051. DOI: 10.1039/Ft9938904045  0.309
1993 Lifshitz C, Gotkis Y, Ioffe A, Laskin J, Shaik S. Is the tropylium ion (Tr+) formed from toluene at its thermochemical threshold? International Journal of Mass Spectrometry and Ion Processes. 125: R7-R11. DOI: 10.1016/0168-1176(93)80020-F  0.315
1993 Apeloig Y, Merin-Aharoni O, Danovich D, Ioffe A, Shaik S. 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? An Ab Initio Quantum Mechanical Study and a Curve-Crossing Analysis Israel Journal of Chemistry. 33: 387-402. DOI: 10.1002/Ijch.199300046  0.609
1992 Ioffe A, Shaik S. Intramolecular effects in the cycloaddition of three ethylenes vs. the Diels–Alder reaction Journal of the Chemical Society-Perkin Transactions 1. 2101-2108. DOI: 10.1039/P29920002101  0.389
1992 Sini G, Shaik S, Hiberty PC. Quantitative valence-bond computations of curve crossing diagrams for a gas-phase SN2 reaction: F–+ CH3F → FCH3+ F– Journal of the Chemical Society-Perkin Transactions 1. 1019-1025. DOI: 10.1039/P29920001019  0.349
1992 Cho JK, Shaik S. Electron transfer vs polar mechanisms. Transition-state structures and properties for reactions of a cation radical and a nucleophile. [Erratum to document cited in CA115(25):279083r] Journal of the American Chemical Society. 114: 7961-7961. DOI: 10.1021/Ja00046A081  0.324
1992 Shaik S, Maitre P, Sini G, Hiberty PC. The charge-shift bonding concept. Electron-pair bonds with very large ionic-covalent resonance energies Journal of the American Chemical Society. 114: 7861-7866. DOI: 10.1021/Ja00046A035  0.378
1992 Heilbronner E, Shaik S. Fluctuating Double-Bond Localization and Charge Migration in ? Systems Helvetica Chimica Acta. 75: 539-556. DOI: 10.1002/Hlca.19920750214  0.359
1991 Shaik SS. The lego way: curve crossing diagrams as general models in physical organic chemistry Pure and Applied Chemistry. 63: 195-204. DOI: 10.1351/Pac199163020195  0.334
1991 Cho JK, Shaik S. Electron transfer vs polar mechanisms. Transition-state structures and properties for reactions of a cation radical and a nucleophile Journal of the American Chemical Society. 113: 9890-9891. DOI: 10.1021/Ja00026A046  0.351
1991 Becker J, Bernstein J, Bittner S, Giron Y, Harlev E, Kaufman-Orenstein L, Peleg D, Shahal L, Shaik S. Synthesis and structure of molecules containing linked donor and acceptor units, new tellurium-TTF derivatives and their charge transfer complexes Synthetic Metals. 42: 2523-2528. DOI: 10.1016/0379-6779(91)91417-9  0.317
1991 Sini G, Maitre P, Hiberty PC, Shaik SS. Covalent, ionic and resonating single bonds Journal of Molecular Structure: Theochem. 229: 163-169,172-188. DOI: 10.1016/0166-1280(91)90144-9  0.382
1990 Becker JY, Bernstein J, Bittner S, Shaik SS. New 'Te-TTF' dimers, aryl-substituted TCNQ and quinone derivatives: synthesis, electrochemistry and molecular structure Pure and Applied Chemistry. 62: 467-472. DOI: 10.1351/Pac199062030467  0.334
1990 Eberson L, Shaik SS. Electron-transfer reactions of radical anions: do they follow outer- or inner-sphere mechanisms? Journal of the American Chemical Society. 112: 4484-4489. DOI: 10.1021/Ja00167A055  0.325
1990 Shaik SS, Canadell E. Regioselectivity of radical attacks on substituted olefins. Application of the state-correlation-diagram (SCD) model Journal of the American Chemical Society. 112: 1446-1452. DOI: 10.1021/Ja00160A023  0.351
1990 Sini G, Ohanessian G, Hiberty PC, Shaik SS. Why is SiH5- a stable intermediate while CH5- is a transition state? A quantitative curve crossing valence bond study Journal of the American Chemical Society. 112: 1407-1413. DOI: 10.1021/Ja00160A018  0.399
1990 Shaik SS, Duzy E, Bartuv A. The quantum mechanical resonance energy of transition states: an indicator of transition state geometry and electronic structure The Journal of Physical Chemistry. 94: 6574-6582. DOI: 10.1021/J100380A011  0.311
1990 Maitre P, Hiberty PC, Ohanessian G, Shaik SS. Quantitative valence bond computations of curve-crossing diagrams for model atom exchange reactions The Journal of Physical Chemistry. 94: 4089-4093. DOI: 10.1021/J100373A038  0.353
1990 Shaik SS, Dinnocenzo JP. Nucleophilic cleavages of one-electron σ bonds are predicted to proceed with stereoinversion Journal of Organic Chemistry. 55: 3434-3436.  0.628
1989 Sini G, Hiberty PC, Shaik SS. The origins of the different bonding features in SiH5 - and CH5-; A valence bond curve crossing model Journal of the Chemical Society, Chemical Communications. 772-774. DOI: 10.1039/C39890000772  0.386
1989 Demolliens A, Eisenstein O, Hiberty PC, Lefour JM, Ohanessian G, Shaik SS, Volatron F. Hypercoordinated XHn+1 radicals for first- and second-row atoms. A valence bond analysis Journal of the American Chemical Society. 111: 5623-5631. DOI: 10.1021/Ja00197A019  0.54
1989 Shaik SS, Pross A. Nucleophilic attack on cation radicals and cations. A theoretical analysis Journal of the American Chemical Society. 111: 4306-4312. DOI: 10.1021/Ja00194A023  0.303
1989 Sini G, Shaik SS, Lefour JM, Ohanessian G, Hiberty PC. Quantitative valence bond computation of a curve crossing diagram for a model SN2 reaction: H- + CH3H' .fwdarw. HCH3 + H'- The Journal of Physical Chemistry. 93: 5661-5665. DOI: 10.1021/J100352A007  0.336
1988 Shaik SS, Schlegel HB, Wolfe S. Transition state geometries and the magnitudes of SN2 barriers. A theoretical study Journal of the Chemical Society, Chemical Communications. 1322-1323. DOI: 10.1039/C39880001322  0.335
1987 Shaik SS, Hiberty PC, Lefour JM, Ohanessian G. Is delocalization a driving force in chemistry? Benzene, allyl radical, cyclobutadiene, and their isoelectronic species Journal of the American Chemical Society. 109: 363-374. DOI: 10.1021/Ja00236A013  0.331
1987 Canadell E, Shaik SS. Potentially conducting organometallic systems: the stibaphenalenyl series Inorganic Chemistry. 26: 3797-3802. DOI: 10.1021/Ic00269A034  0.34
1985 Mitchell DJ, Schlegel HB, Shaik SS, Wolfe S. Relationships between geometries and energies of identity SN2 transition states: the dominant role of the distortion energy and its origin Canadian Journal of Chemistry. 63: 1642-1648. DOI: 10.1139/V85-276  0.34
1983 Pross A, Shaik SS. A qualitative valence-bond approach to organic reactivity Accounts of Chemical Research. 16: 363-370. DOI: 10.1021/Ar00094A001  0.331
1983 Köppel H, Cederbaum LS, Domcke W, Shaik SS. Symmetry Breaking and Non-Born-Oppenheimer Effects in Radical Cations Angewandte Chemie International Edition in English. 22: 210-224. DOI: 10.1002/Anie.198302101  0.343
Hide low-probability matches.