cached image

Sason S. Shaik - Publications

Affiliations: 
Chemistry Hebrew University, Jerusalem, Jerusalem, Israel 
Area:
quantum chemistry
Website:
http://yfaat.ch.huji.ac.il/sason/sason.php

408 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
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  0.96
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  0.8
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  0.8
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  0.96
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  0.8
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  0.96
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  0.96
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  0.96
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  0.96
2019 Shaik S, Alvarez S, Cremades E. The Periodic-Table - A Universal Icon: Its Birth 150 Years Ago, and Its Popularization Through Literature Art and Music. Angewandte Chemie (International Ed. in English). PMID 31243846 DOI: 10.1002/anie.201904584  0.48
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
2019 Geng C, Weiske T, Li J, Shaik S, Schwarz H. Correction to "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 30807123 DOI: 10.1021/jacs.9b01919  0.76
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  0.96
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  0.92
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  0.76
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  0.96
2018 Wang Y, Zhou Q, Zhu G, Wang S, Ma Y, Miao H, Zhang S, Huang S, Zhang Z, Gu X. Genetic analysis and identification of a candidate gene associated with in vitro regeneration ability of cucumber. Tag. Theoretical and Applied Genetics. Theoretische Und Angewandte Genetik. PMID 30244395 DOI: 10.1007/s00122-018-3182-7  0.84
2018 Cui Z, Wang L, Cao L, Sun M, Liang N, Wang H, Chang Y, Lin X, Yu L, Wang R, Zhang S, Ning C, Zhang L. Genetic characteristics and geographic segregation of Giardia duodenalis in dairy cattle from Guangdong Province, southern China. Infection, Genetics and Evolution : Journal of Molecular Epidemiology and Evolutionary Genetics in Infectious Diseases. PMID 30244091 DOI: 10.1016/j.meegid.2018.09.019  0.68
2018 Berko NS, Le JN, Thornhill BA, Wang D, Negassa A, Amis ES, Koenigsberg M. Design and Validation of a Peer-Teacher-Based Musculoskeletal Ultrasound Curriculum. Academic Radiology. PMID 30243892 DOI: 10.1016/j.acra.2018.09.001  0.32
2018 Game F, Jeffcoate W, Tarnow L, Jacobsen JL, Whitham DJ, Harrison EF, Ellender SJ, Fitzsimmons D, Löndahl M. LeucoPatch system for the management of hard-to-heal diabetic foot ulcers in the UK, Denmark, and Sweden: an observer-masked, randomised controlled trial. The Lancet. Diabetes & Endocrinology. PMID 30243803 DOI: 10.1016/S2213-8587(18)30240-7  0.32
2018 Polachek A, Al-Johani R, Li S, Ye JY, Chandran V, Gladman D. Late onset psoriatic arthritis in a longitudinal cohort: Disease presentation, activity over time and prognosis. Seminars in Arthritis and Rheumatism. PMID 30243758 DOI: 10.1016/j.semarthrit.2018.08.005  0.4
2018 Tsugama D, Liu S, Fujino K, Takano T. B-family subunits of protein phosphatase 2A are necessary for pollen development but not for female gametophyte development in Arabidopsis. Biochemical and Biophysical Research Communications. PMID 30243715 DOI: 10.1016/j.bbrc.2018.09.088  0.6
2018 Cornejo Saucedo MA, García-Gil D, Brun Romero FM, Torres do Rego A, Beltrán Romero L, Rodilla Sala E, Acosta Guerra G, Villanueva Martínez J, Casas Rojo JM, Torres Macho J, García de Casasola-Sánchez G. Prevalence of abdominal aortic aneurysm in patients with high cardiovascular risk. Revista Clinica Espanola. PMID 30243523 DOI: 10.1016/j.rce.2018.08.001  0.84
2018 Cao F, Qin P, Lu S, He Q, Wu F, Sun H, Wang L, Li L. Measurement of volatile organic compounds and associated risk assessments through ingestion and dermal routes in Dongjiang Lake, China. Ecotoxicology and Environmental Safety. 165: 645-653. PMID 30243211 DOI: 10.1016/j.ecoenv.2018.08.108  0.84
2018 Gao X, Zhang L, Zhao J, Tian F, Sun H, Wang P, Wang J, Wang Z, Wang X. Bedside electromagnetic-guided placement of nasoenteral feeding tubes among critically Ill patients: A single-centre randomized controlled trial. Journal of Critical Care. 48: 216-221. PMID 30243201 DOI: 10.1016/j.jcrc.2018.09.001  0.92
2018 Markman J, Resnick M, Greenberg S, Katz N, Yang R, Scavone J, Whalen E, Gregorian G, Parsons B, Knapp L. Efficacy of pregabalin in post-traumatic peripheral neuropathic pain: a randomized, double-blind, placebo-controlled phase 3 trial. Journal of Neurology. PMID 30242745 DOI: 10.1007/s00415-018-9063-9  0.32
2018 Xiong W, Yi LC, Tang Z, Zhao X, Fu SJ. Quantity discrimination in fish species: fish use non-numerical continuous quantity traits to select shoals. Animal Cognition. PMID 30242668 DOI: 10.1007/s10071-018-1214-y  0.52
2018 Xu L, Liu W, Cai Y, Wu C, Chen L, Yang S, Wang X, Ji G, Wang S. Competitive sequestration of Ni(II) and Eu(III) on montmorillonite: role of molar Ni:Eu ratios and coexisting oxalate. Environmental Science and Pollution Research International. PMID 30242655 DOI: 10.1007/s11356-018-3252-z  0.88
2018 He Q, Tang QY, Sun YF, Zhou M, Gärtner W, Zhao KH. Chromophorylation of cyanobacteriochrome Slr1393 from sp. PCC 6803 is regulated by protein Slr2111 through allosteric interaction. The Journal of Biological Chemistry. PMID 30242127 DOI: 10.1074/jbc.RA118.003830  0.64
2018 Zhang X, Xiang P, Yang Y, Chen J, Guan J, Liu M, Guo Y, Wang H, Li S, Sun C. Correlation Between Computed Tomography Features and Clinical Presentation and Management of Isolated Superior Mesenteric Artery Dissection. European Journal of Vascular and Endovascular Surgery : the Official Journal of the European Society For Vascular Surgery. PMID 30241982 DOI: 10.1016/j.ejvs.2018.08.037  0.84
2018 Lu Y, Jia Y, Zhou Y, Zou J, Zhang G, Zhang F. Straightforward one-step solvent-free synthesis of the flame retardant for cotton with excellent efficiency and durability. Carbohydrate Polymers. 201: 438-445. PMID 30241839 DOI: 10.1016/j.carbpol.2018.08.078  0.88
2018 Wang J, Chen X, Yuan B, Wang W, Xu C, Zhao W, Zhao P, Wang Y, Zhao X, Wang Y. Bioavailability of Edaravone Sublingual Tablet Versus Intravenous Infusion in Healthy Male Volunteers. Clinical Therapeutics. PMID 30241688 DOI: 10.1016/j.clinthera.2018.08.009  0.96
2018 He H, Chen G, Gao J, Liu Y, Zhang C, Liu C, Li H, He Q, Li J, Wang J. Xue-Fu-Zhu-Yu capsule in the treatment of qi stagnation and blood stasis syndrome: a study protocol for a randomised controlled pilot and feasibility trial. Trials. 19: 515. PMID 30241562 DOI: 10.1186/s13063-018-2908-9  0.96
2018 Park SH, Lee JY, Nam EJ, Kim S, Kim SW, Kim YT. Prediction of perioperative complications after robotic-assisted radical hysterectomy for cervical cancer using the modified surgical Apgar score. Bmc Cancer. 18: 908. PMID 30241512 DOI: 10.1186/s12885-018-4809-4  0.68
2018 Banavali A, Neculiseanu E, Draksharam PL, Datla S, Savjani M, Park J, Sidhu G, Taiwo EO. Findings of Multiple Myeloma in Afro-Caribbean Patients in the United States. Journal of Global Oncology. 1-6. PMID 30241239 DOI: 10.1200/JGO.17.00133  0.36
2018 Dai T, Jiang W, Guo Z, Xie Y, Dai R. Comparison of in vitro/in vivo blood distribution and pharmacokinetics of artemisinin, artemether and dihydroartemisinin in rats. Journal of Pharmaceutical and Biomedical Analysis. 162: 140-148. PMID 30240987 DOI: 10.1016/j.jpba.2018.09.024  0.76
2018 Cho BC, Chewaskulyong B, Lee KH, Dechaphunkul A, Sriuranpong V, Imamura F, Nogami N, Kurata T, Okamoto I, Zhou C, Cheng Y, Cho EK, Voon PJ, Lee JS, Mann H, et al. Osimertinib versus standard-of-care EGFR-TKI as first-line treatment in patients with EGFRm advanced NSCLC: FLAURA Asian subset. Journal of Thoracic Oncology : Official Publication of the International Association For the Study of Lung Cancer. PMID 30240852 DOI: 10.1016/j.jtho.2018.09.004  0.44
2018 Bernard V, Kim DU, San Lucas FA, Castillo J, Allenson K, Mulu FC, Stephens BM, Huang J, Semaan A, Guerrero PA, Kamyabi N, Zhao J, Hurd MW, Koay EJ, Taniguchi C, et al. Circulating Nucleic Acids Associate with Outcomes of Patients with Pancreatic Cancer. Gastroenterology. PMID 30240661 DOI: 10.1053/j.gastro.2018.09.022  0.36
2018 Wang S, Zhao L, Zhang B, Ding J, Xie Z, Wang L, Wong WY. High-Energy-Level Blue Phosphor for Solution-Processed White Organic Light-Emitting Diodes with Efficiency Comparable to Fluorescent Tubes. Iscience. 6: 128-137. PMID 30240606 DOI: 10.1016/j.isci.2018.07.016  0.84
2018 Wang T, Huang J, Lv H, Fan Q, Feng L, Tao Z, Ju H, Wu X, Tait SL, Zhu J. Kinetic Strategies for the Formation of Graphyne Nanowires via Sonogashira Coupling on Ag(111). Journal of the American Chemical Society. PMID 30240562 DOI: 10.1021/jacs.8b08477  0.68
2018 Yi G, Kim JS, Park JE, Shin H, Yu SH, Park S, Huh JH. MYB1 transcription factor is a candidate responsible for red root skin in radish (Raphanus sativus L.). Plos One. 13: e0204241. PMID 30240413 DOI: 10.1371/journal.pone.0204241  0.52
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  0.96
2018 Geng C, Li J, Schlangen M, Shaik S, Sun X, Wang N, Weiske T, Yue L, Zhou S, Schwarz H. Oriented external electric fields as mimics for probing the role of metal ions and ligands in the thermal gas-phase activation of methane. Dalton Transactions (Cambridge, England : 2003). PMID 30198545 DOI: 10.1039/c8dt03048k  0.76
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  0.96
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  0.96
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  0.96
2018 Diao K, Bian SX, Routman DM, Yu C, Kim PE, Wagle NA, Wong MK, Zada G, Chang EL. Combination ipilimumab and radiosurgery for brain metastases: tumor, edema, and adverse radiation effects. Journal of Neurosurgery. 1-10. PMID 29303446 DOI: 10.3171/2017.7.JNS171286  0.36
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  0.96
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  0.92
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  0.96
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  0.96
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  0.76
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  0.96
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  0.96
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  0.96
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  0.96
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  0.76
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  0.96
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  0.96
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  0.96
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  0.96
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  0.96
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  0.76
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  0.96
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  0.96
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  1
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  0.96
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  1
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  0.96
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  0.96
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  0.96
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  1
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  1
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  1
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  0.88
2016 Gounden D, Kisten K, Moodley R, Shaik S, Jonnalagadda SB. Impact of spiked concentrations of Cd, Pb, As and Zn in growth medium on elemental uptake of Nasturtium officinale (Watercress) Journal of Environmental Science and Health - Part B Pesticides, Food Contaminants, and Agricultural Wastes. 51: 1-7. DOI: 10.1080/03601234.2015.1080477  0.6
2016 Ranga Reddy Y, Totakura VR, Shaik S. A new genus and two new species of Parastenocarididae (Copepoda: Harpacticoida) from southeastern India Journal of Natural History. 1-42. DOI: 10.1080/00222933.2015.1130870  0.44
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: 1197-1210. DOI: 10.1039/c5cs00566c  1
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  1
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  0.96
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  0.96
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  1
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  1
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  1
2015 Shaik S, Alvarez S. Reply to 'Entropic factors also contribute to the high melting points of polyhedral alkanes' Nature Chemistry. 7: 89-90. PMID 25615651 DOI: 10.1038/nchem.2147  1
2015 Liu J, Shaik S, Dai X, Wu Q, Zhou X, Wang Z, Wei W. Targeting the ubiquitin pathway for cancer treatment. Biochimica Et Biophysica Acta. 1855: 50-60. PMID 25481052 DOI: 10.1016/j.bbcan.2014.11.005  0.92
2015 Shaik S, Mkize L, Khumalo M, Singh N. Green synthesis of nano-silver particles from leaf and stem extracts of Iboza (Tetradenia Riparia) African Journal of Traditional, Complementary and Alternative Medicines. 12: 33-38. DOI: 10.4314/ajtcam.v12i6.5  0.6
2015 Shaik S, Totakura VR, Reddy YR. Camachobathynella meghalayaensisn. Gen., n. Sp., the first Palearctic element of Bathynellacea (Eumalacostraca: Bathynellidae) from northeastern India Journal of Crustacean Biology. 35: 700-713. DOI: 10.1163/1937240X-00002355  0.44
2015 Shaik S, Ranga Reddy Y, Wilson GDF. A new species of Andhracoides Wilson and Ranga Reddy, 2011 (Isopoda: Hypsimetopidae) from Belum Cave, Andhra Pradesh, India, with a phylogenetic review of the family Journal of Crustacean Biology. 35: 216-240. DOI: 10.1163/1937240X-00002333  0.44
2015 Miljkovic D, Shaik S, Miranda S, Barabanov N, Liogier A. Globalisation and Obesity World Economy. DOI: 10.1111/twec.12260  0.64
2015 Kaushal G, Subramanyam K, Rao SN, Vidya G, Ramya R, Shaik S, Jeong H, Jung SO, Vaddi R. Design and performance benchmarking of steep-slope tunnel transistors for low voltage digital and analog circuits enabling self-powered SOCs Isocc 2014 - International Soc Design Conference. 32-33. DOI: 10.1109/ISOCC.2014.7087570  0.48
2015 Hart J, Miljkovic D, Shaik S. The impact of trade openness on technical efficiency in the agricultural sector of the European Union Applied Economics. 47: 1230-1247. DOI: 10.1080/00036846.2014.993134  0.64
2015 He Z, Shaik S, Bi S, Chen J, Li D. Air-stable solution-processed n -channel organic thin film transistors with polymer-enhanced morphology Applied Physics Letters. 106. DOI: 10.1063/1.4919677  0.76
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  1
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  1
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  1
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  1
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  1
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  1
2015 Shaik S. Impact of liquidity risk on variations in efficiency and productivity: A panel gamma simulated maximum likelihood estimation European Journal of Operational Research. 245: 463-469. DOI: 10.1016/j.ejor.2015.03.018  0.64
2015 Shaik S, Bhattacharjee S. Hierarchical crop yield linear model Letters in Spatial and Resource Sciences. DOI: 10.1007/s12076-015-0153-3  0.64
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  1
2015 Shaik S. A Tale of Two Mounts: The History of Chemistry at the Hebrew University of Jerusalem Israel Journal of Chemistry. DOI: 10.1002/ijch.201510006  1
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  1
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  1
2015 Kattimani S, Sarkar S, Bharadwaj B, Shaik S, Menon V, Mehalingam V. Medical comorbidities in patients with alcohol dependence – does nicotine matter? International Journal of Emergency Mental Health. 17: 616-617.  0.44
2014 Li N, Fassl A, Chick J, Inuzuka H, Li X, Mansour MR, Liu L, Wang H, King B, Shaik S, Gutierrez A, Ordureau A, Otto T, Kreslavsky T, Baitsch L, et al. Cyclin C is a haploinsufficient tumour suppressor. Nature Cell Biology. 16: 1080-91. PMID 25344755 DOI: 10.1038/ncb3046  0.92
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  1
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  1
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  1
2014 Wan L, Tan M, Yang J, Inuzuka H, Dai X, Wu T, Liu J, Shaik S, Chen G, Deng J, Malumbres M, Letai A, Kirschner MW, Sun Y, Wei W. APC(Cdc20) suppresses apoptosis through targeting Bim for ubiquitination and destruction. Developmental Cell. 29: 377-91. PMID 24871945 DOI: 10.1016/j.devcel.2014.04.022  0.92
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  1
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  1
2014 Shaik S, Ul-Haq MA, Emsley HCA. Myasthenia gravis as a 'stroke mimic' - It's all in the history Clinical Medicine, Journal of the Royal College of Physicians of London. 14: 640-642. DOI: 10.7861/clinmedicine.14-6-640  0.32
2014 Totakura VR, Reddy YR, Shaik S. Three new species of Parastenocarididae (Crustacea, Copepoda, Harpacticoida) from India Zootaxa. 3821: 501-537. DOI: 10.11646/zootaxa.3821.5.1  0.44
2014 Ranga Reddy Y, Shaik S, Totakura VR. Habrobathynella borraensis n. Sp. (Syncarida: Bathynellacea: Parabathynellidae) from the borra caves of southeastern India, with a note on the taxonomic significance of paragnath morphology Journal of Crustacean Biology. 34: 90-106. DOI: 10.1163/1937240X-00002210  0.44
2014 Shaik S. Re-examination of production, cost, and restricted profit functions using quantile regression approach Agricultural Economics (United Kingdom). 45: 199-212. DOI: 10.1111/agec.12041  0.64
2014 Subramanyam K, Shaik S, Vaddi R. Tunnel FET based low voltage static vs dynamic logic families for energy efficiency 18th International Symposium On Vlsi Design and Test, Vdat 2014. DOI: 10.1109/ISVDAT.2014.6881042  0.48
2014 Jonnala P, Shaik S. Wireless solution for polyhouse cultivation using embedded system Proceedings - 2013 International Conference On Renewable Energy and Sustainable Energy, Icrese 2013. 21-25. DOI: 10.1109/ICRESE.2013.6927826  0.48
2014 Shaik S, Jonnala P. Performance evaluation of different SRAM topologies using 180, 90 and 45 nm technology Proceedings - 2013 International Conference On Renewable Energy and Sustainable Energy, Icrese 2013. 15-20. DOI: 10.1109/ICRESE.2013.6927819  0.48
2014 Vallabhaneni H, Japa A, Shaik S, Sri Rama Krishna K, Vaddi R. Designing energy efficient logic gates with Hetero junction Tunnel fets at 20nm Proceedings of the Ieee International Caracas Conference On Devices, Circuits and Systems, Iccdcs. DOI: 10.1109/ICDCSyst.2014.6926177  0.48
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  1
2014 Cho KB, Cho J, Shaik S, Nam W. Investigating superoxide transfer through a μ-1,2-O2 bridge between nonheme NiIII-peroxo and MnII species by DFT methods to bridge theoretical and experimental views Journal of Physical Chemistry Letters. 5: 2437-2442. DOI: 10.1021/jz501193k  1
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  1
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  1
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  1
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  1
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  1
2014 Shaik S, Chen H, Usharani D, Thiel W. QM/MM Studies of Structure and Reactivity of Cytochrome P450 Enzymes: Methodology and Selected Applications Drug Metabolism Prediction. 133-178. DOI: 10.1002/9783527673261.ch06  1
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  1
2014 Hiberty PC, Shaik S. Bridging Cultures The Chemical Bond: Fundamental Aspects of Chemical Bonding. 69-90. DOI: 10.1002/9783527664696.ch2  1
2014 Frenking G, Shaik S. The Chemical Bond: Fundamental Aspects of Chemical Bonding The Chemical Bond: Fundamental Aspects of Chemical Bonding. 1-411. DOI: 10.1002/9783527664696  1
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  1
2014 Frenking G, Shaik S. The Chemical Bond: Chemical Bonding Across the Periodic Table The Chemical Bond: Chemical Bonding Across the Periodic Table. 1-544. DOI: 10.1002/9783527664658  1
2014 Frenking G, Shaik S. Preface The Chemical Bond: Chemical Bonding Across the Periodic Table. xv-xviii.  1
2014 Shaik S, Mkize L, Khumalo M, Singh N. Tetradenia riparia-mediated synthesis of NANO-GOLD particles Digest Journal of Nanomaterials and Biostructures. 9: 567-573.  0.6
2014 Gunda SK, Shaik S, Durgam S, Shaik M. The application of a 3D-QSAR approach for 7-(4H-1,2,4-triazol-3-yl) benzo[c] [2,6] naphthyridine derivatives as PIM – 1 inhibitors International Journal of Pharmaceutical Sciences Review and Research. 29: 184-190.  0.44
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  1
2013 Zhong J, Shaik S, Wan L, Tron AE, Wang Z, Sun L, Inuzuka H, Wei W. SCF β-TRCP targets MTSS1 for ubiquitination-mediated destruction to regulate cancer cell proliferation and migration. Oncotarget. 4: 2339-53. PMID 24318128  0.92
2013 Liu P, Gan W, Inuzuka H, Lazorchak AS, Gao D, Arojo O, Liu D, Wan L, Zhai B, Yu Y, Yuan M, Kim BM, Shaik S, Menon S, Gygi SP, et al. Sin1 phosphorylation impairs mTORC2 complex integrity and inhibits downstream Akt signalling to suppress tumorigenesis. Nature Cell Biology. 15: 1340-50. PMID 24161930 DOI: 10.1038/ncb2860  0.92
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2013 Shaik S. Crop insurance adjusted panel data envelopment analysis efficiency measures American Journal of Agricultural Economics. 95: 1155-1177. DOI: 10.1093/ajae/aat062  0.64
2013 Miljkovic D, Miranda SH, Shaik S. Trade openness and technical efficiency in Brazilian agriculture Applied Economics Letters. 20: 103-106. DOI: 10.1080/13504851.2012.684870  0.64
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  1
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  1
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: 5088-5096. DOI: 10.1021/ic3028644  1
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  1
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  1
2013 Shaik SM, Koh CY, Sharratt PN, Tan RBH. Influence of acids and alkalis on transglycosylation and β-elimination pathway kinetics during cellulose pyrolysis Thermochimica Acta. 566: 1-9. DOI: 10.1016/j.tca.2013.05.003  0.4
2013 Shaik SM, Sharratt PN, Tan RBH. Influence of selected mineral acids and alkalis on cellulose pyrolysis pathways and anhydrosaccharide formation Journal of Analytical and Applied Pyrolysis. 104: 234-242. DOI: 10.1016/j.jaap.2013.07.010  0.4
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  1
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  1
2013 Wang Z, Shaik S, Inuzuka H, Wei W. Systems biology approaches in breast cancer studies Breast Cancer Metastasis and Drug Resistance: Progress and Prospects. 2147483647: 329-340. DOI: 10.1007/978-1-4614-5647-6_18  0.92
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  1
2013 Shaik S. Did crop insurance programmes change the systematic yield risk? Indian Journal of Agricultural Economics. 68: 89-103.  0.64
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  1
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  1
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  1
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  1
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  1
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  1
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  1
2012 Inuzuka H, Gao D, Finley LW, Yang W, Wan L, Fukushima H, Chin YR, Zhai B, Shaik S, Lau AW, Wang Z, Gygi SP, Nakayama K, Teruya-Feldstein J, Toker A, et al. Acetylation-dependent regulation of Skp2 function. Cell. 150: 179-93. PMID 22770219 DOI: 10.1016/j.cell.2012.05.038  0.92
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  1
2012 Shaik S, Nucera C, Inuzuka H, Gao D, Garnaas M, Frechette G, Harris L, Wan L, Fukushima H, Husain A, Nose V, Fadda G, Sadow PM, Goessling W, North T, et al. SCF(β-TRCP) suppresses angiogenesis and thyroid cancer cell migration by promoting ubiquitination and destruction of VEGF receptor 2. The Journal of Experimental Medicine. 209: 1289-307. PMID 22711876 DOI: 10.1084/jem.20112446  0.92
2012 Fukushima H, Matsumoto A, Inuzuka H, Zhai B, Lau AW, Wan L, Gao D, Shaik S, Yuan M, Gygi SP, Jimi E, Asara JM, Nakayama K, Nakayama KI, Wei W. SCF(Fbw7) modulates the NFkB signaling pathway by targeting NFkB2 for ubiquitination and destruction. Cell Reports. 1: 434-43. PMID 22708077 DOI: 10.1016/j.celrep.2012.04.002  0.92
2012 Min SH, Lau AW, Lee TH, Inuzuka H, Wei S, Huang P, Shaik S, Lee DY, Finn G, Balastik M, Chen CH, Luo M, Tron AE, Decaprio JA, Zhou XZ, et al. Negative regulation of the stability and tumor suppressor function of Fbw7 by the Pin1 prolyl isomerase. Molecular Cell. 46: 771-83. PMID 22608923 DOI: 10.1016/j.molcel.2012.04.012  0.92
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  1
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  1
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  1
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  1
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  1
2012 Leelaruban N, Oduor PG, Akyuz A, Shaik S, Padmanabhan G. Leveraging a spatio-temporal drought severity and coverage index with crop yield modelled as a stochastic process International Journal of Hydrology Science and Technology. 2: 219-236. DOI: 10.1504/IJHST.2012.049184  0.64
2012 Lo YC, Li D, Sun Z, Shaik S, Cheng X. High-resolution nondestructive patterning of isolated organic semiconductors Journal of Vacuum Science and Technology B:Nanotechnology and Microelectronics. 30. DOI: 10.1116/1.4757956  0.8
2012 Shaik S, Xu FY, Lai CS, Sinha N, Lai LL. Short-term hydro-thermal scheduling with artificial bee colony Proceedings - International Conference On Machine Learning and Cybernetics. 3: 1247-1251. DOI: 10.1109/ICMLC.2012.6359534  0.8
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  1
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  1
2012 Hiberty PC, Volatron F, Shaik S. In defense of the hybrid atomic orbitals Journal of Chemical Education. 89: 575-577. DOI: 10.1021/ed200615j  1
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  1
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: 1608-1615. DOI: 10.1021/ct200803h  1
2012 Shaik S, Atwood JA, Helmers GA. Did 1933 new deal legislation contribute to farm real estate values: A regional analysis Journal of Policy Modeling. 34: 801-816. DOI: 10.1016/j.jpolmod.2012.10.001  0.64
2012 Miljkovic D, Shaik S, Braun D. Impact of biofuel policies on livestock production in the United States Journal of Policy Modeling. 34: 817-831. DOI: 10.1016/j.jpolmod.2012.07.001  0.64
2012 Shaik S. Theory creates a world view on chemistry Nachrichten Aus Der Chemie. 60: 1185-1186. DOI: 10.1002/nadc.201290434  1
2012 Shaik S. Seed germination of Curtisia dentata (assegai tree) in response to various pre-sowing treatments Seed Science and Technology. 40: 448-452.  0.6
2012 Chakravarthy KK, Younus M, Shaik S, Pisipati SVV. Formulation and evaluation of enteric coated pellets of omeprazole International Journal of Drug Development and Research. 4: 257-264.  0.36
2012 Shaik S, Dhanalakshmi M, Jayasree T. Nephroprotective activity of leaves of Mirabilis Jalapa.L by acetaminophen induced nephrotoxicity International Journal of Pharmacy and Technology. 4: 4616-4629.  0.36
2012 Dhanalakshmi M, Jayasree T, Shaik S. Anti arthritic activity of leaves of Michelia champaca L. by complete freund's adjuvant International Journal of Pharmacy and Technology. 4: 4607-4615.  0.36
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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.943  1
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  1
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  1
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  1
2011 Kumar D, Altun A, Shaik S, Thiel W. Water as biocatalyst in cytochrome P450 Faraday Discussions. 148: 373-383. DOI: 10.1039/c004950f  1
2011 Lühmann N, Hirao H, Shaik S, Müller T. Disilylfluoronium ions - Synthesis, structure, and bonding Organometallics. 30: 4087-4096. DOI: 10.1021/om2003128  1
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  1
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  1
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  1
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  1
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. DOI: 10.1021/ct100577v  1
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  1
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  1
2011 Schröder D, Shaik S. Comment on "a low-spin ruthenium(IV)-oxo complex: Does the spin state have an impact on the reactivity" Angewandte Chemie - International Edition. 50: 3850-3851. DOI: 10.1002/anie.201007636  1
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  1
2010 Sawant SC, Wu X, Cho J, Cho KB, Kim SH, Seo MS, Lee YM, Kubo M, Ogura T, Shaik S, Nam W. Water as an oxygen source: Synthesis, characterization, and reactivity studies of a mononuclear nonheme manganese(IV) oxo complex Angewandte Chemie - International Edition. 49: 8190-8194. PMID 20859971 DOI: 10.1002/anie.201000819  1
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  1
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  1
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  1
2010 Fishelovitch D, Shaik S, Wolfson HJ, Nussinov R. How does the reductase help to regulate the catalytic cycle of cytochrome P450 3A4 using the conserved water channel? The Journal of Physical Chemistry. B. 114: 5964-70. PMID 20387782 DOI: 10.1021/jp101894k  0.56
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  1
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  1
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  0.96
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  1
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  1
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  1
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  1
2010 Wu W, Shaik S, Saunders WH. VBSCF calculations on the bimolecular (E2) elimination reaction. the nature of the transition state Journal of Organic Chemistry. 75: 3722-3728. DOI: 10.1021/jo100465j  1
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  1
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  1
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  1
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  1
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  1
2009 Fishelovitch D, Shaik S, Wolfson HJ, Nussinov R. Theoretical characterization of substrate access/exit channels in the human cytochrome P450 3A4 enzyme: involvement of phenylalanine residues in the gating mechanism. The Journal of Physical Chemistry. B. 113: 13018-25. PMID 19728720 DOI: 10.1021/jp810386z  0.56
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  1
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  1
2009 Karni M, Marek I, Shaik S, Apeloig Y. In celebration of the 65th birthday of Professor Yitzhak Apeloig. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 8340-3. PMID 19693789 DOI: 10.1002/chem.200902001  0.48
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  1
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  1
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  1
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  0.48
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  1
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  1
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  1
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  1
2009 Shaik S. Autobiography of Sason Shaik. The Journal of Physical Chemistry. A. 112: 12724-36. PMID 19072249 DOI: 10.1021/jp806625w  0.32
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.96
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  0.72
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  0.92
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  1
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  0.96
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  1
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  0.88
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  0.92
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  1
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  1
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  1
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  1
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  1
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  1
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  0.92
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  0.72
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  0.72
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  1
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  0.88
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  1
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  1
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  1
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  0.92
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  1
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  1
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  1
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  0.32
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  1
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  1
2007 Shaik S, Hiberty PC. A Chemist's Guide to Valence Bond Theory A Chemist's Guide to Valence Bond Theory. 1-316. DOI: 10.1002/9780470192597  1
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  1
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  0.72
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  0.72
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  1
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  1
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  0.72
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  1
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  1
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  1
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  0.92
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.92
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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+  0.72
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  1
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  1
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  1
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  0.92
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  1
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  1
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  1
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  1
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  1
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  1
2005 Shaik S, Hiberty PC. The valence bond diagram approach: A paradigm for chemical reactivity Theory and Applications of Computational Chemistry. 635-668. DOI: 10.1016/B978-044451719-7/50066-4  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.92
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  1
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  1
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  0.56
2004 Shaik S. Chemistry--a central pillar of human culture. Angewandte Chemie (International Ed. in English). 42: 3208-15. PMID 12876729 DOI: 10.1002/anie.200330038  0.36
2004 Hiberty PC, Shaik S. The distortive tendencies of π electronic systems, their relationship to isoelectronic σ bonded analogs, and observables: A description free of the classical paradoxes Physical Chemistry Chemical Physics. 6: 224-231. DOI: 10.1039/b310496f  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.96
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  0.96
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  1
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+  1
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  1
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  1
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  1
2001 Jug K, Hiberty PC, Shaik S. σ-π energy separation in modern electronic theory for ground states of conjugated systems Chemical Reviews. 101: 1477-1500. DOI: 10.1021/cr990328e  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  1
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  0.64
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  1
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  1
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  1
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.  1
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  1
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.  1
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  1
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  1
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.  1
1994 Blum J, Setty-Fichman M, Efron L, Shaik S, G. Harvey R. On the regioselectivity in transformation of benzo[a]pyrene 4,5-oxide and 3-methylcholanthrene 11,12-oxide to the corresponding β-amino-alcohol d Tetrahedron. 50: 8505-8514. DOI: 10.1016/S0040-4020(01)85570-8  1
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  1
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  1
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  1
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  1
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  1
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.  1
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  1
1981 Larson JR, Epiotis ND, Shaik SS. A simple theoretical approach to bond energies Tetrahedron. 37: 1205-1211. DOI: 10.1016/S0040-4020(01)92051-4  1
1977 Bernardi F, Epiotis ND, Shaik S, Mislow K. Thiacyclobutadiene and thiabenzene. A comparative theoretical analysis Tetrahedron. 33: 3061-3067. DOI: 10.1016/0040-4020(77)80450-X  1
1977 Epiotis ND, Shaik S, Larson JR, Bernardi F. The manifestation of non-bonded attraction in the physical properties of cis and trans olefins Tetrahedron. 33: 3269-3274. DOI: 10.1016/0040-4020(77)80149-X  1
Show low-probability matches.