Wen-Zhen Lai

Most-cited papers

1. Energy-Related Small Molecule Activation Reactions: Oxygen Reduction and Hydrogen and Oxygen Evolution Reactions Catalyzed by Porphyrin- and Corrole-Based Systems.

   Wei Zhang, Wen-Zhen Lai, Rui Cao

   2017Chemical Reviews1,058 citations

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2. Oriented electric fields accelerate Diels-Alder reactions and control the endo/exo selectivity.

   Rinat Meir, Hui Chen, Wen-Zhen Lai, S. Shaik

   2010ChemPhysChem242 citations

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3. Electrocatalytic Water Oxidation by a Water-Soluble Nickel Porphyrin Complex at Neutral pH with Low Overpotential.

   Yongzhen Han, Yi-Zhen Wu, Wen-Zhen Lai, R. Cao

   2015Inorganic Chemistry229 citations

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4. Hydrogen-abstraction reactivity patterns from A to Y: the valence bond way.

   Wen-Zhen Lai, Chun-Sen Li, Hui Chen, S. Shaik

   2012Angewandte Chemie227 citations

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5. Catalytic water oxidation at single metal sites

   R. Cao, Wen-Zhen Lai, Ping-Wu Du

   2012222 citations

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6. The directive of the protein: how does cytochrome P450 select the mechanism of dopamine formation?

   Patric Schyman, Wen-Zhen Lai, Hui Chen, Yong Wang +1 more

   2011Journal of the American Chemical Society220 citations Open access

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7. Reactivity and Mechanism Studies of Hydrogen Evolution Catalyzed by Copper Corroles

   Hai-Tao Lei, Hua-Yi Fang, Yongzhen Han, Wen-Zhen Lai +2 more

   2015162 citations

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8. Singly versus Doubly Reduced Nickel Porphyrins for Proton Reduction: Experimental and Theoretical Evidence for a Homolytic Hydrogen‐Evolution Reaction

   Yongzhen Han, Hua-Yi Fang, Hui-Ze Jing, Huiling Sun +3 more

   2016Angewandte Chemie154 citations Open access

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9. Electrochemical, spectroscopic and theoretical studies of a simple bifunctional cobalt corrole catalyst for oxygen evolution and hydrogen production.

   Hai-Tao Lei, A. Han, Feng-Wang Li, Mei-Ning Zhang +4 more

   2014Physical Chemistry, Chemical Physics - PCCP144 citations

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10. The valence bond way: reactivity patterns of cytochrome P450 enzymes and synthetic analogs.

    S. Shaik, Wen-Zhen Lai, Hui Chen, Yong Wang

    2010Accounts of Chemical Research131 citations Open access

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11. Enhanced reactivities of iron(IV)-oxo porphyrin pi-cation radicals in oxygenation reactions by electron-donating axial ligands.

    Yaeun Kang, Hui Chen, Y. Jeong, Wen-Zhen Lai +3 more

    2009Chemistry110 citations

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12. Exchange-Enhanced H-Abstraction Reactivity of High-Valent Nonheme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories

    Hui Chen, Wen-Zhen Lai, S. Shaik

    2010106 citations

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13. External Electric Field Can Control the Catalytic Cycle of Cytochrome P450cam: A QM/MM Study

    Wen-Zhen Lai, Hui Chen, Kyung-Bin Cho, S. Shaik

    201087 citations

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14. Multireference and multiconfiguration ab initio methods in heme-related systems: what have we learned so far?

    Hui Chen, Wen-Zhen Lai, S. Shaik

    2011Journal of Physical Chemistry B81 citations

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15. Electrocatalytic Water Oxidation by a Water-Soluble Copper(II) Complex with a Copper-Bound Carbonate Group Acting as a Potential Proton Shuttle.

    Fangfang Chen, NI Wang, Hai-Tao Lei, Dingyi Guo +5 more

    2017Inorganic Chemistry77 citations

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16. Why Is Cobalt the Best Transition Metal in Transition-Metal Hangman Corroles for O-O Bond Formation during Water Oxidation?

    Wen-Zhen Lai, R. Cao, G. Dong, S. Shaik +2 more

    2012Journal of Physical Chemistry Letters76 citations

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17. Oxygen activation by homoprotocatechuate 2,3-dioxygenase: a QM/MM study reveals the key intermediates in the activation cycle

    G. Dong, S. Shaik, Wen-Zhen Lai

    201368 citations

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18. Hydrolytic cleavage of both CS2 carbon-sulfur bonds by multinuclear Pd(II) complexes at room temperature.

    Xuan-Feng Jiang, Hui Huang, Y. Chai, T. Lohr +5 more

    2017Nature Chemistry67 citations

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19. A SPX domain-containing phosphate transporter from Rhizophagus irregularis handles phosphate homeostasis at symbiotic interface of arbuscular mycorrhizas.

    Xian-An Xie, Wen-Zhen Lai, Xianrong Che, Si-Jia Wang +4 more

    2022New Phytologist65 citations

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20. Initial steps in methanol steam reforming on PdZn and ZnO surfaces: Density functional theory studies

    Gregory K. Smith, Sen Lin, Wen-Zhen Lai, A. Datye +2 more

    201164 citations

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21. Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric-Superoxo Complexes.

    Hui Chen, Kyung-Bin Cho, Wen-Zhen Lai, W. Nam +1 more

    2012Journal of Chemical Theory and Computation63 citations

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22. 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?

    Run-Hua Kang, Wen-Zhen Lai, Jian-Nian Yao, S. Shaik +1 more

    2012Journal of Chemical Theory and Computation62 citations

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23. Multiple Low-Lying States for Compound I of P450cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations.

    Hui Chen, Jin-Shuai Song, Wen-Zhen Lai, Wei Wu +1 more

    2010Journal of Chemical Theory and Computation60 citations

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24. Can ferric-superoxide act as a potential oxidant in P450(cam)? QM/MM investigation of hydroxylation, epoxidation, and sulfoxidation.

    Wen-Zhen Lai, S. Shaik

    2011Journal of the American Chemical Society53 citations

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25. First-principles study of decomposition of NH3 on Ir(100)

    Wu-Ying Huang, Wen-Zhen Lai, Daiqian Xie

    200850 citations

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26. How do Enzymes Utilize Reactive OH Radicals? Lessons from Nonheme HppE and Fenton Systems.

    Binju Wang, Jiarui Lu, K. Dubey, G. Dong +2 more

    2016Journal of the American Chemical Society48 citations

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27. Perferryl Fe(V)-Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States?

    Hui Chen, Wen-Zhen Lai, Jian-Nian Yao, S. Shaik

    2011Journal of Chemical Theory and Computation45 citations

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28. Origin of Nitric Oxide Reduction Activity in Flavo-Diiron NO Reductase: Key Roles of the Second Coordination Sphere.

    Jiarui Lu, Bo Bi, Wen-Zhen Lai, Hui Chen

    2019Angewandte Chemie43 citations

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29. Insights into the Mechanism of Aromatic Ring Cleavage of Noncatecholic Compound 2-Aminophenol by Aminophenol Dioxygenase: A Quantum Mechanics/Molecular Mechanics Study

    G. Dong, Jiarui Lu, Wen-Zhen Lai

    201639 citations

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30. Mechanistic insights into dioxygen activation, oxygen atom exchange and substrate epoxidation by AsqJ dioxygenase from quantum mechanical/molecular mechanical calculations.

    Xudan Song, Jiarui Lu, Wen-Zhen Lai

    2017Physical Chemistry, Chemical Physics - PCCP37 citations

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31. Which Density Functional Is the Best in Computing C-H Activation Energies by Pincer Complexes of Late Platinum Group Metals?

    Wen-Zhen Lai, Jian-Nian Yao, S. Shaik, Hui Chen

    2012Journal of Chemical Theory and Computation37 citations

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32. Hydroxyl radical reaction with trans-resveratrol: initial carbon radical adduct formation followed by rearrangement to phenoxyl radical.

    Dan-Dan Li, Rui-Min Han, R. Liang, Chang-Hui Chen +3 more

    2012Journal of Physical Chemistry B36 citations

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33. Enzymatic ring-opening mechanism of verdoheme by the heme oxygenase: a combined X-ray crystallography and QM/MM study.

    Wen-Zhen Lai, Hui Chen, T. Matsui, Kohei Omori +3 more

    2010Journal of the American Chemical Society35 citations

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34. Host‐ and virus‐induced gene silencing of HOG1‐MAPK cascade genes in Rhizophagus irregularis inhibit arbuscule development and reduce resistance of plants to drought stress

    Si-Jia Wang, Xian-An Xie, Xianrong Che, Wen-Zhen Lai +5 more

    2023Plant Biotechnology Journal34 citations Open access

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35. Reaction mechanism of homoprotocatechuate 2,3-dioxygenase with 4-nitrocatechol: implications for the role of substrate.

    G. Dong, Wen-Zhen Lai

    2014Journal of Physical Chemistry B28 citations

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36. A Single Site mutation (F429H) Converts the Enzyme CYP 2B4 into a Heme Oxygenase: A QM/MM Study

    D. Usharani, Costantino Zazza, Wen-Zhen Lai, Mukesh Chourasia +2 more

    2012Journal of the American Chemical Society28 citations Open access

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37. Generation of Carbon Radical from Iron-Hydride/Alkene: Exchange-Enhanced Reactivity Selects the Reactive Spin State

    Hao Jiang, Wen-Zhen Lai, Hui Chen

    2019ACS Catalysis27 citations

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38. Full-dimensional quantum dynamics of A-state photodissociation of ammonia: absorption spectra.

    Wen-Zhen Lai, Shi-Ying Lin, Daiqian Xie, Hua Guo

    2008Journal of Chemical Physics27 citations

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39. Structural, spectroscopic and theoretical studies of a vapochromic platinum(II) terpyridyl complex

    Rui Zhang, Zhen-Ning Liang, A. Han, Hao-Tian Wu +3 more

    201426 citations

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40. First-principles study of adsorption of methyl, coadsorption of methyl and hydrogen, and methane dissociation on Ni(100)

    Wen-Zhen Lai, Daiqian Xie, Dong-Hui Zhang

    200525 citations

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41. The reaction mechanism of allene oxide synthase: Interplay of theoretical QM/MM calculations and experimental investigations.

    Kyung-Bin Cho, Wen-Zhen Lai, M. Hamberg, C. Raman +1 more

    2011Archives of Biochemistry and Biophysics22 citations

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42. Effects of substrate, protein environment, and proximal ligand mutation on compound I and compound 0 of chloroperoxidase.

    Wen-Zhen Lai, Hui Chen, Kyung-Bin Cho, S. Shaik

    2009Journal of Physical Chemistry A22 citations

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43. Will P450cam Hydroxylate or Desaturate Alkanes? QM and QM/MM Studies

    Wen-Zhen Lai, Hui Chen, Shimrit Cohen, S. Shaik

    201121 citations

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44. Hydrogen bond-like equatorial C–H⋯O interactions in aqueous 1,3-dioxane: A combined high-pressure infrared and Raman spectroscopy study

    Hai-Chou Chang, Jyh-Chiang Jiang, Ching-Wei Chuang, Jui-San Lin +3 more

    200519 citations

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45. What kinds of ferryl species exist for compound II of chloroperoxidase? A dialog of theory with experiment.

    Wen-Zhen Lai, Hui Chen, S. Shaik

    2009Journal of Physical Chemistry B18 citations

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46. Mechanistic Insight into Peptidyl-Cysteine Oxidation by the Copper-Dependent Formylglycine-Generating Enzyme.

    Yao Wu, Cong Zhao, Yanzhuang Su, S. Shaik +1 more

    2022Angewandte Chemie17 citations

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47. QM/MM Calculations Reveal the Important Role of α-Heteroatom Substituents in Controlling Selectivity of Mononuclear Nonheme HppE-Catalyzed Reactions

    Jiarui Lu, Bin-Ju Wang, S. Shaik, Wen-Zhen Lai

    202017 citations

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48. Insights into the Reaction Mechanism of Aromatic Ring Cleavage by Homogentisate Dioxygenase: A Quantum Mechanical/Molecular Mechanical Study.

    Yue Qi, Jiarui Lu, Wen-Zhen Lai

    2016Journal of Physical Chemistry B16 citations Open access

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49. Mechanistic insights into a non-heme 2-oxoglutarate-dependent ethylene-forming enzyme: selectivity of ethylene-formation versusl-Arg hydroxylation.

    Junqin Xue, Jiarui Lu, Wen-Zhen Lai

    2019Physical Chemistry, Chemical Physics - PCCP15 citations

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50. Nonadiabatic dynamics of A-state photodissociation of ammonia: a four-dimensional wave packet study.

    Wen-Zhen Lai, Shi-Ying Lin, Daiqian Xie, Hua Guo

    2010Journal of Physical Chemistry A15 citations

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