Wenzhen Lai

发表

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

Dong H. Zhang, D. Xie, Wenzhen Lai, 2005 .

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?

S. Shaik, J. Yao, Hui Chen, 2012, Journal of chemical theory and computation.

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

S. Shaik, Hui Chen, Wenzhen Lai, 2009, Chemistry.

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

Hui Chen, Wenzhen Lai, Hao Jiang, 2019, ACS Catalysis.

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

S. Shaik, J. Yao, Hui Chen, 2012, The journal of physical chemistry letters.

Catalytic water oxidation at single metal sites

Pingwu Du, Wenzhen Lai, Rui Cao, 2012 .

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

Wenzhen Lai, Rui Cao, Haitao Lei, 2016, Angewandte Chemie.

Reactivity and Mechanism Studies of Hydrogen Evolution Catalyzed by Copper Corroles

Wenzhen Lai, Rui Cao, Haitao Lei, 2015 .

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

Hui Chen, Wenzhen Lai, Jiarui Lu, 2019, Angewandte Chemie.

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

Pingwu Du, Wenzhen Lai, Rui Zhang, 2014 .

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

Pingwu Du, Fengwang Li, Wenzhen Lai, 2014, Physical chemistry chemical physics : PCCP.

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

S. Shaik, Hui Chen, Wenzhen Lai, 2011, The journal of physical chemistry. B.

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

Hui Chen, Yong Wang, Sason Shaik, 2011, Journal of the American Chemical Society.

Improving thermoelectric properties of Cu2O powder via interface modification

Wenzhen Lai, Yuli Xue, N. Tong, 2022, Solid State Communications.

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

L. Skibsted, C. Chen, Wenzhen Lai, 2012, The journal of physical chemistry. B.

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

S. Shaik, Hui Chen, Wenzhen Lai, 2009, The journal of physical chemistry. A.

Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way

S. Shaik, Hui Chen, Wenzhen Lai, 2012 .

High-pressure Raman studies on aqueous protonated thiazole: presence of charge-enhanced C-H...O hydrogen bonds.

Wenzhen Lai, Jyh‐Chiang Jiang, Wei-Cheng Tsai, 2005, The journal of physical chemistry. B.

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

Wenzhen Lai, Rui Cao, Yizhen Wu, 2015, Inorganic chemistry.

Rui Cao, Wei Zhang, Wenzhen Lai, 2017, Chemical reviews.

Monophenolase and catecholase activity of Aspergillus oryzae catechol oxidase: insights from hybrid QM/MM calculations.

Wenzhen Lai, Hao Jiang, 2020, Organic & biomolecular chemistry.

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

S. Shaik, J. Yao, Hui Chen, 2012, Journal of chemical theory and computation.

Mechanistic Insight into the O–O Bond Activation by Manganese Corrole Complexes

Wenzhen Lai, Jiang-Tsu Yu, Jiang-Guo Yu, 2021, Topics in Catalysis.

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

T. Marks, Wenzhen Lai, Yuan-jiang Pan, 2017, Nature chemistry.

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

S. Shaik, Shimrit Cohen, Hui Chen, 2011 .

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

S. Shaik, Wenzhen Lai, Binju Wang, 2020 .

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

S. Shaik, K. Dubey, Wenzhen Lai, 2016, Journal of the American Chemical Society.

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

S. Shaik, Hui Chen, Wenzhen Lai, 2010, Chemphyschem : a European journal of chemical physics and physical chemistry.

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

S. Shaik, Hui Chen, Wenzhen Lai, 2012, Angewandte Chemie.

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

Hua Guo, D. Xie, Wenzhen Lai, 2008, The Journal of chemical physics.

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

D. Xie, Wenzhen Lai, Wuying Huang, 2008 .

A single-site mutation (F429H) converts the enzyme CYP 2B4 into a heme oxygenase: a QM/MM study.

S. Shaik, L. Waskell, Wenzhen Lai, 2012, Journal of the American Chemical Society.

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

Wenzhen Lai, Jiarui Lu, Junqin Xue, 2019, Physical chemistry chemical physics : PCCP.

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

S. Shaik, Hui Chen, Wenzhen Lai, 2009, The journal of physical chemistry. B.

Intermolecular Hydrogen Bonding and Structures in 1,3‐Dioxane/D2O Mixtures Studied by High‐Pressure Raman Spectroscopy

Wenzhen Lai, Jyh‐Chiang Jiang, Sheng-Hsien Lin, 2005 .

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

S. Shaik, Wenzhen Lai, 2011, Journal of the American Chemical Society.

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

Wenzhen Lai, M. Tang, Hui Chen, 2023, Plant biotechnology journal.

The auxin-inducible phosphate transporter AsPT5 mediates phosphate transport and is indispensable for arbuscule formation in Chinese milk vetch at moderately high phosphate supply.

Bin Zhao, Wenzhen Lai, Xiaoning Fan, 2020, Environmental microbiology.

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

A. Datye, Hua Guo, Gregory K. Smith, 2011 .

A first-principles potential energy surface and vibrational states for hydrogen on Cu(100).

Jinlong Yang, Dong H. Zhang, D. Xie, 2004, The Journal of chemical physics.

A DFT investigation of potential energy surface and vibrational properties of hydrogen adsorbed on the Rh(1 1 1) surface

D. Xie, Wenzhen Lai, 2004 .

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

S. Shaik, Yong Wang, Hui Chen, 2010, Accounts of chemical research.

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

Wenzhen Lai, M. Tang, Hui Chen, 2022, The New phytologist.

A tutorial for understanding chemical reactivity through the valence bond approach.

S. Shaik, Hui Chen, Wenzhen Lai, 2014, Chemical Society reviews.

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

S. Shaik, Hui Chen, Wenzhen Lai, 2010 .

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

S. Shaik, Hui Chen, Wenzhen Lai, 2012, Journal of chemical theory and computation.

FIRST-PRINCIPLES STUDY OF ADSORPTION OF CN ON Cu(111)

D. Xie, Wenzhen Lai, H. Ran, 2007 .

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

Y. Qi, Wenzhen Lai, Jiarui Lu, 2016, The journal of physical chemistry. B.

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

Wenzhen Lai, G. Dong, 2014, The journal of physical chemistry. B.

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

S. Shaik, Wenzhen Lai, G. Dong, 2013 .

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

Wei Zhang, Wenzhen Lai, Dingyi Guo, 2017, Inorganic chemistry.

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

Wenzhen Lai, Jyh‐Chiang Jiang, Sheng-Hsien Lin, 2005 .

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

Hui Chen, Sason Shaik, S. Shaik, 2010 .

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

M. Hamberg, S. Shaik, Wenzhen Lai, 2011, Archives of biochemistry and biophysics.

Mechanistic insights into dioxygen activation by a manganese corrole complex: a broken-symmetry DFT study

Wenzhen Lai, Jiang-Guo Yu, 2021, RSC advances.

Mechanistic insights into ring cleavage of hydroquinone by PnpCD from quantum mechanical/molecular mechanical calculations.

Wenzhen Lai, Jiarui Lu, Senzhi Li, 2019, Organic & biomolecular chemistry.

β-Carotene As a Lipophilic Scavenger of Nitric Oxide.

L. Skibsted, Wenzhen Lai, Jianping Zhang, 2014, The journal of physical chemistry. B.

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

S. Shaik, J. Yao, Hui Chen, 2011, Journal of chemical theory and computation.

A DFT INVESTIGATION OF SULFUR ADSORPTION ON Ir(100)

D. Xie, Wenzhen Lai, Wuying Huang, 2007 .

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

Wenzhen Lai, Jiarui Lu, Xudan Song, 2017, Physical chemistry chemical physics : PCCP.

Mechanistic Insights into a Stibene Cleavage Oxygenase NOV1 from Quantum Mechanical/Molecular Mechanical Calculations

Wenzhen Lai, Jiarui Lu, 2019, ChemistryOpen.

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

Wenzhen Lai, G. Dong, Jiarui Lu, 2016 .

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

S. Shaik, M. Ikeda-Saito, Hui Chen, 2010, Journal of the American Chemical Society.

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

S. Shaik, Wenzhen Lai, Cong Zhao, 2022, Angewandte Chemie.

Reaction mechanism of cobalt-substituted homoprotocatechuate 2,3-dioxygenase: a QM/MM study.

Wenzhen Lai, G. Dong, Lili Cao, 2015, The journal of physical chemistry. B.

Ligand-Promoted Rh(I)-Catalyzed C2-Selective C-H Alkenylation and Polyenylation of Imidazoles with Alkenyl Carboxylic Acids.

Lijin Xu, Wenzhen Lai, P. Walsh, 2022, Chemistry.