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1

β-Carotene As a Lipophilic Scavenger of Nitric Oxide

Han, Rui-Min, Cheng, Hong, Feng, Ruopei, Li, Dan-Dan, Lai, Wenzhen, Zhang, Jian-Ping, Skibsted, Leif H.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.25 MB

english, 2014

2

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

Zhang, Wei, Lai, Wenzhen, Cao, Rui

Journal:

Chemical Reviews

Year:

2016

Language:

english

File:

PDF, 16.70 MB

english, 2016

3

Enhanced Reactivities of Iron(IV)-Oxo Porphyrin π-Cation Radicals in Oxygenation Reactions by Electron-Donating Axial Ligands

Yaeun Kang, Hui Chen, Yu Jin Jeong, Wenzhen Lai, Eun Hae Bae, Sason Shaik, Wonwoo Nam

Journal:

Chemistry - A European Journal

Year:

2009

Language:

english

File:

PDF, 583 KB

english, 2009

4

Oriented Electric Fields Accelerate Diels–Alder Reactions and Control the endo/exo Selectivity

Rinat Meir, Hui Chen, Wenzhen Lai, Sason Shaik

Journal:

Year:

2010

Language:

english

File:

PDF, 349 KB

english, 2010

5

First-principles study of adsorption of methyl, coadsorption of methyl and hydrogen, and methane dissociation on Ni(1 0 0)

Wenzhen Lai, Daiqian Xie, Dong Hui Zhang

Journal:

Surface Science

Year:

2005

Language:

english

File:

PDF, 334 KB

english, 2005

6

First-principles study of decomposition of NH3 on Ir(1 0 0)

Wuying Huang, Wenzhen Lai, Daiqian Xie

Journal:

Surface Science

Year:

2008

Language:

english

File:

PDF, 357 KB

english, 2008

7

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

Gregory K. Smith, Sen Lin, Wenzhen Lai, Abhaya Datye, Daiqian Xie, Hua Guo

Journal:

Surface Science

Year:

2011

Language:

english

File:

PDF, 1.46 MB

english, 2011

8

EIS study on passive films of AISI 304 stainless steel in oxygenous sulfuric acid solution

Weiya Lai, Wenzhen Zhao, Feng Wang, Chengzhu Qi, Jun Zhang

Journal:

Surface and Interface Analysis

Year:

2009

Language:

english

File:

PDF, 365 KB

english, 2009

9

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

Wenzhen Lai, Daiqian Xie

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 929 KB

english, 2004

10

Structures and vibrational frequencies of CO adlayers on Rh(111) surface

Haiyan Xiao, Wenzhen Lai, Daiqian Xie, Guosen Yan

Journal:

Science China Chemistry

Year:

2003

Language:

english

File:

PDF, 269 KB

english, 2003

11

Wasserstoffatomabstraktion von A bis Y: Reaktionsmuster nach der Valenzstrukturtheorie

Dr. Wenzhen Lai, Dr. Chunsen Li, Prof. Dr. Hui Chen, Prof. Dr. Sason Shaik

Journal:

Angewandte Chemie

Year:

2012

Language:

german

File:

PDF, 2.19 MB

german, 2012

12

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

Dr. Wenzhen Lai, Dr. Chunsen Li, Prof. Dr. Hui Chen, Prof. Dr. Sason Shaik

Journal:

Angewandte Chemie International Edition

Year:

2012

Language:

english

File:

PDF, 2.19 MB

english, 2012

13

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

Usharani, Dandamudi, Zazza, Costantino, Lai, Wenzhen, Chourasia, Mukesh, Waskell, Lucy, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2012

Language:

english

File:

PDF, 1.37 MB

english, 2012

14

Can Ferric-Superoxide Act as a Potential Oxidant in P450cam? QM/MM Investigation of Hydroxylation, Epoxidation, and Sulfoxidation

Lai, Wenzhen, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 2.56 MB

english, 2011

15

Perferryl FeV–Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States?

Chen, Hui, Lai, Wenzhen, Yao, Jiannian, Shaik, Sason

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.06 MB

english, 2011

16

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?

Kang, Runhua, Lai, Wenzhen, Yao, Jiannian, Shaik, Sason, Chen, Hui

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 1.16 MB

english, 2012

17

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

Wenzhen Lai, Chunsen Li, Hui Chen, Sason Shaik

Journal:

Year:

2012

File:

PDF, 18 KB

2012

18

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

Kyung-Bin Cho, Wenzhen Lai, Mats Hamberg, C.S. Raman, Sason Shaik

Journal:

Archives of Biochemistry and Biophysics

Year:

2011

Language:

english

File:

PDF, 1.42 MB

english, 2011

19

The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs

Shaik, Sason, Lai, Wenzhen, Chen, Hui, Wang, Yong

Journal:

Accounts of Chemical Research

Year:

2010

Language:

english

File:

PDF, 3.32 MB

english, 2010

20

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

Chen, Hui, Cho, Kyung-Bin, Lai, Wenzhen, Nam, Wonwoo, Shaik, Sason

Journal:

Journal of Chemical Theory and Computation

Year:

2012

Language:

english

File:

PDF, 642 KB

english, 2012

21

Catalytic water oxidation at single metal sites

Cao, Rui, Lai, Wenzhen, Du, Pingwu

Journal:

Energy & Environmental Science

Year:

2012

Language:

english

File:

PDF, 1.48 MB

english, 2012

22

The Directive of the Protein: How Does Cytochrome P450 Select the Mechanism of Dopamine Formation?

Schyman, Patric, Lai, Wenzhen, Chen, Hui, Wang, Yong, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 4.06 MB

english, 2011

23

Enzymatic Ring-Opening Mechanism of Verdoheme by the Heme Oxygenase: A Combined X-ray Crystallography and QM/MM Study

Lai, Wenzhen, Chen, Hui, Matsui, Toshitaka, Omori, Kohei, Unno, Masaki, Ikeda-Saito, Masao, Shaik, Sason

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 769 KB

english, 2010

24

Effects of Substrate, Protein Environment, and Proximal Ligand Mutation on Compound I and Compound 0 of Chloroperoxidase †

Lai, Wenzhen, Chen, Hui, Cho, Kyung-Bin, Shaik, Sason

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 440 KB

english, 2009

25

Multireference and Multiconfiguration Ab Initio Methods in Heme-Related Systems: What Have We Learned So Far?

Chen, Hui, Lai, Wenzhen, Shaik, Sason

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 1.40 MB

english, 2011

26

Hydroxyl Radical Reaction with trans -Resveratrol: Initial Carbon Radical Adduct Formation Followed by Rearrangement to Phenoxyl Radical

Li, Dan-Dan, Han, Rui-Min, Liang, Ran, Chen, Chang-Hui, Lai, Wenzhen, Zhang, Jian-Ping, Skibsted, Leif H.

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 1.49 MB

english, 2012

27

A tutorial for understanding chemical reactivity through the valence bond approach

Usharani, Dandamudi, Lai, Wenzhen, Li, Chunsen, Chen, Hui, Danovich, David, Shaik, Sason

Journal:

Chemical Society Reviews

Year:

2014

Language:

english

File:

PDF, 4.30 MB

english, 2014

28

Multiple Low-Lying States for Compound I of P450 cam and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations

Chen, Hui, Song, Jinshuai, Lai, Wenzhen, Wu, Wei, Shaik, Sason

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 2.23 MB

english, 2010

29

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

Chen, Hui, Lai, Wenzhen, Shaik, Sason

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.84 MB

english, 2010

30

Will P450 cam Hydroxylate or Desaturate Alkanes? QM and QM/MM Studies

Lai, Wenzhen, Chen, Hui, Cohen, Shimrit, Shaik, Sason

Journal:

The Journal of Physical Chemistry Letters

Year:

2011

Language:

english

File:

PDF, 2.69 MB

english, 2011

31

What Kinds of Ferryl Species Exist for Compound II of Chloroperoxidase? A Dialog of Theory with Experiment

Lai, Wenzhen, Chen, Hui, Shaik, Sason

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 1.29 MB

english, 2009

32

First-Principles Study of K and Cs Adsorbed on Pd(111)

Lai, Wenzhen, Xie, Daiqian

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 260 KB

english, 2006

33

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

Lai, Wenzhen, Cao, Rui, Dong, Geng, Shaik, Sason, Yao, Jiannian, Chen, Hui

Journal:

The Journal of Physical Chemistry Letters

Year:

2012

Language:

english

File:

PDF, 1022 KB

english, 2012

34

Reaction Mechanism of Homoprotocatechuate 2,3-Dioxygenase with 4-Nitrocatechol: Implications for the Role of Substrate

Dong, Geng, Lai, Wenzhen

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 2.35 MB

english, 2014

35

Nonadiabatic Dynamics of Ã -State Photodissociation of Ammonia: A Four-Dimensional Wave Packet Study †

Lai, Wenzhen, Lin, Shi Ying, Xie, Daiqian, Guo, Hua

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 532 KB

english, 2010

36

External Electric Field Can Control the Catalytic Cycle of Cytochrome P450 cam : A QM/MM Study

Lai, Wenzhen, Chen, Hui, Cho, Kyung-Bin, Shaik, Sason

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 1.95 MB

english, 2010

37

A first-principles study of K adsorption on Pb(111)

Lai, Wenzhen, Huang, Wuying, Xie, Daiqian

Journal:

Physical Chemistry Chemical Physics

Year:

2008

Language:

english

File:

PDF, 731 KB

english, 2008

38

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

Zhang, Rui, Liang, Zhenning, Han, Ali, Wu, Haotian, Du, Pingwu, Lai, Wenzhen, Cao, Rui

Journal:

Year:

2014

Language:

english

File:

PDF, 5.12 MB

english, 2014

39

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

Dong, Geng, Shaik, Sason, Lai, Wenzhen

Journal:

Chemical Science

Year:

2013

Language:

english

File:

PDF, 861 KB

english, 2013

40

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

Lai, Wenzhen, Xie, Daiqian, Yang, Jinlong, Zhang, Dong Hui

Journal:

The Journal of Chemical Physics

Year:

2004

Language:

english

File:

PDF, 642 KB

english, 2004

41

First-principles potential energy surfaces and vibrational states of H∕Rh(111) at 0.25 and 1 monolayer coverages

Ke, Zhihong, Lai, Wenzhen, Xie, Daiqian, Zhang, Dong Hui

Journal:

Journal of Applied Physics

Year:

2006

Language:

english

File:

PDF, 371 KB

english, 2006

42

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

LAI, WENZHEN, RAN, HONG, XIE, DAIQIAN

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 472 KB

english, 2007

43

A DFT INVESTIGATION OF SULFUR ADSORPTION ON Ir(100)

HUANG, WUYING, LAI, WENZHEN, XIE, DAIQIAN

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2007

Language:

english

File:

PDF, 879 KB

english, 2007

44

Reaction Mechanism of Cobalt-Substituted Homoprotocatechuate 2,3-Dioxygenase: A QM/MM Study

Cao, Lili, Dong, Geng, Lai, Wenzhen

Journal:

Journal of Physical Chemistry B

Year:

2015

Language:

english

File:

PDF, 5.24 MB

english, 2015

45

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

Han, Yongzhen, Wu, Yizhen, Lai, Wenzhen, Cao, Rui

Journal:

Inorganic Chemistry

Year:

2015

Language:

english

File:

PDF, 2.99 MB

english, 2015

46

Full-dimensional quantum dynamics of Ã-state photodissociation of ammonia: Absorption spectra

Lai, Wenzhen, Lin, Shi Ying, Xie, Daiqian, Guo, Hua

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 771 KB

english, 2008

47

Reactivity and Mechanism Studies of Hydrogen Evolution Catalyzed by Copper Corroles

Lei, Haitao, Fang, Huayi, Han, Yongzhen, Lai, Wenzhen, Fu, Xuefeng, Cao, Rui

Journal:

Year:

2015

Language:

english

File:

PDF, 2.18 MB

english, 2015

48

Synthesis and Characterization of Walnut Peptides-Zinc Complex and Its Antiproliferative Ability against Human Breast Carcinoma Cells through Induction of Apoptosis

Liao, Wenzhen, Lai, Ting, Chen, Luying, Fu, Junning, Sreenivasan, Sreeprasad T, yu, zhiqiang, Ren, Jiaoyan

Journal:

Journal of Agricultural and Food Chemistry

Year:

2016

Language:

english

File:

PDF, 1.93 MB

english, 2016

49

Insights into the Reaction Mechanism of Aromatic Ring-Cleavage by Homogentisate Dioxygenase: A QM/MM Study

Qi, Yue, Lu, Jiarui, Lai, Wenzhen

Journal:

Journal of Physical Chemistry B

Year:

2016

Language:

english

File:

PDF, 4.63 MB

english, 2016

50

Insights into the Mechanism of Aromatic Ring-Cleavage of Noncatecholic Compound 2-Aminophenol by Aminophenol Dioxygenase: A QM/MM Study

Dong, Geng, Lu, Jiarui, Lai, Wenzhen

Journal:

Year:

2016

Language:

english

File:

PDF, 2.94 MB

english, 2016