Cao, ZeXing: search on Z-Library

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1

Adsorption and Dissociation of Ammonia on Graphene Oxides: A First-Principles Study

Tang, Shaobin, Cao, Zexing

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 956 KB

english, 2012

2

Self-optimizing diffusion quantum Monte Carlo calculation: the singlet-triplet splitting in CH2

Hongxin Huang, Zexing Cao, Lei Ming

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 700 KB

english, 1996

3

A Transferable Nonbonded Pairwise Force Field to Model Zinc Interactions in Metalloproteins

Wu, Ruibo, Lu, Zhenyu, Cao, Zexing, Zhang, Yingkai

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 5.88 MB

english, 2011

4

Time-domain Spectral Finite Element Method for Wave Propagation Analysis in Structures with Breathing Cracks

Yu, Zexing, Xu, Chao, Du, Fei, Cao, Shancheng, Gu, Liangxian

Journal:

Acta Mechanica Solida Sinica

Year:

2020

File:

PDF, 1.17 MB

2020

5

Effects of electron attachment on C5′O5′ and C1′N1 bond cleavages of pyrimidine nucleotides: A theoretical study

Hujun Xie, Ruibo Wu, Fei Xia, Zexing Cao

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 318 KB

english, 2008

6

Most stable structure of fullerene[20] and its novel activity toward addition of alkene: A theoretical study

Zhang, Congjie, Sun, Wenxiu, Cao, Zexing

Journal:

The Journal of Chemical Physics

Year:

2007

Language:

english

File:

PDF, 196 KB

english, 2007

7

Construction of ultra-coarse-grained model of protein with a Gō-like potential

Zhang, Yuwei, Cao, Zexing, Xia, Fei

Journal:

Chemical Physics Letters

Year:

2017

Language:

english

File:

PDF, 2.02 MB

english, 2017

8

A Description of Enzymatic Catalysis in N-Acetylhexosamine 1-Kinase: Concerted Mechanism of Two-Magnesium-Assistant GlcNAc Phosphorylation, Flexibility Behavior of Lid Motif upon Substrate Recognition, and Water-Assistant GlcNAc-1-P Release

Zhao, Yuan, She, Nai, Ma, Yiming, Wang, Chaojie, Cao, Zexing

Journal:

Year:

2018

Language:

english

File:

PDF, 4.06 MB

english, 2018

9

Skin damage among healthcare workers managing coronavirus disease-2019

Lan, Jiajia, Song, Zexing, Miao, Xiaoping, Li, Hang, Li, Yan, Dong, Liyun, Yang, Jing, An, Xiangjie, Zhang, Yamin, Yang, Liu, Zhou, Nuoya, Yang, Liu, Li, Jun, Cao, JingJiang, Wang, Jianxiu, Tao, Juan

Journal:

Journal of the American Academy of Dermatology

Year:

2020

Language:

english

File:

PDF, 286 KB

english, 2020

10

Proton-Shuttle-Assisted Heterolytic Carbon–Carbon Bond Cleavage and Formation

Zhou, Jingwei, Wu, Ruibo, Wang, Binju, Cao, Zexing, Yan, Honggao, Mo, Yirong

Journal:

Year:

2015

Language:

english

File:

PDF, 3.58 MB

english, 2015

11

Deprotonation Mechanism of NH4+ in the Escherichia coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations

Zexing Cao, Yirong Mo, Walter Thiel

Journal:

Angewandte Chemie International Edition

Year:

2007

Language:

english

File:

PDF, 492 KB

english, 2007

12

Dehydrogenation reactivities of bimetallic species (M = Pt, Rh) with different spin multiplicities toward NH3 in the gas phase: A density functional theory study

Jian Chen, Fei Xia, Zexing Cao, Menghai Lin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 794 KB

english, 2007

13

Potential energy surfaces and mechanisms for activation of ethane by gas-phase Pt+: A density functional study

Peng Ye, Q. Ye, Ganbing Zhang, Zexing Cao

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

14

The singly and doubly excited states of B2 and their spectra

Gousen Yan, Zexing Cao, Guoming Liang, Anmin Tian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1993

Language:

english

File:

PDF, 316 KB

english, 1993

15

Ab Initio Study on Ultrafast Excited-State Decay of Allopurinol Keto-N9H Tautomer from Gas Phase to Aqueous Solution

Guo, Xugeng, Zhao, Yuan, Cao, Zexing

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.48 MB

english, 2014

16

Erratum: “Electronic spectra of the linear polyyne cations HC[sub 2n]H[sup +] (n=2–8): An ab initio study” [J. Chem. Phys. 131, 144307 (2009)]

Zhang, Jinglai, Guo, Xugeng, Cao, Zexing

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 35 KB

english, 2009

17

Multiple correlations between spin crossover and fluorescence in a dinuclear compound

Tao, Jun, Wang, Chunfeng, Sun, Ming-Jun, Guo, Qi-Jie, Cao, Zexing, Zheng, Lansun

Journal:

Chemical Communications

Year:

2016

Language:

english

File:

PDF, 974 KB

english, 2016

18

Planar Tetracoordinate Silicons in Organic Molecules As CarbenoidâType Amphoteric Centers: A Computational Study

Zhang, Yuwei, Zhang, Caiyun, Cao, Zexing, Mo, Yirong

Journal:

Chemistry (Weinheim an der Bergstrasse, Germany)

Year:

2020

File:

PDF, 1.38 MB

2020

19

Deprotonation Mechanism of NH4+ in the Escherichia coli Ammonium Transporter AmtB: Insight from QM and QM/MM Calculations

Zexing Cao, Yirong Mo, Walter Thiel

Journal:

Angewandte Chemie

Year:

2007

Language:

english

File:

PDF, 491 KB

english, 2007

20

Effects of Chain Length and Au Spin-Orbit Coupling on 3(ππ*) Emission from Bridging Cn2− Units: Theoretical Characterization of Spin-Forbidden Radiative Transitions in Metal-Capped One-Dimensional Carbon Chains [H3PAu(CC)nAuPH3]

Zexing Cao, Qianer Zhang

Journal:

Chemistry - A European Journal

Year:

2004

Language:

english

File:

PDF, 118 KB

english, 2004

21

Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons

Shaobin Tang, Zexing Cao

Journal:

Computational Materials Science

Year:

2010

Language:

english

File:

PDF, 1.18 MB

english, 2010

22

Modeling the Active Sites in Metalloenzymes. 3. Density Functional Calculations on Models for [Fe]-Hydrogenase: Structures and Vibrational Frequencies of the Observed Redox Forms and the Reaction Mechanism at the Diiron Active Center

Cao, Zexing, Hall, Michael B.

Journal:

Journal of the American Chemical Society

Year:

2001

Language:

english

File:

PDF, 221 KB

english, 2001

23

Stabilization of anti-aromatic and strained five-membered rings with a transition metal

Zhu, Congqing, Li, Shunhua, Luo, Ming, Zhou, Xiaoxi, Niu, Yufen, Lin, Minglian, Zhu, Jun, Cao, Zexing, Lu, Xin, Wen, Tingbin, Xie, Zhaoxiong, Schleyer, Paul v. R., Xia, Haiping

Journal:

Nature Chemistry

Year:

2013

Language:

english

File:

PDF, 1.69 MB

english, 2013

24

Low-lying electronic states and molecular structure of Fe2O2

Cao, Zexing, Duran, Miquel, Solà, Miquel

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1998

Language:

english

File:

PDF, 112 KB

english, 1998

25

Sequential covalent bonding activation and general base catalysis: insight into N-heterocyclic carbene catalyzed formylation of N–H bonds using carbon dioxide and silane

Wang, Binju, Cao, Zexing

Journal:

Year:

2013

Language:

english

File:

PDF, 1.00 MB

english, 2013

26

EFFECTS OF STRUCTURAL MODIFICATION ON THE GROUND STATE OF METALLABENZENES: SINGLET VERSUS TRIPLET STATE

LIN, MINGLIAN, LI, PENGFEI, CAO, ZEXING

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 1.14 MB

english, 2011

27

Density functional theory study of the structures and stabilities of CuO and CuO3

Zexing Cao, Miquel Solà, Hui Xian, Miquel Duran, Qianer Zhang

Journal:

International Journal of Quantum Chemistry

Year:

2001

Language:

english

File:

PDF, 171 KB

english, 2001

28

Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase

Xin Zhang, Ruibo Wu, Lingchun Song, Yuchun Lin, Menghai Lin, Zexing Cao, Wei Wu, Yirong Mo

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 802 KB

english, 2009

29

Theoretical study of dissociative potential energy curves and photodissociation mechanisms of the Mg+–pyridine complex in the low-lying states

Cong Guo, Zexing Cao, Qianer Zhang

Journal:

Chemical Physics Letters

Year:

2004

Language:

english

File:

PDF, 227 KB

english, 2004

30

Theoretical studies on structures and electronic spectra of linear carbon chains C2nH+ (n = 1−5)

Jinglai Zhang, Yonghong Li, Junfeng Li, Xing Chen, Zexing Cao

Journal:

International Journal of Quantum Chemistry

Year:

2009

Language:

english

File:

PDF, 207 KB

english, 2009

31

Is the FeC cluster linear? Theoretical study of the equilibrium structure and bonding of FeC

Zexing Cao, Qianer Zhang

Journal:

International Journal of Quantum Chemistry

Year:

2003

Language:

english

File:

PDF, 88 KB

english, 2003

32

The low-lying electronic states and harmonic vibrational frequencies of HCB, HBC, HCB− and HBC−

Zexing Cao, Jinglai Zhang, Anmin Tian, Guosen Yan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 504 KB

english, 1995

33

Density Functional Characterization of Reactions of Bimetallic Carbenes PtMCH 2+ (M = Pt, Au) with NH 3 in the Gas Phase

Xia, Fei, Chen, Jian, Zeng, Kuo, Cao, Zexing

Journal:

Organometallics

Year:

2005

Language:

english

File:

PDF, 429 KB

english, 2005

34

Electronic and Optical Properties of Low-Dimensional B 2 CN Nanomaterials from First Principles

Liang, Jinxia, Tang, Shaobin, Cao, Zexing

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 4.35 MB

english, 2011

35

Theoretical studies on absorption, emission, and resonance Raman spectra of Coumarin 343 isomers

Wu, Wenpeng, Cao, Zexing, Zhao, Yi

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 981 KB

english, 2012

36

Structure and stability of binary transition-metal clusters (NbCo)[sub n] (n≤5): A relativistic density-functional study

Wang, Xian, Cao, Zexing, Lu, Xin, Lin, Menghai, Zhang, Qianer

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 1.33 MB

english, 2005

37

Electronic spectra of heteroatom-containing isoelectronic carbon chains C[sub 2n]S and C[sub 2n]Cl[sup +] (n=1–5)

Zhang, Jinglai, Wu, Wenpeng, Wang, Lianbin, Cao, Zexing

Journal:

The Journal of Chemical Physics

Year:

2006

Language:

english

File:

PDF, 372 KB

english, 2006

38

A Comprehensive Understanding of Enzymatic Catalysis by Hydroxynitrile Lyases with S Stereoselectivity from the α/β-Hydrolase Superfamily: Revised Role of the Active-Site Lysine and Kinetic Behavior of Substrate Delivery and Sequential Product Release

Zhao, Yuan, Chen, Nanhao, Wang, Chaojie, Cao, Zexing

Journal:

Year:

2016

Language:

english

File:

PDF, 5.87 MB

english, 2016

39

Diels–Alder reactions of graphene oxides: greatly enhanced chemical reactivity by oxygen-containing groups

Tang, Shaobin, Wu, Weihua, Liu, Liangxian, Cao, Zexing, Wei, Xiaoxuan, Chen, Zhongfang

Journal:

Physical Chemistry Chemical Physics

Year:

2017

Language:

english

File:

PDF, 1.55 MB

english, 2017

40

An ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F

Zexing Cao, Hui Xian, Wei Wu, Qianer Zhang

Journal:

Chemical Physics

Year:

1999

Language:

english

File:

PDF, 75 KB

english, 1999

41

Active versus Passive Substituent Participation in the Auxiliary-Mediated Asymmetric Synthesis of an Octahedral Metal Complex

Liang-An Chen, Jiajia Ma, Dr. Mehmet Ali Celik, Hong-Lang Yu, Prof. Zexing Cao, Prof. Dr. Gernot Frenking, Prof. Lei Gong, Prof. Dr. Eric Meggers

Journal:

Chemistry – An Asian Journal

Year:

2012

Language:

english

File:

PDF, 619 KB

english, 2012

42

Chemical synthesis of lactic acid from cellulose catalysed by lead(II) ions in water

Wang, Yanliang, Deng, Weiping, Wang, Binju, Zhang, Qinghong, Wan, Xiaoyue, Tang, Zhenchen, Wang, Ye, Zhu, Chun, Cao, Zexing, Wang, Guichang, Wan, Huilin

Journal:

Nature Communications

Year:

2013

Language:

english

File:

PDF, 297 KB

english, 2013

43

Electronic Spectra of Linear Isoelectronic Clusters C 2 n +1 S and C 2 n +1 Cl + ( n = 0−4): An ab Initio Study

Zhang, Jinglai, Wu, Wenpeng, Wang, Lianbin, Chen, Xing, Cao, Zexing

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 95 KB

english, 2006

44

Editorial

Mo, Yirong, Wu, Wei, Cao, Zexing

Journal:

Journal of Computational Chemistry

Year:

2019

Language:

english

File:

PDF, 134 KB

english, 2019

45

Theoretical study on reactions of O3+ and N2: novel routes to dinitrogen bond activation

Jun Zhu, Zexing Cao, Qianer Zhang

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 193 KB

english, 2003

46

Linear and nonlinear feature of electronic excitation energy in carbon chains HC2n+1H and HC2nH

Congjie Zhang, Zexing Cao, Haishun Wu, Qianer Zhang

Journal:

International Journal of Quantum Chemistry

Year:

2004

Language:

english

File:

PDF, 159 KB

english, 2004

47

Theoretical studies on structures and electronic spectra of linear HC2n+1H+ (n = 2–7)

Jinglai Zhang, Xugeng Guo, Zexing Cao

Journal:

International Journal of Mass Spectrometry

Year:

2010

Language:

english

File:

PDF, 287 KB

english, 2010

48

Zigzag Boron−Carbon Nanotubes with Quasi-planar Tetracoordinate Carbons

Zhang, Congjie, Sun, Wenxiu, Cao, Zexing

Journal:

Journal of the American Chemical Society

Year:

2008

Language:

english

File:

PDF, 189 KB

english, 2008

49

Theoretical Study on the Singlet Excited State of Pterin and Its Deactivation Pathway †

Chen, Xing, Xu, Xuefei, Cao, Zexing

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 389 KB

english, 2007

50

Theoretical studies on the vibrationally-resolved absorption and fluorescence spectra of H-Pyrene+ and H-Coronene+

Li, JunFeng, Tian, GuanJun, Luo, Yi, Cao, ZeXing

Journal:

Chemical Physics Letters

Year:

2015

Language:

english

File:

PDF, 1.07 MB

english, 2015

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