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1

Why Iron? A Spin-Polarized Conceptual Density Functional Theory Study on Metal-Binding Specificity of Porphyrin

Feng, Xin-Tian, Yu, Jian-Guo, Liu, Ruo-Zhuang, Lei, Ming, Fang, Wei-Hai, Proft, Frank De, Liu, Shubin

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.37 MB

english, 2010

2

Early-Time Excited-State Relaxation Dynamics of Iridium Compounds: Distinct Roles of Electron and Hole Transfer

Liu, Xiang-Yang, Zhang, Ya-Hui, Fang, Wei-Hai, Cui, Ganglong

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 3.55 MB

english, 2018

3

Quantum Trajectory Mean-Field Method for Nonadiabatic Dynamics in Photochemistry

Shen, Lin, Tang, Diandong, Xie, Bin Bin, Fang, Wei-Hai

Journal:

Journal of Physical Chemistry A

Year:

2019

Language:

english

File:

PDF, 787 KB

english, 2019

4

Theories and Applications of Mixed Quantum-Classical Non-adiabatic Dynamics

Gao, Liang-hui, Xie, Bin-bin, Fang, Wei-hai

Journal:

Chinese Journal of Chemical Physics

Year:

2018

Language:

english

File:

PDF, 2.34 MB

english, 2018

5

Photoinduced Carrier Dynamics at the Interface of Pentacene and Molybdenum Disulfide

Xie, Xiao-Ying, Liu, Xiangyang, Fang, Qiu, Fang, Wei-Hai, Cui, Ganglong

Journal:

Journal of Physical Chemistry A

Year:

2019

File:

PDF, 3.20 MB

2019

6

The Crucial Role of the S1/T2/T1 Intersection in the Relaxation Dynamics of Aromatic Carbonyl Compounds upon n→π* Excitation

Wei-Hai Fang, David Lee Phillips

Journal:

Year:

2002

Language:

english

File:

PDF, 200 KB

english, 2002

7

Time-Resolved Resonance Raman Spectroscopy and Density Functional Study of 2-Fluorenylnitrene and Its Dehydroazepine Products

Shing Yau Ong, Peizhi Zhu, Yuen Fan Poon, King Hung Leung, Wei-Hai Fang, David Lee Phillips

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 159 KB

english, 2002

8

Semiempirical prediction of the hyperpolarizabilities for cyanovinyl-substituted donor-acceptor molecules

Zhao Cun-Yuan, Zhang Yong, Fang Wei-Hai, You Xiao-Zeng

Journal:

Chinese Journal of Chemistry

Year:

1996

Language:

english

File:

PDF, 400 KB

english, 1996

9

Multireference Calculation of the Photodissociation of Benzyl Chloride

Jun Cao, Ya-Jun Liu, Wei-Hai Fang

Journal:

Chinese Journal of Chemistry

Year:

2007

Language:

english

File:

PDF, 104 KB

english, 2007

10

Theoretical Study of the Low-Lying Excited States of Butoxy Radicals and Non-Radiative Decay Routes

Ling LIN, Li-Li ZU, Wei-Hai FANG, Jian-Guo YU, Ruo-Zhuang LIU

Journal:

Chinese Journal of Chemistry

Year:

2007

Language:

english

File:

PDF, 177 KB

english, 2007

11

Spin-Orbit Ab Initio Investigation of the Ultraviolet Photolysis of Diiodomethane

Ya-Jun Liu, Luca De Vico, Roland Lindh, Wei-Hai Fang

Journal:

Year:

2007

Language:

english

File:

PDF, 269 KB

english, 2007

12

Intrinsic Property of Flavin Mononucleotide Controls its Optical Spectra in Three Redox States

Dr. Yue-jie Ai, Guangjun Tian, Dr. Rong-zhen Liao, Qiong Zhang, Prof. Dr. Wei-hai Fang, Prof. Yi Luo

Journal:

Year:

2011

Language:

english

File:

PDF, 443 KB

english, 2011

13

Theoretical studies on pyridoxal 5′-phosphate-dependent transamination of α-amino acids

Rong-Zhen Liao, Wan-Jian Ding, Jian-Guo Yu, Wei-Hai Fang, Ruo-Zhuang Liu

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 595 KB

english, 2008

14

Theoretical study on unimolecular reactions of formyl cyanide

Wei-hai Fang, Ruo-zhuang Liu, Xiao-zeng You

Journal:

Chemical Physics Letters

Year:

1994

Language:

english

File:

PDF, 395 KB

english, 1994

15

A theoretical study on the low-lying electronic states of the Li2H molecule

Wei-hai Fang, Xiao-zeng You, Zhen Yin

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 395 KB

english, 1995

16

Theoretical studies on photolysis and pyrolysis of isocyanic acid

Wei-Hai Fang, Xiao-Zeng You, Zhen Yin

Journal:

Chemical Physics Letters

Year:

1995

Language:

english

File:

PDF, 432 KB

english, 1995

17

Ab initio study on the structures and properties of trans-p-coumaric acid in low-lying electronic states

Quan-Song Li, Wei-Hai Fang

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 192 KB

english, 2005

18

A combined DFT and CCSD(T) study on electronic structures and stability of the M2(η5-CpX)2 (M = Zn and Cd, CpX = C5Me5 and C5H5) complexes

Zhi-Zhong Xie, Wei-Hai Fang

Journal:

Chemical Physics Letters

Year:

2005

Language:

english

File:

PDF, 195 KB

english, 2005

19

Spin–orbit ab initio investigation of the photodissociation of CH2Cl2

Hong-Yan Xiao, Ya-Jun Liu, Jian-Guo Yu, Wei-Hai Fang

Journal:

Chemical Physics Letters

Year:

2007

Language:

english

File:

PDF, 240 KB

english, 2007

20

Reaction mechanism of the binuclear zinc enzyme glyoxalase II – A theoretical study

Shi-Lu Chen, Wei-Hai Fang, Fahmi Himo

Journal:

Journal of Inorganic Biochemistry

Year:

2009

Language:

english

File:

PDF, 678 KB

english, 2009

21

Theoretical studies on unimolecular reactions of thioacetaldehyde

Wan-Jian Ding, Wei-Hai Fang, Ruo-Zhuang Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 445 KB

english, 2004

22

Electrophosphorescent divalent osmium and ruthenium complexes: A density functional theory investigation of their electronic and spectroscopic properties

Zhi-Zhong Xie, Wei-Hai Fang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2005

Language:

english

File:

PDF, 321 KB

english, 2005

23

Density functional theory investigation of the photodissociation channels of acetophenone

Hong-Yan Xiao, Ya-Jun Liu, Wei-Hai Fang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2007

Language:

english

File:

PDF, 370 KB

english, 2007

24

An ab initio study on photodissociation of acetone

Dan Liu, Wei-Hai Fang, Xiao-Yuan Fu

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 129 KB

english, 2000

25

Ab initio studies toward understanding photoisomerization of acrylic acid in the gas phase

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 713 KB

english, 2000

26

An ab initio study of potential energy surfaces of CH3COCN dissociation on the low-lying states

Wan-Jian Ding, Wei-Hai Fang, Ruo-Zhuang Liu

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 156 KB

english, 2002

27

Norrish I vs II reactions of butanal: a combined CASSCF, DFT and MP2 study

Xue-Bo Chen, Wei-Hai Fang

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 832 KB

english, 2002

28

Theoretical studies on structures and reactivity of 8-hydroxyquinoline and its one-water complex in the ground and excited states

Quan-Song Li, Wei-Hai Fang

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 806 KB

english, 2003

29

A combined CASSCF and TDDFT study on the structures and properties of formyl cyanide in low-lying electronic states

Wan-Jian Ding, Wei-Hai Fang, Ruo-Zhuang Liu

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 284 KB

english, 2003

30

Equilibrium geometry of the HCCP triplet ground state: phospho-carbene, phospho-allene or phosphorene? A combined density functional and ab initio study

Guo-Quan Shao, Wei-Hai Fang

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 229 KB

english, 1998

31

Theoretical study on unimolecular reactions of thioformyl cyanide

Wan-Jian Ding, Wei-Hai Fang, Ruo-Zhuang Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 325 KB

english, 2003

32

An accurate prediction of adiabatic excitation energies to the low-lying electronic states for acetophenone and the related carbonyl compounds

Yu-Wen Wang, Hong-Yuan He, Wei-Hai Fang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 189 KB

english, 2003

33

Exploring concerted effects of base pairing and stacking on the excited-state nature of DNA oligonucleotides by DFT and TD-DFT studies

Yue-Jie Ai, Gang-Long Cui, Qiu Fang, Wei-Hai Fang, Yi Luo

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 913 KB

english, 2011

34

Theoretical study on the photodecarboxylation reaction of methacrylic acid in the gas phase

Wei-Hai Fang, Xiao-Zeng You

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 511 KB

english, 1995

35

Technical aspects of quantum chemical modeling of enzymatic reactions: the case of phosphotriesterase

Shi-Lu Chen, Wei-Hai Fang, Fahmi Himo

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2008

Language:

english

File:

PDF, 587 KB

english, 2008

36

A molecular design view on the first hyperpolarizability of salicylideneaniline derivatives

Yong Zhang, Cun-Yuan Zhao, Wei-Hai Fang, Xiao-Zeng You

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1997

Language:

english

File:

PDF, 366 KB

english, 1997

37

Ab initio studies on photochemical reactions of Al atoms with H2 molecules

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 581 KB

english, 1996

38

Ab initio molecular orbital study of the mechanism of photodissociation of formamide

Dan Liu, Wei-Hai Fang, Xiao-Yuan Fu

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 225 KB

english, 2000

39

Resonance Raman and ab initio investigation of I2-olefin complexes

Xuming Zheng, Wei-Hai Fang, David Lee Phillips

Journal:

Chemical Physics Letters

Year:

2001

Language:

english

File:

PDF, 137 KB

english, 2001

40

Ab initio study of the potential energy surfaces for the valence and Rydberg doublet electronic states of HNF

Wei-Hai Fang, M. Peric, S.D. Peyerimhoff

Journal:

Chemical Physics

Year:

1997

Language:

english

File:

PDF, 730 KB

english, 1997

41

Solution structure of an M-1 conotoxin with a novel disulfide linkage

Wei-Hong Du, Yu-Hong Han, Fei-juan Huang, Juan Li, Cheng-Wu Chi, Wei-Hai Fang

Journal:

Year:

2007

Language:

english

File:

PDF, 364 KB

english, 2007

42

Mechanism of Water Oxidation to Molecular Oxygen with Osmocene as Photocatalyst: A Theoretical Study

Chen, Yue, Han, Juan, Fang, Wei-Hai

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 578 KB

english, 2012

43

Probing Highly Efficient Photoisomerization of a Bridged Azobenzene by a Combination of CASPT2//CASSCF Calculation with Semiclassical Dynamics Simulation

Liu, Lihong, Yuan, Shuai, Fang, Wei-Hai, Zhang, Yong

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.00 MB

english, 2011

44

Vibronic coupling and excited-state reaction dynamics of pyrazine in 1 1B2u (1ππ*) state by resonance Raman spectroscopy and CASSCF calculation

Jian-Li Guo, Chong Liu, Bin-Bin Xie, Yan-Ying Zhao, Ke-Mei Pei, Hui-Gang Wang, Xuming Zheng, Yue-Jie Ai, Xue-Bo Chen, Wei-Hai Fang, Chi Shun Yeung

Journal:

Journal of Raman Spectroscopy

Year:

2012

Language:

english

File:

PDF, 1.08 MB

english, 2012

45

Theoretical studies on the mechanisms of proton transfer in Schiff bases

Wei-Hai Fang, Yong Zhang, Xiao-Zeng You

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 635 KB

english, 1995

46

Theoretical study of the photodecarbonylation reaction of acrolein

Wei-Hai Fang, Ming-Bao Huang, De-Cai Fang, Ruo-Zhuang Liu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1994

Language:

english

File:

PDF, 358 KB

english, 1994

47

Ab initio study on isomerization reaction of the CH5N2+ cation

Wei-hai Fang, Xiao-zeng You

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1995

Language:

english

File:

PDF, 388 KB

english, 1995

48

Theoretical investigation of astacin proteolysis

Shi-Lu Chen, Ze-Sheng Li, Wei-Hai Fang

Journal:

Journal of Inorganic Biochemistry

Year:

2012

Language:

english

File:

PDF, 1.96 MB

english, 2012

49

Ordered large-pore mesoporous silica film with Im3m symmetry synthesized in ternary copolymer–butanol–water system

Hua Fang, Wei-hai Shi, Chun-yang Ma

Journal:

Materials Letters

Year:

2006

Language:

english

File:

PDF, 217 KB

english, 2006

50

AM1 calculations of the potential energy surfaces of the dissociations of phenyl isocyanate (PhNCO) and phenyl azide (PhN3)

Wei-Hai Fang, Guo-Quan Shao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

1996

Language:

english

File:

PDF, 513 KB

english, 1996