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51

H−Bonding Patterns in the Platinated Guanine−Cytosine Base Pair and Guanine−Cytosine−Guanine−Cytosine Base Tetrad: an Electron Density Deformation Analysis and AIM Study

Gu, Jiande, Wang, Jing, Leszczynski, Jerzy

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 850 KB

english, 2004

52

Structures and Properties of the Planar G·C·G·C Tetrads: Ab Initio HF and DFT Studies

Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 428 KB

english, 2000

53

Homoleptic Carbonyls of the Second-Row Transition Metals: Evaluation of Hartree−Fock and Density Functional Theory Methods †

Feng, Xuejun, Gu, Jiande, Xie, Yaoming, King, R. Bruce, Schaefer, Henry F.

Journal:

Journal of Chemical Theory and Computation

Year:

2007

Language:

english

File:

PDF, 369 KB

english, 2007

54

Mixed Chloride/Amine Complexes of Dimolybdenum(II,II). 5. Experimental and Theoretical Study of the Rotation Conformational Preferences of Mo 2 Cl 4 (R-py) 4 (R-py = Substituted Pyridine) Molecules

Cotton, F. Albert, Dikarev, Evgeny V., Gu, Jiande, Herrero, Santiago, Modec, Barbara

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 75 KB

english, 1999

55

An Infinite Zigzag Chain and the First Linear Chain of Four Copper Atoms; Still No Copper−Copper Bonding

Clérac, Rodolphe, Cotton, F. Albert, Daniels, Lee M., Gu, Jiande, Murillo, Carlos A., Zhou, Hong-Cai

Journal:

Inorganic Chemistry

Year:

2000

Language:

english

File:

PDF, 162 KB

english, 2000

56

The First Dinuclear Complex of Palladium(III)

Cotton, F. Albert, Gu, Jiande, Murillo, Carlos A., Timmons, Daren J.

Journal:

Journal of the American Chemical Society

Year:

1998

Language:

english

File:

PDF, 66 KB

english, 1998

57

3D-QSAR Model of Flavonoids Binding at Benzodiazepine Site in GABA A Receptors

Huang, Xiaoqin, Liu, Tong, Gu, Jiande, Luo, Xiaomin, Ji, Ruyun, Cao, Yang, Xue, Hong, Wong, J. Tze-Fei, Wong, Bing L., Pei, Gang, Jiang, Hualiang, Chen, Kaixian

Journal:

Journal of Medicinal Chemistry

Year:

2001

Language:

english

File:

PDF, 357 KB

english, 2001

58

From Formamide to Purine: A Self-Catalyzed Reaction Pathway Provides a Feasible Mechanism for the Entire Process

Wang, Jing, Gu, Jiande, Nguyen, Minh Tho, Springsteen, Greg, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 2.57 MB

english, 2013

59

Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller−Plesset Perturbation Theory (MP2) Calculations

Liu, Tong, Gu, Jiande, Tan, Xiao-Jian, Zhu, Wei-Liang, Luo, Xiao-Min, Jiang, Hua-Liang, Ji, Ru-Yun, Chen, Kai-Xian, Silman, Israel, Sussman, Joel L

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 141 KB

english, 2001

60

DNA Nucleosides and Their Radical Anions: Molecular Structures and Electron Affinities

Richardson, Nancy A., Gu, Jiande, Wang, Suyun, Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 254 KB

english, 2004

61

Origin of Na + /K + Selectivity of the Guanine Tetraplexes in Water: The Theoretical Rationale

Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 61 KB

english, 2002

62

The interaction of nitrobenzene with the hydrate basal surface of montmorillonite: an ab initio study

Gorb, Leonid, Gu, Jiande, Leszczynska, Danuta, Leszczynski, Jerzy

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 367 KB

english, 2000

63

Electron Attachment-Induced DNA Single Strand Breaks: C 3‘ −O 3‘ σ-Bond Breaking of Pyrimidine Nucleotides Predominates

Gu, Jiande, Wang, Jing, Leszczynski, Jerzy

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 75 KB

english, 2006

64

Barrier-free proton transfer in the valence anion of 2[sup ʹ]-deoxyadenosine-5[sup ʹ]-monophosphate. II. A computational study

Kobyłecka, Monika, Gu, Jiande, Rak, Janusz, Leszczynski, Jerzy

Journal:

The Journal of Chemical Physics

Year:

2008

Language:

english

File:

PDF, 656 KB

english, 2008

65

Glycosidic Bond Cleavage of Pyrimidine Nucleosides by Low-Energy Electrons: A Theoretical Rationale

Gu, Jiande, Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 157 KB

english, 2005

66

Benchmarking the Electron Affinity of Uracil

Gu, Jiande, Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 717 KB

english, 2014

67

The Relationship between Binding Models of TMA with Furan and Imidazole and the Molecular Electrostatic Potentials: DFT and MP2 Computational Studies

Liu, Tong, Gu, Jiande, Tan, Xiao-Jian, Zhu, Wei-Liang, Luo, Xiao-Min, Jiang, Hua-Liang, Ji, Ru-Yun, Chen, Kai-Xian, Silman, Israel, Sussman, Joel L.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 122 KB

english, 2002

68

Microsolvation Effect, Hydrogen-Bonding Pattern, and Electron Affinity of the Uracil−Water Complexes U−(H 2 O) n ( n = 1, 2, 3)

Bao, Xiaoguang, Sun, Huai, Wong, Ning-Bew, Gu, Jiande

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 705 KB

english, 2006

69

Spin–orbit corrected potential energy surface features for the I (2P3/2) + H2O → HI + OH forward and reverse reactions

Hao, Yanjun, Gu, Jiande, Guo, Yundong, Zhang, Meiling, Xie, Yaoming, Schaefer III, Henry F.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.42 MB

english, 2014

70

Influence of the Oxygen at the C8 Position on the Intramolecular Proton Transfer in C8-Oxidative Guanine

Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 109 KB

english, 1999

71

Theoretical Modeling Study for the Phosphonylation Mechanisms of the Catalytic Triad of Acetylcholinesterase by Sarin

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 517 KB

english, 2008

72

Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium (II,II) Complex by Ammonia: Computational Density Functional Theory Study

Futera, Zdeněk, Koval, Tomáš, Leszczynski, Jerzy, Gu, Jiande, Mitoraj, Mariusz, Srebro, Monika, Burda, Jaroslav V.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.46 MB

english, 2011

73

Low Energy Electron Attachment to the Adenosine Site of DNA

Gu, Jiande, Wang, Jing, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.45 MB

english, 2011

74

Quantum Chemistry Study on the Interaction of the Exogenous Ligands and the Catalytic Zinc Ion in Matrix Metalloproteinases

Cheng, Feng, Zhang, Ruihao, Luo, Xiaomin, Shen, Jianhua, Li, Xin, Gu, Jiande, Zhu, Weiliang, Shen, Jingkang, Sagi, Irit, Ji, Ruyun, Chen, Kaixian, Jiang, Hualiang

Journal:

Journal of Physical Chemistry B

Year:

2002

Language:

english

File:

PDF, 102 KB

english, 2002

75

Isoguanine: From Base Pair to Tetrad

Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 476 KB

english, 2003

76

Effect of Stacking Interactions on the Spectra of the Monomer of PFBT: A Theoretical Study

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.36 MB

english, 2009

77

Phosphonylation Mechanisms of Sarin and Acetylcholinesterase: A Model DFT Study

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 237 KB

english, 2006

78

A Theoretical Study of Thymine and Uracil Tetrads: Structures, Properties, and Interactions with the Monovalent K + Cation

Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 102 KB

english, 2001

79

The Electronic Spectra of the Sandwich Stacked PFBT: A Theoretical Study

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.31 MB

english, 2011

80

Cooperative Effects: Stabilization of the Isoguanine Trimer

Gu, Jiande, Wang, Jing, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 382 KB

english, 2004

81

Molecular Basis of the Recognition Process: Hydrogen-Bonding Patterns in the Guanine Primary Recognition Site of Ribonuclease T1

Gu, Jiande, Wang, Jing, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 373 KB

english, 2006

82

Hydrogen Bonding in 5-Bromouracil-Adenine-5-Bromouracil-Adenine (T + AT + A) Tetrads

Gu, Jiande, Wang, Jing, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2004

Language:

english

File:

PDF, 2.15 MB

english, 2004

83

Electron Attachment to the Cytosine-Centered DNA Single Strands: Does Base Stacking Matter?

Gu, Jiande, Wang, Jing, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2012

Language:

english

File:

PDF, 2.14 MB

english, 2012

84

Microsolvation Pattern of the Hydrated Radical Anion of Uracil: U - (H 2 O) n ( n = 3−5)

Bao, Xiaoguang, Liang, Guoming, Wong, Ning-Bew, Gu, Jiande

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 405 KB

english, 2007

85

Structural and Energetic Characterization of a DNA Nucleoside Pair and Its Anion: Deoxyriboadenosine (dA) − Deoxyribothymidine (dT)

Gu, Jiande, Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 566 KB

english, 2005

86

From Formamide to Adenine: A Self-Catalytic Mechanism for an Abiotic Approach

Wang, Jing, Gu, Jiande, Nguyen, Minh Tho, Springsteen, Greg, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 1.68 MB

english, 2013

87

Hydrogen-Bonding Interactions in the Binding of Loop 1 of Fasciculin 2 to Torpedo californica Acetylcholinesterase: A Density Functional Theory Study

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 298 KB

english, 2005

88

How Small Can a Catenane Be?

Feng, Xuejun, Gu, Jiande, Chen, Qun, Lii, Jenn-Huei, Allinger, Norman L., Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of Chemical Theory and Computation

Year:

2014

Language:

english

File:

PDF, 2.73 MB

english, 2014

89

Near 0 eV Electrons Attach to Nucleotides

Gu, Jiande, Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 133 KB

english, 2006

90

Electron Interaction with Phosphate Cytidine Oligomer dCpdC: Base-Centered Radical Anions and Their Electronic Spectra

Gu, Jiande, Wang, Jing, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 1.75 MB

english, 2014

91

Guanine Nucleotides: Base-Centered and Phosphate-Centered Valence-Bound Radical Anions in Aqueous Solution

Gu, Jiande, Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 1.14 MB

english, 2010

92

Isoguanine Complexes: Quintet versus Tetrad

Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 458 KB

english, 2003

93

Structures and Properties of Mixed DNA Bases Tetrads: Nonempirical ab Inito HF and DFT Studies

Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 413 KB

english, 2000

94

Understanding Electron Attachment to the DNA Double Helix: The Thymidine Monophosphate−Adenine Pair in the Gas Phase and Aqueous Solution

Gu, Jiande, Xie, Yaoming, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 372 KB

english, 2006

95

Oxime-Induced Reactivation of Sarin-Inhibited AChE: A Theoretical Mechanisms Study

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy, Feliks, Mikolaj, Sokalski, W. Andrzej

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 191 KB

english, 2007

96

Comprehensive Global Energy Minimum Modeling of the Sarin−Serine Adduct

Wang, Jing, Roszak, Szczepan, Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry B

Year:

2005

Language:

english

File:

PDF, 374 KB

english, 2005

97

A very short Re26+ quadruple bond: first DFT calculations on a paddlewheel complex with an element of the third transition series

Cotton, F. Albert, Gu, Jiande, Murillo, Carlos A., Timmons, Daren J.

Journal:

Journal of the Chemical Society Dalton Transactions

Year:

1999

Language:

english

File:

PDF, 981 KB

english, 1999

98

Could hydrolysis of arsenic substituted DNA be prevented? Protection arises from stacking interactions

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy

Journal:

Chemical Communications

Year:

2012

Language:

english

File:

PDF, 1.16 MB

english, 2012

99

A Model Study of Interactions Between TcAChE Peripheral Site Segment Tyr70Val71 and Loop 1 of Fasciculin 2

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Biomolecular Structure and Dynamics

Year:

2006

Language:

english

File:

PDF, 533 KB

english, 2006

100

Electrostatic potentials of camptothecin and its analogues

Jianyong Lei,Yun Chen,Xuejun Feng,Jian Jin,Jiande Gu

Journal:

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

Year:

2014

Language:

english

File:

PDF, 604 KB

english, 2014