Volume 678; Issue 1-3

Main
Journal of Molecular Structure: THEOCHEM
Volume 678; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Volume 678; Issue 1-3

1

The structure, electronic state and stability of nitrogen-doped aluminum clusters

Zhen-Yi Jiang, Wen-Jin Ma, Hai-Shun Wu, Zhi-Hao Jin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 172 KB

english, 2004

2

Vibrational frequencies and structural determination of N-bromodifluoromethylenimine

James O. Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 195 KB

english, 2004

3

Discriminant analysis for activation of the aryl hydrocarbon receptor by polychlorinated naphthalenes

Jesus Olivero-Verbel, Ricardo Vivas-Reyes, Leonardo Pacheco-Londoño, Boris Johnson-Restrepo, Kurunthachalam Kannan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 112 KB

english, 2004

4

Ground and excited state dipole moments of some exalite UV laser dyes from solvatochromic method using solvent polarity parameters

Y.F. Nadaf, B.G. Mulimani, M. Gopal, S.R. Inamdar

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 197 KB

english, 2004

5

Models for the prediction of adenosine receptors binding activity of 4-amino[1,2,4]triazolo[4,3-a]quinoxalines

V. Lather, A.K. Madan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 129 KB

english, 2004

6

Ab initio potential energy surface and rotationally inelastic collisions of LiH (X1Σ+) with H. I. The ab initio evaluation of the potential energy surface

H. Berriche, Chaker Tlili

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 197 KB

english, 2004

7

Theoretical studies on p-pyridyl radical decomposition reactions

Xue Li Cheng, Yan Yun Zhao, Zheng Yu Zhou

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 114 KB

english, 2004

8

Magnetic and hyperfine properties of deoxymyoglobin and nitrosyl-myoglobin

Zeng Zhi, Diana Guenzburger, D.E. Ellis

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 363 KB

english, 2004

9

Semi-empirical quantum chemical study of the interactions between lysine, arginine and histidine with a homologue set of n-alkyl sulfates in the gas phase and aqueous solution

M. Motamedi, S.Z. Bathaie, B. Hemmateenejad, D. Adjloo

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 284 KB

english, 2004

10

Quantum mechanical study of prostaglandin E1-conformers coexisting in crystalline solid state

Gabriela Sánchez-Mejorada, Marı́a Eugenia Costas, Rodolfo Acevedo-Chávez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 248 KB

english, 2004

11

A comprehensive study of linear and non-linear optical properties of novel charge transfer molecular systems

B.A Sriyanka Mendis, K.M Nalin de Silva

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 255 KB

english, 2004

12

Pyrolysis mechanism of carbon matrix precursor cyclohexane(V)—formation process of benzene from C4 species

Wang Hui, Haifeng Yang, Xinquan Ran, Qizhen Shi, Zhenyi Wen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 288 KB

english, 2004

13

Vibrational frequencies and structural determination of tetrachlorodiphosphine

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 141 KB

english, 2004

14

Ab initio calculations of 1-heterocyclic 1,4-cyclohexadienes derivatives

E. Vessally, H. Kavian, S. Arshadi, H. Pirelahi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 190 KB

english, 2004

15

Vibrational frequencies and structural determination of tetrafluoro-1,3-dithietane

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 119 KB

english, 2004

16

Elucidation of inclusion compounds between β-cyclodextrin/local anaesthetics structure: a theoretical and experimental study using differential scanning calorimetry and molecular mechanics

Luciana M.A. Pinto, Marcelo B. de Jesus, Eneida de Paula, Antonio C.S. Lino, Joel B. Alderete, Helio A. Duarte, Yuji Takahata

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 132 KB

english, 2004

17

Vibrational frequencies and structural determination of arsenous tricyanide

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 121 KB

english, 2004

18

A PM3 study of tautomerism in some 3,3′-methylenebis[4-hydroxycoumarin] systems

Alok Kumar, Sapan K Jain, Ramesh C Rastogi

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 211 KB

english, 2004

19

Molecular orbitals of methane: symmetry or hybridization?

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 537 KB

english, 2004

20

Vibrational frequencies and structural determination of dicyanoacetylene

James O. Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 165 KB

english, 2004

21

Molecular structure, conformation, vibrational and electronic spectra of methyl trans crotonate

Ajit Virdi, V.P. Gupta, Archna Sharma

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 141 KB

english, 2004

22

Theoretical investigations of self-organising donor–acceptor aromatic systems

Anusha S. Cooray, K.M.Nalin de Silva

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 522 KB

english, 2004

23

New empirical potential energy function for diatomic molecules

S. Noorizadeh, G.R. Pourshams

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 80 KB

english, 2004

24

Investigation of regiospecific oxidative heterocyclization of 2-(N′-benzylidene hydrazino)-3H-quinazolin-4-one derivatives

Mohamed K. Awad, Mohamed A. Saleh

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 387 KB

english, 2004

25

An ab initio quantum chemistry study on N-glycosidic bond stabilities of hydroxyl radical modified guanosine analogs

Piotr Cysewski, Daria Bira, Karol Bialkowski

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 124 KB

english, 2004

26

A study of peculiar tautomerism of pyrido[2,3-c][1,2,6]thiadiazine 2,2-dioxide system

Nuria E Campillo, Cristina Montero, Juan A Páez

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 190 KB

english, 2004

27

A MP2/6-31G* intermolecular potential energy surface for the F2–F2 system

Mohammad Reza Noorbala, Hassan Sabzyan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 440 KB

english, 2004

28

Structures and positive binding energies of glycine–2Li+ in the gas phase: a theoretical study on optimal reaction pathway and proton transfer induced by two lithium cations

Hongqi Ai, Yuxiang Bu, Ping Li, Zhida Chen, Xiangqian Hu

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 708 KB

english, 2004

29

Structural analysis of carbon clusters by using a global optimization algorithm with Brenner potential

Wensheng Cai, Nan Shao, Xueguang Shao, Zhongxiao Pan

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 530 KB

english, 2004

30

Molecular structure, the quantum chemical investigation and the thermal behavior of the dimethylamine salt of 3-nitro-1,2,4-triazol-5-one, (CH3)2NH2+C2N4O3H−

Haixia Ma, Jirong Song, Rongzu Hu, Gaohong Zhai, Kangzhen Xu, Zhenyi Wen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 169 KB

english, 2004

31

Theoretical evidences for resonance-assisted hydrogen bonding

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 139 KB

english, 2004

32

[8]Circulene. Theoretical approach

Roberto Salcedo, L.Enrique Sansores, Alejandra Picazo, Leticia Sansón

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 376 KB

english, 2004

33

Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule

Chuan-Lu Yang, Xin Zhang, Ke-Li Han

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 189 KB

english, 2004

34

Intramolecular hydrogen bonding in silanediols

Igor S. Ignatyev, F. Partal, J.J.López González

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 243 KB

english, 2004

35

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 20 KB

english, 2004

36

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

File:

PDF, 33 KB

2004

37

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

File:

PDF, 34 KB

2004

38

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 60 KB

english, 2004

39

A study of peculiar tautomerism of pyrido62,3-c961,2,69thiadiazine 2,2-dioxide system

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 190 KB

english, 2004

40

A MP2/6-31G* intermolecular potential energy surface for the F2?F2 system

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 440 KB

english, 2004

41

Quantum mechanical study of prostaglandin E1-conformers coexisting in crystalline solid state

SANCHEZMEJORADA, G

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 248 KB

english, 2004

42

Investigation of regiospecific oxidative heterocyclization of 2-(N$prime;-benzylidene hydrazino)-3H-quinazolin-4-one derivatives

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 387 KB

english, 2004

43

New empirical potential energy function for diatomic molecules

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 80 KB

english, 2004

44

A comprehensive study of linear and non-linear optical properties of novel charge transfer molecular systems

SRIYANKAMENDIS, B

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 255 KB

english, 2004

45

Theoretical study on analytical potential function and spectroscopic parameters for CaF molecule

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 189 KB

english, 2004

46

Vibrational frequencies and structural determination of tetrachlorodiphosphine

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 141 KB

english, 2004

47

Elucidation of inclusion compounds between $beta;-cyclodextrin/local anaesthetics structure: a theoretical and experimental study using differential scanning calorimetry and molecular mechanics

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 132 KB

english, 2004

48

Vibrational frequencies and structural determination of arsenous tricyanide

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 121 KB

english, 2004

49

Pyrolysis mechanism of carbon matrix precursor cyclohexane(V)?formation process of benzene from C4 species

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 288 KB

english, 2004

50

Vibrational frequencies and structural determination of N-bromodifluoromethylenimine

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 195 KB

english, 2004

51

Theoretical studies on p-pyridyl radical decomposition reactions

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 114 KB

english, 2004

52

Discriminant analysis for activation of the aryl hydrocarbon receptor by polychlorinated naphthalenes

OLIVEROVERBEL, J

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 112 KB

english, 2004

53

Molecular structure, conformation, vibrational and electronic spectra of methyl trans crotonate

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 141 KB

english, 2004

54

Ground and excited state dipole moments of some exalite UV laser dyes from solvatochromic method using solvent polarity parameters

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 197 KB

english, 2004

55

Structures and positive binding energies of glycine?2Li+ in the gas phase: a theoretical study on optimal reaction pathway and proton transfer induced by two lithium cations

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 708 KB

english, 2004

56

A PM3 study of tautomerism in some 3,3$prime;-methylenebis64-hydroxycoumarin9 systems

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 211 KB

english, 2004

57

Theoretical investigations of self-organising donor?acceptor aromatic systems

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 522 KB

english, 2004

58

Ab initio potential energy surface and rotationally inelastic collisions of LiH (X1$Sigma;+) with H. I. The ab initio evaluation of the potential energy surface

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 197 KB

english, 2004

59

Molecular orbitals of methane: symmetry or hybridization?

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 537 KB

english, 2004

60

Theoretical evidences for resonance-assisted hydrogen bonding

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 139 KB

english, 2004

61

The structure, electronic state and stability of nitrogen-doped aluminum clusters

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 172 KB

english, 2004

62

Structural analysis of carbon clusters by using a global optimization algorithm with Brenner potential

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 530 KB

english, 2004

63

Vibrational frequencies and structural determination of tetrafluoro-1,3-dithietane

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 119 KB

english, 2004

64

Models for the prediction of adenosine receptors binding activity of 4-amino61,2,49triazolo64,3-a9quinoxalines

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 129 KB

english, 2004

65

Vibrational frequencies and structural determination of dicyanoacetylene

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 165 KB

english, 2004

66

An ab initio quantum chemistry study on N-glycosidic bond stabilities of hydroxyl radical modified guanosine analogs

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 124 KB

english, 2004

67

Semi-empirical quantum chemical study of the interactions between lysine, arginine and histidine with a homologue set of n-alkyl sulfates in the gas phase and aqueous solution

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 284 KB

english, 2004

68

Molecular structure, the quantum chemical investigation and the thermal behavior of the dimethylamine salt of 3-nitro-1,2,4-triazol-5-one, (CH3)2NH2+C2N4O3H$minus;

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 169 KB

english, 2004

69

Magnetic and hyperfine properties of deoxymyoglobin and nitrosyl-myoglobin

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 363 KB

english, 2004

70

689Circulene. Theoretical approach

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 376 KB

english, 2004

71

Intramolecular hydrogen bonding in silanediols

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 243 KB

english, 2004

72

Ab initio calculations of 1-heterocyclic 1,4-cyclohexadienes derivatives

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 190 KB

english, 2004