Journal of Molecular Structure: THEOCHEM

1

Theoretical studies on tautomerism and IR spectra of pyrazole derivatives

Małgorzata Jarończyk, Jan Cz Dobrowolski, Aleksander P Mazurek

Journal:

Year:

2004

Language:

english

File:

PDF, 435 KB

english, 2004

2

Vibrational frequencies and structure determination of trifluorophosphine-borane

James O Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 230 KB

english, 2004

3

Vibrational frequencies and structural determination of the perfluorocyclopropenyl cation

James O Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 196 KB

english, 2004

4

Quantum chemical studies on some 1-selena-cyclopenta[b]naphthalene-3-one derivatives

Lemi Türker, Yılmaz Yıldırır, Serkan Yavuz

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 439 KB

english, 2004

5

Theoretical studies on the CF3Br+O (3P, 1D) reaction mechanism based on density functional theory and vibrational mode analysis

Xueli Cheng, Yanyun Zhao, Zhengyu Zhou

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 149 KB

english, 2004

6

Vibrational frequencies and structural determination of [1.1.1]propellane

James O Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 257 KB

english, 2004

7

Molecular biology needs a theory

Janos J. Ladik

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 96 KB

english, 2004

8

Density functional study on the role of electronic factors in variation of polymerization activity for Ziegler–Natta catalyst

Sami Mukhopadhyay, Sudhir A. Kulkarni, Sumit Bhaduri

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 877 KB

english, 2004

9

Basis set effects in ab initio studies of sulfur trioxide–water complexes

Jean M Standard, Ira S Buckner, Douglas H Pulsifer

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 341 KB

english, 2004

10

Vibrational frequencies and structural determination of trimethylgallium

James O. Jensen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 217 KB

english, 2004

11

A computational study of the formation of 1,3,2-dioxaborolane from the reaction of dihydroxy borane with 1,2-ethanediol

Krishna L Bhat, Seth Hayik, Joseph N Corvo, Damien M Marycz, Charles W Bock

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 359 KB

english, 2004

12

Conformational analysis of N-hydroxyurea in the gas phase

Giovanni Di Gregorio, Gianfranco La Manna, Juan Carlos Paniagua, Eudald Vilaseca

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 283 KB

english, 2004

13

Vibrational spectra and analyses of phenylcyanamide

Hassan M. Badawi, Wolfgang Förner

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 139 KB

english, 2004

14

A theoretical and experimental study on the structure and dipole moment of phloroglucinol in ethanol

R. Rudyk, M.A.A. Molina, A. Yurquina, M.I. Gómez, S.E. Blanco, F.H. Ferretti

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 172 KB

english, 2004

15

Theoretical study of the properties of phosphonate

T Leyssens, D Peeters

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 172 KB

english, 2004

16

A DFT study for paracetamol and 3,5-disubstituted analogues

J.E.M. Diniz, R.S. Borges, C.N. Alves

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 113 KB

english, 2004

17

A recursion formula for the coefficients of Dunham potential

S Noorizadeh, F Nazari

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 85 KB

english, 2004

18

Geometry and electronic structure of metal free porphyrazine, phthalocyanine and naphthalocyanine as well as their magnesium complexes

Xianxi Zhang, Yuexing Zhang, Jianzhuang Jiang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 154 KB

english, 2004

19

Quantum phase transition of water clusters: molecular dynamics simulations with a model potential

Seokmin Shin, Won-joon Son, Soonmin Jang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 141 KB

english, 2004

20

Ab initio calculations for exploring hydration patterns of adenine

Ho-Tae Kim

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 152 KB

english, 2004

21

Theoretical study on gas-phase electron transferbetween Fe2+ and H2O2

Hongmei Zhao, Kun Liu, Zonghe Li

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 191 KB

english, 2004

22

Characterize dynamic conformational space of human CCR5 extracellular domain by molecular modeling and molecular dynamics simulation

Shuqun Liu, Xiufan Shi, Ciquan Liu, Zhirong Sun

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 564 KB

english, 2004

23

A semi-empirical and density functional study on the origin of regioselective epoxy-ring opening of 2′3′-lyxoanhydrothymidine

Bishwajit Ganguly

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 284 KB

english, 2004

24

Structural, energetic, and electronic properties of (CH3CN)2–8 clusters by density functional theory

R.A Mata, B.J Costa Cabral

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 280 KB

english, 2004

25

A theoretical study on tautomerism and tautomers of N-confused porphyrins

Hasan Karabıyık, Aytaç Gürhan Gökçe, Muhittin Aygün

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 207 KB

english, 2004

26

A detailed mechanism of thermal CO2 reforming of CH4

Sheng-Guang Wang, Yong-Wang Li, Jia-Xing Lu, Ming-Yuan He, Haijun Jiao

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 360 KB

english, 2004

27

Theoretical elucidation of structure–activity relationship for coumarins to scavenge peroxyl radical

Hong-Yu Zhang, Lan-Fen Wang

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 107 KB

english, 2004

28

Segmented contraction scheme for small-core actinide pseudopotential basis sets

Xiaoyan Cao, Michael Dolg

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 125 KB

english, 2004

29

An ab initio investigation of sulfur diimides: stability of conformers and conformational analysis. Part III. The effect of moieties (X) on the SN2H(X) hierarchy

Shant Shahbazian, Mansour Zahedi, Seik Weng Ng

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 156 KB

english, 2004

30

On the importance of restricted wave function: a comment on the N2–CO+ case

B Madebene, M Solimannejad, M.E Alikhani

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 66 KB

english, 2004

31

Retraction of published article “Electronic states of N,N′-bis(4′-aminophenyl)-1,4-quinonediimine: comparison of results from ab initio calculations with electronic spectra” [J. Mol. Struct. (Theochem) 498 (2000) 37–45]

L.T Sein Jr, T Duong, A Major, S Kolla, Y Wu, S.A Jansen

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 39 KB

english, 2004

32

Editorial Board

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 20 KB

english, 2004

33

Author Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

File:

PDF, 29 KB

2004

35

Subject Index

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 52 KB

english, 2004

36

Filler: 300AGW

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

File:

PDF, 185 KB

2004

37

Filler: Authorart

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2004

Language:

english

File:

PDF, 180 KB

english, 2004

Volume 673; Issue 1-3

Journal of Molecular Structure: THEOCHEM

Theoretical studies on tautomerism and IR spectra of pyrazole derivatives

Vibrational frequencies and structure determination of trifluorophosphine-borane

Vibrational frequencies and structural determination of the perfluorocyclopropenyl cation

Quantum chemical studies on some 1-selena-cyclopenta[b]naphthalene-3-one derivatives

Theoretical studies on the CF3Br+O (3P, 1D) reaction mechanism based on density functional theory and vibrational mode analysis

Vibrational frequencies and structural determination of [1.1.1]propellane

Molecular biology needs a theory

Density functional study on the role of electronic factors in variation of polymerization activity for Ziegler–Natta catalyst

Basis set effects in ab initio studies of sulfur trioxide–water complexes

Vibrational frequencies and structural determination of trimethylgallium

A computational study of the formation of 1,3,2-dioxaborolane from the reaction of dihydroxy borane with 1,2-ethanediol

Conformational analysis of N-hydroxyurea in the gas phase

Vibrational spectra and analyses of phenylcyanamide

A theoretical and experimental study on the structure and dipole moment of phloroglucinol in ethanol

Theoretical study of the properties of phosphonate

A DFT study for paracetamol and 3,5-disubstituted analogues

A recursion formula for the coefficients of Dunham potential

Geometry and electronic structure of metal free porphyrazine, phthalocyanine and naphthalocyanine as well as their magnesium complexes

Quantum phase transition of water clusters: molecular dynamics simulations with a model potential

Ab initio calculations for exploring hydration patterns of adenine

Theoretical study on gas-phase electron transferbetween Fe2+ and H2O2

Characterize dynamic conformational space of human CCR5 extracellular domain by molecular modeling and molecular dynamics simulation

A semi-empirical and density functional study on the origin of regioselective epoxy-ring opening of 2′3′-lyxoanhydrothymidine

Structural, energetic, and electronic properties of (CH3CN)2–8 clusters by density functional theory

A theoretical study on tautomerism and tautomers of N-confused porphyrins

A detailed mechanism of thermal CO2 reforming of CH4

Theoretical elucidation of structure–activity relationship for coumarins to scavenge peroxyl radical

Segmented contraction scheme for small-core actinide pseudopotential basis sets

An ab initio investigation of sulfur diimides: stability of conformers and conformational analysis. Part III. The effect of moieties (X) on the SN2H(X) hierarchy

On the importance of restricted wave function: a comment on the N2–CO+ case

Retraction of published article “Electronic states of N,N′-bis(4′-aminophenyl)-1,4-quinonediimine: comparison of results from ab initio calculations with electronic spectra” [J. Mol. Struct. (Theochem) 498 (2000) 37–45]

Editorial Board

Contents

Author Index

Subject Index

Filler: 300AGW

Filler: Authorart