The 25th of the Top 25 Hottest Articles of the Journal in period April-June 2005.
 

Chemistry>  Journal of Molecular Structure: THEOCHEM
April - June 2005

1.
Existing problems in theoretical determination of red-shifted or blue-shifted hydrogen bond
Journal of Molecular Structure: THEOCHEM, Volume 723, Issue 1-3, May 2005, Pages 95-100
Lu, P.; Liu, G.Q.; Li, J.C.

2.
QSAR model of the phototoxicity of polycyclic aromatic hydrocarbons
Journal of Molecular Structure: THEOCHEM, Volume 719, Issue 1-3, April 2005, Pages 191-200
de Lima Ribeiro, F.A.; Ferreira, M.M.C.

3.
Density functional theory study of the hydrogen bonding interaction in formamide dimer
Journal of Molecular Structure: THEOCHEM
Lu, J.f.; Zhou, Z.y.; Wu, Q.y.; Zhao, G.

4.
Theoretical studies of ground and excited electronic states of OLED material bis(2-methyl-8-quinolinolato)gallium(iii) chlorine
Journal of Molecular Structure: THEOCHEM, Volume 722, Issue 1-3, May 2005, Pages 161-168
Gao, H.Z.; Su, Z.M.

5.
Theoretical investigations on reaction mechanisms of artemisinin compounds: effect of structure on kinetic energy profile and antimalarial activity
Journal of Molecular Structure: THEOCHEM
Tonmunphean, S.; Parasuk, V.; Kokpol, S.

6.
The calculated base pairing energy of 8-oxoguanine in the syn-anti conformation with cytosine, thymine, adenine and guanine
Journal of Molecular Structure: THEOCHEM, Volume 723, Issue 1-3, May 2005, Pages 29-36
Reynisson, J.; Steenken, S.

7.
DFT study on the antioxidant activity of rosmarinic acid
Journal of Molecular Structure: THEOCHEM, Volume 719, Issue 1-3, April 2005, Pages 177-183
Cao, H.; Cheng, W.-X.; Li, C.; Pan, X.-L.; Xie, X.-G.; Li, T.-H.

8.
Structures and properties of the hydrogen-bond complexes: Theoretical studies for the coupling modes of the pyrazole-imidazole system
Journal of Molecular Structure: THEOCHEM
Sun, Q.; Li, Z.; Zeng, X.; Ge, M.; Wang, D.

9.
Ab initio study of atmospheric reactions of the hydroxyl radical-water complex (OH-H"2O) with saturated hydrocarbons (methane, ethane and propane)
Journal of Molecular Structure: THEOCHEM
Karakus, N.; Ozkan, R.

10.
Hydrogen storage capacity of Be@C"1"1"5 system
Journal of Molecular Structure: THEOCHEM, Volume 723, Issue 1-3, May 2005, Pages 105-110
Turker, L.

11.
Molecular wires in future nanoelectronics systems
Journal of Molecular Structure: THEOCHEM, Volume 709, Issue 1-3, November 2004, Pages 215-222
Zehe, A.; Martinez, J.G.R.

12.
Statistical thermodynamics of aqueous solutions. I. Water structure, solutions with non-polar solutes, and hydrophobic interactions
Journal of Molecular Structure: THEOCHEM, Volume 682, Issue 1-3, August 2004, Pages 97-113
Griffith, J.H.; Scheraga, H.A.

13.
Topological analysis of the electronic charge density in nucleoside analogues derivatives of the AZT. Effects of X-H...O and X-H...F intramolecular H-bonds
Journal of Molecular Structure: THEOCHEM, Volume 722, Issue 1-3, May 2005, Pages 65-78
Fidanza, N.G.; Sosa, G.L.; Lobayan, R.M.; Peruchena, N.M.

14.
Amino acids and small peptides as building blocks for proteins: comparative theoretical and spectroscopic studies
Journal of Molecular Structure: THEOCHEM, Volume 675, Issue 1-3, April 2004, Pages 61-77
Jalkanen, K.J.; Elstner, M.; Suhai, S.

15.
Quantum chemical investigation of thalidomide molecule
Journal of Molecular Structure: THEOCHEM, Volume 719, Issue 1-3, April 2005, Pages 1-5
Erkoc, S.; Erkoc, F.

16.
Vibrational frequencies and structural determination of cycloheptatriene
Journal of Molecular Structure: THEOCHEM
Jensen, J.O.

17.
Vibrational frequencies and structural determination of trimethylphosphine oxide
Journal of Molecular Structure: THEOCHEM, Volume 723, Issue 1-3, May 2005, Pages 1-8
Jensen, J.O.

18.
Carbon-hydrogen bond dissociation enthalpies in ethers: a theoretical study
Journal of Molecular Structure: THEOCHEM, Volume 719, Issue 1-3, April 2005, Pages 109-114
Agapito, F.; Cabral, B.J.C.; Simoes, J.A.M.

19.
Software tools for structure based rational drug design
Journal of Molecular Structure: THEOCHEM, Volume 666-667, December 2003, Pages 659-665
Zsoldos, Z.; Szabo, I.; Szabo, Z.; Peter Johnson, A.

20.
Theoretical investigation of electro-luminescent properties in red emission DCM, DCJ, RED and DAD derivatives
Journal of Molecular Structure: THEOCHEM, Volume 716, Issue 1-3, March 2005, Pages 19-25
Wang, B.-C.; Liao, H.-R.; Chen, W.-H.; Chou, Y.-M.; Yeh, J.-T.; Chang, J.-C.

21.
Hydrogen abstraction from dimethyl ether (DME) and dimethyl sulfide (DMS) by OH radical: a computational study
Journal of Molecular Structure: THEOCHEM, Volume 722, Issue 1-3, May 2005, Pages 9-19
El-Nahas, A.M.; Uchimaru, T.; Sugie, M.; Tokuhashi, K.; Sekiya, A.

22.
Three-dimensional quantitative structure-activity relationship study for analogues of TQXs using CoMFA and CoMSIA
Journal of Molecular Structure: THEOCHEM, Volume 723, Issue 1-3, May 2005, Pages 69-78
Zhao, W.N.; Yu, Q.S.; Zou, J.W.; Ma, M.; Zheng, K.W.

23.
Natural orbital functional theory: ionization potentials, equilibrium geometries and vibrational frequencies
Journal of Molecular Structure: THEOCHEM, Volume 719, Issue 1-3, April 2005, Pages 63-67
Leiva, P.; Piris, M.

24.
Molecular mechanics (MM), molecular dynamics (MD) and semi-empirical study of Co^2^+, Cu^2^+, Ni^2^+ and Cd^2^+ binding to N-terminal of human serum albumin (HSA)
Journal of Molecular Structure: THEOCHEM, Volume 711, Issue 1-3, December 2004, Pages 73-81
de Silva, S.; de Silva, R.M.; Nalin de Silva, K.M.

25.
Ab initio study of rearrangement of allenic acids
Journal of Molecular Structure: THEOCHEM, Volume 723, Issue 1-3, May 2005, Pages 9-16
Ramirez-Galicia, G.; Rubio, M.F.

The 25th of the Top 25 Hottest Articles of the Journal in period July-September 2005.
 

Chemistry>  Journal of Molecular Structure: THEOCHEM
July - September 2005

1.
Quantum chemistry of the excited state: 2005 overview
Review article
Journal of Molecular Structure: THEOCHEM, Volume 729, Issue 1-2, 1 September 2005, Pages 99-108
Serrano-Andres, L.; Merchan, M.

2.
Method-related aspects in an introductory theoretical chemistry course
Journal of Molecular Structure: THEOCHEM, Volume 729, Issue 1-2, 1 September 2005, Pages 39-45
Mammino, L.

3.
Solvent effects on molecular interactions: new hints from an integrated density functional/polarizable continuum model
Journal of Molecular Structure: THEOCHEM, Volume 729, Issue 1-2, 1 September 2005, Pages 1-9
Cimino, P.; Barone, V.

4.
A theoretical study on the location of Ni^2^+, Cu^2^+, Cr^2^+, Cd^2^+ and Pb^2^+ in zeolite Y
Journal of Molecular Structure: THEOCHEM, Volume 728, Issue 1-3, 1 September 2005, Pages 103-109
Tugsuz, T.; Dogan, M.; Sevin, F.

5.
Theoretical investigation of carbazole derivatives as hole-transporting materials in OLEDs
Journal of Molecular Structure: THEOCHEM, Volume 725, Issue 1-3, 1 July 2005, Pages 89-95
Pan, J.H.; Chiu, H.L.; Wang, B.C.

6.
Topological quantum similarity measures: applications in QSAR
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 97-106
Gallegos Saliner, A.; Girones, X.

7.
Ab initio study of intra- and intermolecular H-bond energies in @p-conjugated molecular systems
Journal of Molecular Structure: THEOCHEM, Volume 726, Issue 1-3, 1 August 2005, Pages 213-224
Gromak, V.V.

8.
Design of experiments applied to QSAR: ranking a set of compounds and establishing a statistical significance test
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 89-96
Barroso, J.M.; Besalu, E.

9.
Structure and fragmentation of glycine, alanine, serine and cysteine radical cations. A theoretical study
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 191-197
Simon, S.; Gil, A.; Sodupe, M.; Bertran, J.

10.
Investigation on the aromaticity of 1,3,4-thiadiazole-2-thione and its oxygen analogs including their tautomeric forms
Journal of Molecular Structure: THEOCHEM, Volume 726, Issue 1-3, 1 August 2005, Pages 233-243
Erdem, S.S.; O@?zpinar, G.A.; Sacan, M.T.

11.
Influence of confinement on the properties of quantum systems
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 1-7
Karwowski, J.

12.
Relativistic quantum mechanical methods in molecular calculations
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 159-164
Gropen, O.

13.
Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 133-138
Ponec, R.; Cooper, D.L.

14.
An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels-Alder reaction. Exploring the validity of different indicators of aromaticity
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 165-171
Matito, E.; Poater, J.; Duran, M.; Sola, M.

15.
The electron localization function (ELF) and its relatives: interpretations and difficulties
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 127-131
Savin, A.

16.
The use of momentum-space descriptors for predicting octanol-water partition coefficients
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 57-61
Al-Fahemi, J.H.; Cooper, D.L.; Allan, N.L.

17.
Comparative study of novel sulfonylcalix[4]arene derivative compounds
Journal of Molecular Structure: THEOCHEM, Volume 729, Issue 1-2, 1 September 2005, Pages 83-90
Suwattanamala, A.; Magalhaes, A.L.; Gomes, J.A.N.F.

18.
QM/MM simulations of polyols in aqueous solution
Journal of Molecular Structure: THEOCHEM, Volume 729, Issue 1-2, 1 September 2005, Pages 47-52
Martins Costa, M.T.C.

19.
Quantitative structure-property relationships to estimate nematic transition temperatures in thermotropic liquid crystals
Journal of Molecular Structure: THEOCHEM, Volume 727, Issue 1-3, 1 August 2005, Pages 63-69
Villanueva-Garcia, M.; Gutierrez-Parra, R.N.; Martinez-Richa, A.; Robles, J.

20.
Structural evolution of [2+1] cycloaddition derivatives of single-wall carbon nanotubes: From open structure to closed three-membered ring structure with increasing tube diameter
Short communication
Journal of Molecular Structure: THEOCHEM, Volume 725, Issue 1-3, 1 July 2005, Pages 255-257
Lu, J.; Nagase, S.; Zhang, X.; Maeda, Y.; Wakahara, T.; Nakahodo, T.; Tsuchiya, T.; Akasaka, T.; Yu, D.; Gao, Z.; Han, R.; Ye, H.

21.
Diatomic molecule data for parametric methods. I
Journal of Molecular Structure: THEOCHEM, Volume 729, Issue 1-2, 1 September 2005, Pages 19-37
Ruette, F.; Sa@?nchez, M.; An@?ez, R.; Bermu@?dez, A.; Sierraalta, A.

22.
Electronic structure properties of fluorene-phenylene monomer and its derivatives: TD-DFT study
Journal of Molecular Structure: THEOCHEM, Volume 729, Issue 3, 1 September 2005, Pages 211-222
Gong, Z.; Lagowski, J.B.

23.
On the optical properties of thiophene oligomers: configuration interaction study on their ground (S"0) and first singlet excited (S"1) states
Journal of Molecular Structure: THEOCHEM, Volume 726, Issue 1-3, 1 August 2005, Pages 161-169
Liu, F.; Zuo, P.; Meng, L.; Zheng, S.J.

24.
Theoretical investigations on reaction mechanisms of artemisinin compounds: effect of structure on kinetic energy profile and antimalarial activity
Journal of Molecular Structure: THEOCHEM, Volume 724, Issue 1-3, 1 June 2005, Pages 99-105
Tonmunphean, S.; Parasuk, V.; Kokpol, S.

25.
QSAR model of the phototoxicity of polycyclic aromatic hydrocarbons
Journal of Molecular Structure: THEOCHEM, Volume 719, Issue 1-3, 1 April 2005, Pages 191-200
de Lima Ribeiro, F.A.; Ferreira, M.M.C.