In this IJMS section, original
peer-reviewed papers from all aspects of Physical Chemistry,
Theoretical and Computational Chemistry are published. The section
provides a platform to the discussion and
publication of original and scientific research that is likely to have
large general impact.
Yi Hu 1,
Yangzhe Wu 1,
Jiye Cai 1,*, Yufeng Ma 2,
Bin Wang 1,
Ke Xia 1 and Xiaoqing He 1
Self-assembly and Fractal Feature
of
Chitosan and Its Conjugate with Metal Ions: Cu (II) / Ag (I)
Int. J. Mol. Sci.
2007,
8, 1-12 (PDF
format, 809 K)
Luiza Găină 1,
Castelia Cristea 1, *, Claudia Moldovan 1,
Dan
Porumb 1, Emanoil Surducan 2,
Calin Deleanu
3, Abdalah Mahamoud 4,
Jacques
Barbe4
and Ioan A. Silberg 1
Microwave-Assisted Synthesis of
Phenothiazine and Qinoline Derivatives Int. J. Mol. Sci. 2007,
8, 70-80 (PDF
format, 85 K)
Fodil Hamzaoui 1,
*,
Mokhtaria Drissi 1, Abdelkader Chouaih 1,
Philippe Lagant 2, and Gérard Vergoten 2
Electron Charge Density
Distribution
from X-ray Diffraction Study of the M-Nitrophenol Compound in the
Monoclinic Form Int. J. Mol. Sci. 2007,
8, 103-115
(PDF format, 190 K)
Erol Eroğlu 1,*,
Hasan
Türkmen 2,
Semra Güler 1, Selami
Palaz 1 and Oral Oltulu 1
A DFT-Based QSARs Study of
Acetazolamide/Sulfanilamide Derivatives with Carbonic Anhydrase (CA-II)
Isozyme Inhibitory Activity Int. J. Mol. Sci. 2007,
8, 145-155
(PDF
format, 84 K)
Sanda P. Dilber 1, Željko S. Žižak 2,
Tatjana P.
Stanojković 2, Zorica D. Juranić 2,
Branko J.
Drakulić 3 and Ivan O. Juranić 4,*
Antiproliferative Activity
of ß-Hydroxy-ß-arylalkanoic
Acids
Int. J. Mol. Sci.
2007,
8, 214-228 (PDF
format, 4070 K)
D.
Yapo-Kicho, P. Lagant
and G. Vergoten*
The SPASIBA Force Field for
Studying
Iron-Tannins Interactions: Application to Fe3+/Fe2+ Catechol Complexes
Int. J. Mol. Sci. 2007, 8, 259-272 (PDF
format, 212 K)
Masoud
Motamedi *
Rotational
Spectra of Symmetric Top Molecules in Ground and Different Vibrational
Excited States, and Phenomenon of Resonance – Applying in CF3CCH
Int. J. Mol. Sci. 2007, 8, 316-334 (PDF
format, 2660 K)
Dennis
N. Kevill 1,*, Fumie Koyoshi 2 and Malcolm J. D’Souza 2,*
Correlations
of the Specific Rates of Solvolysis of Aromatic Carbamoyl Chlorides,
Chloroformates, Chlorothionoformates, and Chlorodithioformates
Revisited.
Int. J. Mol. Sci. 2007, 8, 346-362
(PDF format, 231 K)
Mihai V.
Putz * and Ana-Maria Lacrămă
Introducing
Spectral Structure Activity Relationship (S-SAR) Analysis. Application
to Ecotoxicology
Int. J.
Mol. Sci. 2007,
8, 363-391
(PDF format, 426 K)
Ali Vatani, Mehdi Mehrpooya * and Farhad
Gharagheizi
Prediction
of Standard Enthalpy of Formation by a QSPR Model
Int. J.
Mol. Sci. 2007,
8, 407-432
(PDF format, 160 K)
Bo Jiang and Yu Dong Huang*
Near Infrared Spectroscopy for On-line Monitoring of Alkali-Free Cloth /Phenolic Resin Prepreg During Manufacture
Int. J. Mol. Sci. 2007, 8, 541-552 (PDF format, 140 K)
Radka Svobodova Varekova, Zuzanna Jirouskova, Jakub Vanek, Simon Suchomel and Jaroslav Koca *
The
Electronegativity Equalization Method: Parameteization and Validation
for Large Sets of Organic, Organohalogene and Organometal Molecules
Int. J. Mol. Sci. 2007, 8, 572-582 (PDF format, 112 K)
(open access to this paper was granted by MDPI)
Jorge Marcelo Romero 1, Soledad Bustillo 1, Hugo Enrique Ramirez Maisuls 1, Nelly Lidia Jorge 1, Manuel Eduardo Gómez Vara 1, Eduardo Alberto Castro 2,*
and Alicia H. Jubert 3
Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone
Int. J. Mol. Sci. 2007, 8, 688-694 (PDF
format, 138 K)
Zhaoqi Yang and Pinghua Sun*
3D-QSAR Study of Potent Inhibitor of Phosphodiesterase-4 by Using CoMFA Approach
Int. J. Mol. Sci. 2007, 8, 714-722 (PDF
format, 142 K)
Hakan Arslan 1,* and Öztekin Algül 2
Synthesis and Ab initio/DFT studies on 2-(4-methoxyphenyl)benzo[d]thiazole
Int. J. Mol. Sci. 2007, 8, 760-776 (PDF
format, 422 K)Malcolm J. D’Souza 1,*, Darneisha Reed 1, Fumie Koyoshi 1 and Dennis N. Kevill 2,*
Consideration of the Factors Influencing the
Specific Rates of Solvolysis of p-Methoxyphenyl Chloroformate
Int. J. Mol. Sci. 2007, 8, 788-796 (PDF
format, 69.0 K)
Maja Gruden-Pavlović 1, Sonja Grubišić 2, Matija Zlatar 2,3 and Svetozar R. Niketić 1,*
Molecular Mechanics Study of Nickel(II) Octaethylporphyrin Adsorbed on Graphite(0001)
Int. J. Mol. Sci. 2007, 8, 810-829 (PDF
format, 329 K)Juliana Bodoprost and Helmut Rosemeyer *
Full Research Paper: Analysis
of Phenacylester Derivatives of Fatty Acids from Human Skin Surface
Sebum by Reversed Phase HPLC: Chromatographic Mobility as a
Function of Physico-Chemical Properties
Int.
J. Mol. Sci. 2007, 8, 1111-1124 (PDF
format, 313K)
Asad T. Hasan 1 and Tom J. Gray 2Full Research Paper: Electron-capture Cross Sections of Ground-state O2+ Recoil Ions in Slow Collisions with H2 and O2Int.
J. Mol. Sci. 2007, 8, 1158-1164 (PDF
format, 178K)
Mohammad
M. Qasim 1,*,
Brett Moore 1, Lyssa Taylor 1,
Leonid Gorb 1,2,
Jerzy Leszczynski 1,3
and Patricia Honea 4
Full Research Paper:
Structural Characteristics
and Reactivity Relationships of
Nitroaromatic and Nitramine Explosives – A Review of Our Computational
Chemistry and Spectroscopic Research
Int.
J. Mol. Sci. 2007, 8, 1234-1264
(PDF
format, 532K)
Erol Eroglu 1,*,
Selami Palaz 1, Oral Oltulu 1, Hasan Turkmen 2
and Cihat Ozaydın 1
Full
Research Paper: A
Comparative QSTR Study Using Semi-Empirical and First Principle Methods
Based Descriptors for Acute Toxicity of Diverse Organic Compounds to
the Fathead MinnowInt.
J. Mol. Sci. 2007, 8, 1265-1283
(PDF
format, 221K)
Haydar Yüksek 1,*,
Muzaffer Alkan 2, Ismail Cakmak
1, Zafer Ocak 2, Şule
Bahçeci 3, Mustafa Calapoğlu 2, Mahfuz Elmastaş 4, Ali Kolomuç 3
and Havva Aksu 1Full Research Paper:
Preparation, GIAO NMR Calculations and
Acidic Properties of Some Novel
4,5-dihydro-1H-1,2,4-triazol-5-one Derivatives with Their Antioxidant
Activities
Int. J. Mol. Sci. 2008,
9, 12-32 (PDF format, 185K)
William N. Setzer
Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, USA
E-mail: wsetzer@chemistry.uah.edu , Tel.: +1-256-824-6519, Fax: +1-256-824-6349
Received: 17 December 2007 / Accepted: 23 January 2008 / Published: 25 January 2008Full Reasearch Paper: Germacrene D Cyclization: An Ab Initio InvestigationInt. J. Mol. Sci. 2008,
9, 89-97 (PDF format, 287K)
Ali
Iranmanesh 1,*,
Yaser Alizadeh 1 and
Bahman Taherkhani 21 Department of Mathematics, Tarbiat Modares University, P. O. Box: 14115-137, Tehran, Iran
2 Department of Mathematics, Payame Noor University, Takestan/Gazvin, 3481699445, Iran
E-mail:
iranmana@modares.ac.irReceived: 27 August 2007; in revised form: 21
September 2007 / Accepted: 8 January 2008 / Published: 5 February 2008Full Research Paper:
Computing the Szeged and PI Indices of VC5C7[p,q] and HC5C7[p,q] NanotubesInt. J. Mol. Sci. 2008,
9, 131-144 (PDF format,
363K)
Erol Eroglu
Department of Physics, Faculty of Sciences and Arts, Harran
University, Osmanbey Campus, Sanliurfa 63300, Turkey. E-mail: eeroglu@harran.edu.tr
Received: 7 January 2008 / Accepted:
17 January 2008 / Published: 26 February 2008
Full Research Paper: A QSAR Study for a Group of
Sulfonamide Schiff Base as Carbonic Anhydrase (CA II) Inhibitors
Int. J. Mol. Sci. 2008,
9, 181-197 (PDF format, 255K)
Vahid
Alamian 1,
Amir Bahrami 2,* and Behrooz
Edalatzadeh 3
1 Department of Mathematics, Islamic Azad University,
Sari Branch, Sari,
Iran
2 Department of
Mathematics, Islamic Azad University,
Garmsar Branch, Garmsar,
Iran
3 Department of Mathematics and statistics, Shahid
Beheshti University,
Tehran,
Iran;
E-mail:
b_edalatzadeh@sbu.ac.ir
*Author
to whom
correspondence should be addressed.
E-mails:
bahrami@khayam.ut.ac.ir
,
amirbahr@gmail.com
Received: 22 October 2007; in revised form: 26
November 2007 / Accepted: 4 December 2007 / Published: 28 February 2008
Full Research Paper: PI
Polynomial of V-Phenylenic Nanotubes and Nanotori Int. J. Mol. Sci. 2008,
9, 229-234 (PDF format, 171K)
Shuo Gao 1, Chenzhong Cao 2,* 1
School of Chemistry and Chemical Engineering, Central South University,
Changsha, 410083, P. R. of China; E-mail: shuogao@yahoo.cn
2 School
of Chemistry and Chemical Engineering, Hunan University of Science and
Technology, Xiangtan, 411201, P. R. of China; E-mail: czcao@hnust.cn
* Author to whom correspondence should be addressed.
Received: 7 April 2008; in revised form: 19 May 2008 / Accepted: 19 May 2008 / Published:Article: A New Approach on Estimation of Solubility and n-Octanol/Water Partition Coefficient for Organohalogen Compounds Int. J. Mol. Sci. 2008,
9, 962-977 (PDF format, 267K); DOI:
10.3390/ijms9060977 Mustafa Er 1, Reşat Ustabaş 2,*, Ufuk Çoruh 3, Kemal Sancak 1 and Ezequiel Vázquez-López 41
Department of Chemistry Faculty of Arts and Sciences Karadeniz Teknik
University, 61080-Trabzon, Turkey; E-mails: muser@ktu.edu.tr;
ksancak@ktu.edu.tr
2 Department of Middle Education, Educational Faculty, Ondokuz Mayıs University 55200-Atakum-Samsun, Turkey
3
Department of Computer Education and Instructional Technology,
Educational Faculty, Ondokuz Mayıs University 55200-Atakum-Samsun,
Turkey; E-mail: ucoruh@omu.edu.tr
4 Departamento de Química
Inorgánica, Facultade de Ciencias-Química, Universidade de Vigo,
36200-Vigo, Galicia, Spain; E-mail: ezequiel@uvigo.es
* Author to whom correspondence should be addressed. E-mail: rustabas@omu.edu.tr
Received: 26 November 2007; in revised form: 15 April 2008 / Accepted: 18 April 2008 / Published: 13 June 2008Article: Synthesis and
Characterization of Some New Tetraaldehyde and Tetraketone Derivatives
and X-ray Structure of
1,1'-(4,4'-(2-(1,3-bis(4-Acetylphenoxy)propan-2-ylidene)propane-1,3-diyl)
bis(oxy)bis(4,1-phenylene))diethanoneInt. J. Mol. Sci. 2008,
9, 1000-1007 (PDF format, 237K); DOI:
10.3390/ijms9061000