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IJMS Editorial Office
MDPI, Kandererstrasse 25, CH-4057, Basel, Switzerland
Address manuscript submissions to: Dr. Yuan Gao, E-mail: [email protected]

Section Editor-in-Chief
Prof. Dr. Claude A. Daul
Department of Chemistry, University of Fribourg
9 Ch. du Musee, CH-1700 Fribourg, Switzerland
Phone: +41-26-300 8741, Fax: +41-26-300 9738
E-mail: [email protected]

 
Section Editorial Advisory Board
Link to the Editorial Board of this section

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 ²
Full Research Paper: Electron-capture Cross Sections of Ground-state O₂⁺ Recoil Ions in Slow Collisions with H₂ and O₂
Int. 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 Minnow
Int. 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 ¹
Full 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: [email protected] , Tel.: +1-256-824-6519, Fax: +1-256-824-6349
Received: 17 December 2007 / Accepted: 23 January 2008 / Published: 25 January 2008
Full Reasearch Paper: Germacrene D Cyclization:  An Ab Initio Investigation
Int. J. Mol. Sci. 2008, 9, 89-97 (PDF format, 287K)
 

Ali Iranmanesh _^1,*, Yaser Alizadeh _¹ and Bahman Taherkhani _²
1 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: [email protected]: 27 August 2007; in revised form: 21 September 2007 / Accepted: 8 January 2008 / Published: 5 February 2008
Full Research Paper: Computing the Szeged and PI Indices of VC5C7[p,q] and HC5C7[p,q] Nanotubes
Int. 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: [email protected]
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: [email protected]
 ^*Author to whom correspondence should be addressed. E-mails: [email protected], [email protected]
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: [email protected]
2 School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, 411201, P. R. of China; E-mail: [email protected]
* 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 ⁴
1 Department of Chemistry Faculty of Arts and Sciences Karadeniz Teknik University, 61080-Trabzon, Turkey; E-mails: [email protected]; [email protected]
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: [email protected]
4 Departamento de Química Inorgánica, Facultade de Ciencias-Química, Universidade de Vigo, 36200-Vigo, Galicia, Spain; E-mail: [email protected]
* Author to whom correspondence should be addressed. E-mail: [email protected]
Received: 26 November 2007; in revised form: 15 April 2008 / Accepted: 18 April 2008 / Published: 13 June 2008
Article: 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))diethanone
Int. J. Mol. Sci. 2008, 9, 1000-1007 (PDF format, 237K); DOI: 10.3390/ijms9061000


Luciana Malavolta ^1,3, Erick F. Poletti ¹, Elias H. Silva ¹, Shirley Schreier ² and Clovis R. Nakaie ^1,*
1 Department of Biophysics, Universidade Federal de Sao Paulo (Unifesp), Rua 3 de Maio 100, CEP 04044-020, São Paulo, SP, Brazil. E-Mails: [email protected] (L. M.); [email protected] (E. P.); [email protected] (E. S.)
2 Department of Biochemistry, Institute of Chemistry, Universidade de Sao Paulo, Sao Paulo, Brazil. E-Mail: [email protected] (S. S.)
3 Instituto Israelita de Ensino e Pesquisa Albert Einstein, Sao Paulo, SP, Brazil
* Author to whom correspondence should be addressed; E-Mail: [email protected]; Tel.: +55-11-5039-0809; Fax: +55-11-5575-9617
Received: 24 April 2008; in revised form: 3 July 2008 / Accepted: 4 July 2008 / Published: 17 July 2008
Article: Application of Electron Paramagnetic Resonance Spectroscopy for Validation of the Novel (AN+DN) Solvent Polarity Scale
Int. J. Mol. Sci. 2008, 9, 1321-1332 (PDF format, 295K); DOI: 10.3390/ijms9071321


Afshin Fassihi * and Razieh Sabet
Department of Medicinal Chemistry, Faculty of Pharmacy, Isfahan University of Medical Sciences and Health Services, 81746-73461, Isfahan, Iran. E-Mail: [email protected]
* Author to whom correspondence should be addressed; E-Mail: [email protected]; Tel. +98-0311-7922562; Fax: +98-0311-6680011
Received: 9 August 2008; in revised form: 2 September 2008 / Accepted: 13 September 2008 / Published: 22 September 2008
Article: QSAR Study of p56lck Protein Tyrosine Kinase Inhibitory Activity of Flavonoid Derivatives Using MLR and GA-PLS
Int. J. Mol. Sci. 2008, 9, 1876-1892 (PDF format, 205K); DOI: 10.3390/ijms9091876

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