Publications Internationales




1.  Belgacem Bezzina, Rayenne Djemil, Nadjia Bensouilah, "Quantitative and qualitative analyses of intermolecular interactions in neutral/deprotonated aspirin@ β-CD inclusion complexes: QTAIM and NBO analyses" Volume 138, Pages 43, ISSN: 1432-2234, Journal of  Theoretical Chemistry Accounts

2.  Houria Bouchemela,, Fatiha Madi, Leila Nouar, "  DFT investigation of host–guest interactions between α‑Terpineol and β‑cyclodextrin", Journal of Inclusion Phenomena and Macrocyclic Chemistry

3.  Nassiba Hayet-Eddine Hadj Kouider , Souad Kasmi-Mir , Philippe Pierrat ,Pierre Magri , Fatiha Madi , Gilbert Kirsch,"   Synthesis and optical properties of novel thermally stablebis-merocyanine dyes ", Volume 1188 (2019) Pages 185-195 ,  Journal of Molecular Structure,

4.  HIMRI Safia, LAFIFI Ismahan, GUENDOUZI Abdelkrim, CHERIET Mouna, NOUAR Leila, MADI Fatiha (2019),"Density functional theories study of the interactions between host β-Cyclodextrin and guest 8-Anilinonaphthalene-1-sulfonate: Molecular structure, HOMO, LUMO, NBO, QTAIM and NMR analyses",Volume 280, Pages 218-229, ISSN : 0167-7322, Journal of Molecular Liquids.

5.  Samia Amirat, Fatiha Madi, Mohamed Bououdina, Abdelhak Gheid, Amal Zaboub, Leila Nouar, Rachid Merdes,"Computational study on intermolecular charge transfer complex of 2,2'-bipyridine with picric acid: TD-DFT, NBO and QTAIM analysis",  Volume 6, ISSN:  2053-1591, Journal of Materials Research Express. DOI: 10.1088/2053-1591/ab1507

6.  Merabet Nora, Laff Ismahan, Guendouzi Abdelkrim, Cheriet Mouna, Nouar Leila,Madi Fatiha, Boulaha Nada, Houari Brahim, " Interactions in inclusion complex of β‑cyclodextrin/l‑Metheonine: DFT computational studies", ISSN: 1388-3127, Journal of Inclusion Phenomena and Macrocyclic Chemistry. DOI



1.  A. Antony Muthu Prabhu, Madi Fatiha• Nouar Leila,T. Anantha Raj , Inmaculada Navarro-Gonza´lez, Maria Jesu´s Periago, Maria Josefa Ya´n˜ez-Gasco´n, Horacio Pe´rez-Sa´nchez (2018), " Investigation of 3D Contour Map and Intermolecular Interaction of Dopamine with b-Cyclodextrin and 2-Hydroxypropyl-b-cyclodextrin" ,  Volume 47, Issue 3, pp 409–429, ISSN: 0095-9782 (Print) 1572-8927 (Online), Journal of Solution Chemistry

2.   A. Antony Muthu Prabhu , Madi Fatiha, B. Sivaraman , Maria Josefa Yáñez-Gascón , Horacio Pérez-Sánchez (2018), " Effect of natural and modified cyclodextrins on the excited state proton transfer of 7-hydroxy-4-methylcoumarin " , Volume 268,  Pages 911-924Journal of Molecular Liquids.

3.  Youghourta Belhocine,Abdelaziz Bouhadiba,Mohamed Rahim,Leila Nouar, Imene Djilani, and Djamel Eddine Khatmi (2018), " Inclusion Complex Formation of β-Cyclodextrin with the Nonsteroidal Anti-inflammatory Drug Flufenamic Acid: Computational Study" , Volume 11(2).Pages 203-209, ISSN:1998953, Journal Macroheterocycles.

4.   Belgacem Bezzina,Rayenne Djémil,;Djamel eddine Khatmi, Stéphane Humbel, Yannick Carissan (2018),"  Computational insights about the dynamic behavior for the inclusion process of deprotonated and neutral aspirin in β-cyclodextrin ",Volume 92, Issue 1–2, pp 115–127, ISSN: 1388-3127 (Print) 1573-1111 (Online), Journal of Inclusion Phenomena and Macrocyclic Chemistry

5.  Nigri Soraya, Djemil Rayenne, Messaoudi Boulanouar and Oumeddour Rabaha (2018), "  Structure-Corrosion Inhibition Performance Relationship: Application to Some Natural Free Acids and Antioxidants ", Volume 36(1), Pages23-34,  ISSN 0872-1904, Journal Portugaliae Electrochimica Acta                                                                                                                

6.  Fatima Mzyène, Saâd Moulay, Kheireddine Bal, Fatiha Madi (2018), "  Biomimetic approach towards the preparation of hydroxyapatite and hydroxyapatite/chitosan/β-cyclodextrin nanoparticles: application to controlled drug release ", Volume 92, Issue 3–4, pp 381–394, ISSN: 1388-3127 (Print) 1573-1111 (Online), Journal of Inclusion Phenomena and Macrocyclic Chemistry



   ► Hassina ATTOUI YAHIA, Ouassila ATTOUI YAHIA, Djemeleddine KHATMI, Roubila BELGHICHE, Amel BOUZITOUNA , “  Quantum Chemical Investigations on Hydrogene Bonding Interactions Established in the Inclusion Complex Beta - Cyclodextrin/ Benzocaine Through The DFT AIM and NBO Approaches” 2017, Journal of inclusion phenomenon and macrocyclic chemistry

Abdelaziz BOUHADIBA, Youkhourta BELHOCINE, Mohamed RAHIM, Imene DJILANI, Leila NOUAR, Djameleddine KHATMI, ” Host - Guest Interaction Between Tyrosine and Beta- Cyclodextrin: Molecular Modeling and nuclear studies”, 233 (2017) 358-363, Journal of Molecular Liquids. URL :

► Mouna CHERIET, Fatiha MADI, Leila NOUAR, Ismahan LAFIFI, Safia HIMRI, Nora MERABET, Djameleddine KHATMI (2017), “ A DFT Study of Inclusion Complexes of the Antituberculosis Drugs Pyrazinamide and Isoniazid with cucurbit [7]uril”,  Volume 89, Issue 1–2, pp 127–136.ISSN: 1388-3127 (Print) 1573-1111 (Online)  , Journal of inclusion phenomenon and macrocyclic chemistry.   URL :

 Moukhtari Abdelaali, Madi Fatiha , Nouar Leila, Merabet Nora, Cheriet Mouna,Haiahem Sakina, Khatmi Djamel Eddine, ” Computational approach in the study of the inclusion processes of Thymol with β-cyclodextrin”, 242 (2017) 714–721Journal of Molecular Liquids.  URL :



   Mansour MOHAMED BOUNABA, KHATMI Djameleddine, Humbel Stephane, Rayenne DJÉMIL,MADI Fatiha, NOUAR Leila,  ”Molecular dynamics and quantum mechanics study of the[2-oxo-N-phenyl-3-oxazolidinesulfonamide@β-cyclodextrin] complex” 222 (2016) 777–782ISSN:01677322. Volume 222. Journal of Molecular Liquids. URL :

Amal ZABOUB,,Fatiha MADI, Rachid MERDES, Messaouda MOHAMEDI, Leila NOUAR,  ” A combined DFT and experimental study of proline/β-cyclodextrin inclusion complex” 216 (2016) 716–723ISSN:01677322. Journal of Molecular Liquids. URL :

Lahcene Abdelmalek, MADI Fatiha, NOUAR Leila, Cheriet Mouna, MERABAT Nora, KHATMI Djameleddine, ” Computational study of inclusion complex formation between carvacrol and β-cyclodextrin in vacuum and in water: Charge transfer, electronic transitions and NBO analysis ” 224 (2016) 62–71. ISSN:01677322 .Journal of Molecular Liquids. URL :



 Zekri  Kamel  Eddine,  MADI  Fatiha, Zaboub  Amal, NOUAR  Leila, Merdes  Rachid,  “Investigation  of  the  inclusion  complex  of  tolfenamic  acid  with β -cyclodextrin:  Geometry  and  NBO  analysis”. Comptes Rendus Chimie. 

 Ouassila  Attoui-Yahia, Djameleddine  Khatmi, Khairedine  Kraim,  Fouad  Ferkous, “Hydrogen  bonding  investigation  in  Pyridoxine/ β –cyclodextrin complex  based  on  QTAIM  and  NBO  approaches”. Journal of the Taiwan  Institute of Chemical  Engineers.

 Rayenne Djemil, Ouassila Attoui-Yahia, and Djameleddine Khatmi, “DFT-ONIOM study of the dopamine –β -CD complex: NBO and AIM analysis”. http://Canadienne de Chimie

Imene Djilani,  Fatiha  Madi, Leila  Nouar,  Sakina  Haiahem,  Mohamed  Rahim, Djamel Eddine  Khatmi,  Abdelaziz  Bouhadiba, “Theoretical  investigation  to  characterize  the  inclusion complex  of  a-lipoic  acid  and  β -cyclodextrin”. Comptes Rendus Chimie . http://

Merabet Nora, Madi Fatiha, Nouar Leila, Haiahem Sakina, Khatmi DjamelEddine,  “Density functional study of inclusion complex of Albendazole/cucurbit [7]uril: Structure, electronic properties, NBO, GIAO and TD-DFT analysis”. Journal of Molecular Liquids.  http://

► Madi Fatiha, Bounefla Faiza, Kirati Ichraf, Nouar Leila, Khatmi Djamel Eddine, “  TD-DFT calculations of visible spectra and structural studies of carbendazim inclusion complex with cucurbit[7]uril ”. Journal of the Taiwan Institute of Chemical Engineers.

  A. Antony Muthu Prabhu, G.S. Suresh Kumar, Madi Fatiha, S. Sorimuthu M. Sundar Raj “Encapsulation of phenylalanine and 3,4-dihydroxyphenylalanine into β -cyclodextrin: Spectral and molecular modeling studies”. Journal of Molecular Structure. http:// www.



► I. LAFIFI, D. KHATMI , “Chapter 13-Theoretical Investigation of the Intramolecular H-Bonding on Tautomerism”. Volume 68 (2014), Pages 257-268, Advances in Quantum Chemistry. 

http: //

 I. DJILANI, L. NOUAR, F. MADI, S. HAIAHEM, A. BOUHADIBA, D. KHATMI,  “Chapter 15- Molecular Modeling Study of Neutral and Cationic Species of Ortho-Anisidine by β- Cyclodextrin”. Volume 68 (2014), Pages 279-291, Advances in Quantum Chemistry. http: //

  M. RAHIM, F. MADI, L. NOUAR, S. HAIAHEM, D. FATEH, D. KHATMI,  “Chapter 14- β- Cyclodextrin Interaction with Edaravone Molecular Modeling Study”. Volume 68 (2014), Pages 269-278, Advances in Quantum Chemistry .

 Mouhamed Rahim, Fatiha Madi, Leila Nouar, Abdelazize Bouhdiba, Sakina Haiahem, Djemeleddine Khatmi, Youghourta Belhocine. “Driving Forces and Electronic Structure in β- Cyclodextrin/3,3΄Diaminodiphenylsulphone Complex”. Volume 199 (2014), Pages 501-510, Journal of Molecular Liquids.

Lachi Nadia, Khatmi Djameleddine, Djémil  Rayenne, " Theoretical Study of Inclusion Processes of Octopamine with β- Cyclodextrin : PM6, ONIOM, and NBO analysis ”. Volume 17, Issue 12 (2014), Pages 1169 -1175, Comptes Rendus Chimie. http://

►  Largate Leila, Madi Fatiha, Khatmi Djameleddine, Nouar Leila, “Investigation of the Inclusion Processes of N-Acetyl-4-Aminophenol with Me- β- Cyclodextrin; A Computational Study”. Volume 45, Issue 2 (2014), Pages 387-392, Journal of the Taiwan Institute of Chemical Engineers.



  Sakina HIAHEM, Leila NOUAR, Imen DJILANI, Abdelaziz BOUHDIBA, Fatiha MADI and KHATMI Djameleddine,"Host-Guest complex between b-cyclodextrin and paeonol: a theoretical approach". 16 (2013) 372-379 Comptes Rendus Chimie.

  BOUHDIBA Abdelaziz, NOUAR Leila, HAIAHEM Sakina, DJILANI Imen, MADI Fatiha and KHATMI Djameleddine, "Theoretical investigation study based on PM3MM and ONIOM2 calculations of b cyclodextrin complexes with diphenylamine".

DJILANI Imen, NOUAR Leila, MADI Fatiha, Bouhdiba Abdelaziz and KHATMI Djameleddine, "Inclusion complexes of ortho-anisidine and b-cyclodextrin: a quantum mechanics calculations". 16 (2013) 696-703, Comptes Rendus Chimie.

 MADI Fatiha, KHATMI Djameleddine, NOUAR Leila and LARGATE Leila, "Computational study on the encapsulation of ethyl paraben into b-cyclodextrin". 76 (2013) 379-384. Journal of inclusion phenomenon and macrocyclic chemistry

  MADI Fatiha, KHATMI Djameleddine and LARGATE Leila,"Computational investigation of enol/ketol chlorampenicol with b-cyclodextrin". 77 (2013) 421-427, Journal of inclusion phenomenon and macrocyclic chemistry



MADI fatiha, LARGATE Leila, NOUAR Leila and KHATMI djameleddine, "Theoretical study of the inclusion processes of ethyl p-hydroxybenzoate with ß-cyclodextrin: PM3MM and ONIOM2 calculations".43 (2012) 868-872, Journal of the Taiwan institute of chemical engineers.

  HAIAHEM sakina, BOUHDIBA abdelaziz, NOUAR Leila, DJILANI Imen, MADI Fatiha and KHATMI djameleddine.”Molecular docking study on ß-cyclodextrin interactions of metobromuron and [3-(p-bromophenyl)-1-methoxy-1-methylurea]”.74(2012) 191-200, Journal of inclusion phenomenon and macrocyclic chemistry.

►  BENGHODBANE Soraya and KHATMI Djameleddine, "A theoretical study on the inclusion complexation of doxycycline with Crysmeb.,15 (2012) 371-377. Comptes Rendus Chimie.

 ►Samah HADJAr and KHATMI Djameleddine," Electronic structure and H-bond interactions in b/cyclodextrin / piroxicam complex".volume 9,(2012) 1-6 . Journal of computational and theoretical Nanoscience

 DJEMIL Rayenne and KHATMI Djameleddine."Quantum mechanical study of complexation of dopamine and epinephrine with b-cyclodextrin using PM6, ONIOM2 and NBO".9 (2012) 1571-1576. Journal of computational and theoretical Nanoscience

Nassima MALAM, Djameleddine KHATMI, Salah eddine AZZOUZ, Soraya BENGHODBANE and ATTOUI Ouassila Yahia, "Computational studies of 1:2 complex between retinol propionate and b cyclodextrin". 73 (2012) 305-312. Journal of inclusion phenomenon and macrocyclic chemistry,