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Vol 12, No 4 (2021): December 2021 Comparative assessment of some benzodiazepine drugs based on Density Functional Theory, molecular docking, and ADMET studies Abstract  PDF
Monir Uzzaman, Amrin Ahsan, Mohammad Nasir Uddin
 
Vol 12, No 4 (2021): December 2021 X-ray diffraction and Density Functional Theory based structural analyses of 2-phenyl-4-(prop-2-yn-1-yl)-1,2,4-triazolone Abstract  PDF
Shilpa Mallappa Somagond, Ahmedraza Mavazzan, Suresh Fakkirappa Madar, Madivalagouda Sannaikar, Shankar Madan Kumar, Sanjeev Ramchandra Inamdar, Aravind Raviraj Nesaragi, Jagadeesh Prasad Dasappa, Ravindra Ramappa Kamble
 
Vol 13, No 4 (2022): December 2022 A density functional study of the coronene-pyrrole system in relation to its possible application as NO2 and NH3 sensors Abstract  PDF
Cinthya Susana Olmedo-Martinez, Jesus Moises Hernandez-Duarte, Roberto Mejia-Olvera, Sandy Maria Pacheco-Ortin, Esther Agacino-Valdes
 
Vol 14, No 1 (2023): March 2023 Synthesis, crystal structure, DFT/HF, Hirshfeld surface, and molecular docking analysis of 4-(tert-butyl)-4-nitro-1,1-biphenyl Abstract  PDF
Neha Kumari, Ruchika Sharma, Archana Akaram Yadav, Sandeep Ashok Sankpal, Jayakumar Mohan Raj, Saminathan Murugavel, Rajni Kant
 
Vol 11, No 3 (2020): September 2020 Computational approach for predicting the adsorption properties and inhibition of some antiretroviral drugs on copper corrosion in HNO3 Abstract  PDF
Mougo André Tigori, Amadou Kouyaté, Victorien Kouakou, Paulin Marius Niamien, Albert Trokourey
 
Vol 4, No 4 (2013): December 2013 Green synthesis of novel pyrazole containing Schiff base derivatives as antibacterial agents on the bases of in-vitro and DFT Abstract  PDF
Salman Ahmad Khan, Abdullah Mohamed Asiri, Abdulrhim Alabbas Basheike, Kamlesh Sharma
 
Vol 6, No 4 (2015): December 2015 Reactions of the halonium ions of carenes and pinenes: An experimental and theoretical study Abstract  PDF
Lee Jonathan Silverberg, Kurt Andrew Kistler, Kyle Brobst, Hemant Prabhakar Yennawar, Anthony Lagalante, Gang He, Khalid Ali, Ashbyilyin Blatt, Shalay Foster, Dennis Grossman, Stefan Hegel, Michael Minehan, Dana Valinsky, James Gabriel Yeasted
 
Vol 12, No 2 (2021): June 2021 Synthesis, crystal structure with free radical scavenging activity and theoretical studies of Schiff bases derived from 1-naphthylamine, 2,6-diisopropylaniline, and substituted benzaldehyde Abstract  PDF
Segun Daniel Oladipo, Tunde Lewis Yusuf, Sizwe Joshua Zamisa, Gideon Femi Tolufashe, Kolawole Ayodapo Olofinsan, Zikhona Tywabi-Ngeva, Nonhlangabezo Mabuba
 
Vol 5, No 1 (2014): March 2014 Green synthesis, antibacterial activity and computational study of pyrazoline and pyrimidine derivatives from 3-(3,4-dimethoxy-phenyl-1-(2,5-dimethyl-thiophen-3-yl)-propenone Abstract  PDF
Salman Ahmad Khan, Abdullah Mohamed Asiri, Sanjay Kumar, Kamlesh Sharma
 
Vol 2, No 2 (2011): June 2011 Theoretical and experimental studies on 2-(2-methyl-5-nitro-1-imidazolyl)ethanol Abstract  PDF
Sirukarumbur Panduranga Vijaya Chamundeeswari, Emmanuel Rajan James Jebaseelan Samuel, Namadevan Sundaraganesan
 
Vol 2, No 2 (2011): June 2011 Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations Abstract  PDF
Ponnusamy Munusamy Anbarasan, Palanivel Senthil Kumar, Kolandan Vasudevan, Raji Govindan, Annamalai Prakasam, Munusamy Geetha
 
Vol 11, No 4 (2020): December 2020 Mechanistic insight into propane dehydrogenation into propylene over chromium (III) oxide by cluster approach and Density Functional Theory calculations Abstract  PDF
Toyese Oyegoke, Fadimatu Nyako Dabai, Adamu Uzairu, Baba El-Yakubu Jibril
 
Vol 1, No 2 (2010): June 2010 Theory and computations of two-photon absorbing photochromic chromophores Abstract  PDF
Artem E. Masunov, Ivan A. Mikhailov
 
Vol 3, No 3 (2012): September 2012 Theoretical density functional study of gas-phase tautomerization and acidity of 5-methylhydantoin and its thio derivatives Abstract  PDF
Zaki Sulieman Safi
 
Vol 1, No 1 (2010): March 2010 Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one Abstract  PDF
Chacko Yohannan Panicker, Hema Tresa Varghese, Kalappat Raman Ambujakshan, Samuel Mathew, Subarna Ganguli, Ashis Kumar Nanda, Christian Van Alsenoy, Sheena Mary Yohannan
 
Vol 13, No 2 (2022): June 2022 Synthesis, X-ray crystal structure, DFT, Hirshfeld surfaces, energy frameworks, and molecular docking analysis of a bicyclic ortho-aminocarbonitrile derivative Abstract  PDF
Ruchika Sharma, Sandeep Ashok Sankpal, Pradeep Jangonda Patil, Saminathan Murugavel, Sonachalam Sundramoorthy, Rajni Kant
 
Vol 10, No 2 (2019): June 2019 Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride Abstract  PDF
Sebile Işık Büyükekşi, Namık Özdemir, Abdurrahman Şengül
 
Vol 12, No 3 (2021): September 2021 Theoretical study of the adsorption of BMSF-BENZ drug for osteoporosis disease treatment on Al-doped carbon nanotubes (Al-CNT) as a drug delivery vehicle Abstract  PDF
Zaid Husham Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli
 
Vol 6, No 3 (2015): September 2015 Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrene molecule - A Density Functional study Abstract  PDF
Muntadar Abd Al-Barri Hussain Al-Yassiri, Muthana Shanshal
 
Vol 12, No 4 (2021): December 2021 Crystal structure, Hirshfeld surface analysis, and DFT studies of N-(2-chlorophenylcarbamothioyl)cyclohexanecarboxamide Abstract  PDF
Cemal Koray Ozer, Ummuhan Solmaz, Hakan Arslan
 
Vol 14, No 1 (2023): March 2023 Orange to red emissive aldehyde substituted donor-π-acceptor phenothiazine derivatives: Optoelectronic, DFT and thermal studies Abstract  PDF
Shivaraj Mantur, Mallikarjun Kalagouda Patil, Afra Quasar Abdul Rasheed Nadaf, Mahesh Sadashivappa Najare, Mohammed Yaseen, Aravind Raviraj Nesaragi, Sanjeev Ramchandra Inamdar, Imtiyaz Ahmed Khazi, Ravindra Ramappa Kamble
 
Vol 5, No 2 (2014): June 2014 Ab initio calculations of 13C NMR chemical shielding in some N4O2, N4S2 and N6 Schiff base ligands containing piperazine moiety Abstract  PDF
Majid Rezaeivala, Sam Daftari
 
Vol 6, No 3 (2015): September 2015 Synthesis, characterization of flavone, isoflavone, and 2,3-dihydrobenzofuran-3-carboxylate and density functional theory studies Abstract  PDF
Huma Aslam Bhatti, Nizam Uddin, Khurshid Ayub, Bibi Saima, Maliha Uroos, Jamshed Iqbal, Shazia Anjum, Mark Edward Light, Abdul Hameed, Khalid Mohammed Khan
 
Vol 9, No 1 (2018): March 2018 Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives Abstract  PDF
Asmaa Mahmoud Fahim, Ahmad Mahmoud Farag, Mohamed Rabie Shaaban, Eman Ali Ragab
 
Vol 10, No 4 (2019): December 2019 Vibrational spectroscopic and Hirshfeld surface analysis of N,N'-(azanediylbis(2,1-phenylene))bis(2-chloropropanamide) Abstract  PDF
Aysegul Suzan Polat, Ilkay Gumus, Hakan Arslan
 
Vol 13, No 1 (2022): March 2022 Solvatochromism and ZINDO-IEFPCM solvation study on NHS ester activated AF514 and AF532 dyes: Evaluation of the dipole moments Abstract  PDF
Mallikarjun Kalagouda Patil, Mare Goudar Kotresh, Tarimakki Shankar Tilakraj, Sanjeev Ramchandra Inamdar
 
Vol 10, No 4 (2019): December 2019 Hirshfeld surface and theoretical studies of 2,2,2-trichloro-N,N-bis(2-(2,2,2-trichloroacetamido)phenyl)acetamide compound Abstract  PDF
Immihan Sezen Aydogdu, Ilkay Gumus, Hakan Arslan
 
Vol 8, No 3 (2017): September 2017 Carbon Aerogels: a study with different models of the effect resorcinol/catalyst at different ratios after pyrolysis and the effect on textural properties Abstract  PDF
Rafael Alberto Fonseca-Correa, Marlon Jose Bastidas-Barranco, Liliana Giraldo, Juan Carlos Moreno-Piraján
 
Vol 10, No 4 (2019): December 2019 Detailed analytical studies of 1,2,4-triazole derivatized quinoline Abstract  PDF
Shilpa Mallappa Somagond, Manjunath Ningappa Wari, Saba Kauser Jaweed Shaikh, Sanjeev Ramchandra Inamdar, Madan Kumar Shankar, Dasappa Jagadeesh Prasad, Ravindra Ramappa Kamble
 
Vol 9, No 4 (2018): December 2018 TD-DFT calculations, electronic structure, natural bond orbital analysis, nonlinear optical properties electronic absorption spectra and antimicrobial activity application of new bis-spiropipridinon/pyrazole derivatives Abstract  PDF
Shimaa Abdel Halim
 
Vol 14, No 1 (2023): March 2023 Synthesis, crystal structure, DFT and Hirshfeld surface analysis of 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide Abstract  PDF
Ramakrishnan Elancheran, Balakrishnan Karthikeyan, Subramanian Srinivasan, Kuppusamy Krishnasamy, Senthamaraikannan Kabilan
 
Vol 10, No 2 (2019): June 2019 Electronic structure and dosage correlation of 1,4-benzodiazepines Abstract  PDF
Raghdaa Adel Massoud, Mohamed Abdalla Makhyoun
 
Vol 4, No 3 (2013): September 2013 Complexation of manganese(II), cobalt(II), nickel(II) and copper(II) by a ligand derived from 1,2,4-triazole: Potentiometric studies and Density Functional Theory calculations Abstract  PDF
Ouassini Benali Baitich, Nawel Lechani, Maamar Hamdi, Fahima Aklil, Samia Khabouche, Djaffar Kheffache, Sofiane Moussi, Ourida Ouamerali
 
Vol 14, No 1 (2023): March 2023 A hydroxypropiophenone-based fluorescent probe for the selective determination of Al(III) ions in aqueous ethanol Abstract  PDF
Chandni Singh, Divya Pratap Singh, Sunil Kumar Singh, Romi Dwivedi, Ashish Kumar Singh, Vinod Prasad Singh
 
Vol 9, No 2 (2018): June 2018 Microwave synthesis of some N-phenylhydrazine-1-carbothioamide Schiff bases Abstract  PDF
Bushra Kamil Al-Salami
 
Vol 12, No 4 (2021): December 2021 Crystal structure, Hirshfeld surface, and DFT studies of 4-((pyrrolidin-1-ylsulfonyl)methyl)aniline Abstract  PDF
Soundararajan Krishnan, Thanigaimani Kaliyaperumal, Ramalingam Marimuthu, Sethuraman Velusamy
 
Vol 13, No 4 (2022): December 2022 Crystal structure, in silico molecular docking, DFT analysis and ADMET studies of N-(2-methoxy-benzyl)-acetamide Abstract  PDF
Suganya Murugan, Prasanth Gunasekaran, Jayasudha Nehru, Anaglit Catherine Paul, Necmi Dege, Emine Berrin Cinar, Savaridasson Jose Kavitha, Kasthuri Balasubramani, Kaliyaperumal Thanigaimani, Venkatachalam Rajakannan, Madhukar Hemamalini
 
Vol 13, No 2 (2022): June 2022 A theoretical density functional theory calculation-based analysis of conformers of p-xylene Abstract  PDF
Mohammad Suhail
 
Vol 13, No 1 (2022): March 2022 Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies on (2,2’-bipyridine)chlorobis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) complex Abstract  PDF
Soundararajan Eswari, Subbiah Thirumaran
 
Vol 12, No 4 (2021): December 2021 Investigations on spectroscopic characterizations, molecular docking, NBO, drug-Likeness, and ADME properties of 4H-1,2,4-triazol-4-amine by combined computational approach Abstract  PDF
Sibel Celik, Senay Yurdakul
 
Vol 13, No 1 (2022): March 2022 Theoretical study of a single-walled carbon nanotube and a cellulose biofiber as 5-fluorouracil anti-cancer drug carriers Abstract  PDF
Eshraq Ahmed Abdullah
 
Vol 6, No 3 (2015): September 2015 Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations Abstract  PDF
Rafid Hmedan Al-Asadi, Bahjat Ali Saeed, Tarik Ali Fahad
 
Vol 13, No 4 (2022): December 2022 The crystal magnification, characterization, X-ray single crystal structure, thermal behavior, and computational studies of the 2,4,6-trimethylpyridinium picrate Abstract  PDF
Nahide Burcu Arslan, Fatma Aydin
 
Vol 8, No 4 (2017): December 2017 Heteroaromatization with 4-phenyldiazenyl-1-naphthol. Part III: One-pot synthesis and DFT study of 4H-naphthopyran derivatives Abstract  PDF
Hany Mostafa Mohamed, Ashraf Hassan Fekry Abd El-Wahab, Tarek Maamon El-Gogary
 
Vol 8, No 3 (2017): September 2017 C-C and C-H bond cleavage reactions in the chrysene and perylene aromatic molecules: An ab-initio density functional theory study Abstract  PDF
Muthana Abduljabbar Shanshal, Qhatan Adnan Yusuf
 
Vol 11, No 2 (2020): June 2020 Theoretical DFT study of Cannizzaro reaction mechanism: A mini perspective Abstract  PDF
Mohammad Suhail, Sofi Danish Mukhtar, Imran Ali, Ariba Ansari, Saiyam Arora
 
Vol 10, No 4 (2019): December 2019 C-C and C-H bond cleavage reactions in acenaphthylene aromatic molecule, an ab-initio density functional theory study Abstract  PDF
Muthana Abduljabbar Shanshal, Qhatan Adnan Yusuf
 
Vol 2, No 4 (2011): December 2011 A DFT study for the structures and electronic spectra of 2,3-dihydropyridine-4-ones Abstract  PDF
Bahjat Ali Saeed, Rita Sabah Elias
 
Vol 12, No 4 (2021): December 2021 Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of N,N'-bis(3-quinolyl-methylene)diphenylethanedione dihydrazone Abstract  PDF
Goutam Kumar Patra, Amit Kumar Manna, Dinesh De
 
Vol 9, No 3 (2018): September 2018 Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates Abstract  PDF
Vahidreza Darugar, Mohammad Vakili, Sayyed Faramarz Tayyari, Fadhil Suleiman Kamounah, Raheleh Afzali
 
Vol 13, No 1 (2022): March 2022 Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of 2,2'-(((methylene-bis(4,1-phenylene))bis(azanylylidene))bis(methanylylidene))diphenol Abstract  PDF
Goutam Kumar Patra, Dinesh De
 
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