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| Vol 1, No 1 (2010): March 2010 |
Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide |
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Tuncay Yesilkaynak, Gun Binzet, Fatih Mehmet Emen, Ulrich Flörke, Nevzat Külcü, Hakan Arslan |
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| 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 |
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Ouassini Benali Baitich, Nawel Lechani, Maamar Hamdi, Fahima Aklil, Samia Khabouche, Djaffar Kheffache, Sofiane Moussi, Ourida Ouamerali |
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| Vol 2, No 1 (2011): March 2011 |
Structural and electronic effects of the C2’ substituent in 1,4–benzodiazepines |
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Lígia Rebelo Gomes, Luís Manuel Neves Belchior Faia Santos, José Beleza, John Nicolson Low |
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| 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 |
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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 |
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| Vol 9, No 1 (2018): March 2018 |
Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives |
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Asmaa Mahmoud Fahim, Ahmad Mahmoud Farag, Mohamed Rabie Shaaban, Eman Ali Ragab |
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| 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 |
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Mougo André Tigori, Amadou Kouyaté, Victorien Kouakou, Paulin Marius Niamien, Albert Trokourey |
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| Vol 12, No 3 (2021): September 2021 |
Synthesis, crystal structure elucidation, Hirshfeld surface analysis, 3D energy frameworks and DFT studies of 2-(4-fluorophenoxy) acetic acid |
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Akhileshwari Prabhuswamy, Yasser Hussein Eissa Mohammed, Fares Hezam Al-Ostoot, Geetha Doddanahalli Venkatesh, Sridhar Mandayam Anandalwar, Shaukath Ara Khanum, Lokanath Neratur Krishnappagowda |
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| Vol 12, No 1 (2021): March 2021 |
Synthesis and detailed characterization of a newly synthesized chalcone, 3-(2,5-dimethoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one |
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Madhu Kumar Dogganal Jayappa, Prabhuswamy Akhileshwari, Mandayam Anandalwar Sridhar, Lohith Tumakuru Nagarajappa, Shivegowda Nagaraju, Subrayachar Raghavendra, Manasa Dogganal Jayappa |
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| 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 |
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Chacko Yohannan Panicker, Hema Tresa Varghese, Kalappat Raman Ambujakshan, Samuel Mathew, Subarna Ganguli, Ashis Kumar Nanda, Christian Van Alsenoy, Sheena Mary Yohannan |
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| 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 |
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Sibel Celik, Senay Yurdakul |
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| Vol 10, No 2 (2019): June 2019 |
Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride |
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Sebile Işık Büyükekşi, Namık Özdemir, Abdurrahman Şengül |
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| Vol 11, No 4 (2020): December 2020 |
Imino-pyridyl and PPh3 mixed ligand complexes of Cu(I)X (X: I, Br, and Cl): Synthesis, structure, DFT and Hirshfeld surface studies |
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Jahangir Mondal, Amit Kumar Manna, Goutam Kumar Patra |
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| Vol 8, No 1 (2017): March 2017 |
Density functional computational and X-ray studies on pharmaceutical compound 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-indole |
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Zarife Sibel Şahin, Mine Yarım, Meriç Köksal |
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| 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 |
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Salman Ahmad Khan, Abdullah Mohamed Asiri, Abdulrhim Alabbas Basheike, Kamlesh Sharma |
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| 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 |
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Hany Mostafa Mohamed, Ashraf Hassan Fekry Abd El-Wahab, Tarek Maamon El-Gogary |
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| Vol 8, No 3 (2017): September 2017 |
Synthesis, spectral characterization, thermal analysis and DFT computational studies of 2-(1H-indole-3-yl)-5-methyl-1H-benzimidazole and their Cu(II), Zn(II) and Cd(II) complexes |
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Jabbar Saleh Hadi, Zuhair Ali Abdulnabi, Adil Muala Dhumad |
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| Vol 12, No 1 (2021): March 2021 |
Halide bridged organophosphorus complexes of HgX2 (X: I, Br and Cl): Synthesis, structure and theoretical studies |
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Jahangir Mondal, Amit Kumar Manna, Goutam Kumar Patra |
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| Vol 7, No 2 (2016): June 2016 |
Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules |
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Muthana Abduljabbar Shanshal, Muntadhar Abdulbary Al-Yassiri, Qhatan Adnan Yusof |
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| 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 |
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Ruchika Sharma, Sandeep Ashok Sankpal, Pradeep Jangonda Patil, Saminathan Murugavel, Sonachalam Sundramoorthy, Rajni Kant |
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| Vol 9, No 4 (2018): December 2018 |
Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals |
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Mohamed Abdalla Makhyoun, Raghdaa Adel Massoud |
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| 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 |
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Mallikarjun Kalagouda Patil, Mare Goudar Kotresh, Tarimakki Shankar Tilakraj, Sanjeev Ramchandra Inamdar |
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| Vol 9, No 4 (2018): December 2018 |
Selective colorimetric molecular probe for cyanide ion detection in aqueous solution |
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Yousef Mohammad Hijji, Hani Darwish Tabba, Rajeesha Rajan, Hamzeh Mohammad Abdel-Halim, Musa Ibrahim El-Barghouthi, Hutaf Mustafa Baker |
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| 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 |
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Soundararajan Eswari, Subbiah Thirumaran |
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| 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 |
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Majid Rezaeivala, Sam Daftari |
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| Vol 12, No 4 (2021): December 2021 |
Crystal structure, Hirshfeld surface, and DFT studies of 4-((pyrrolidin-1-ylsulfonyl)methyl)aniline |
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Soundararajan Krishnan, Thanigaimani Kaliyaperumal, Ramalingam Marimuthu, Sethuraman Velusamy |
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| Vol 11, No 4 (2020): December 2020 |
Synthesis, X-ray structure, and DFT analysis of a binary complex of 3,3'-[(3-benzimidazolyl)methylene]bis(4-hydroxy-2H-1-benzopyran-2-one): 5-Methyl-1,3-thiazol-2(3H)-imine |
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Gopal Sharma, Anshul Uppal, Sumati Anthal, Madhukar Baburao Deshmukh, Priyanka Pandharinath Mohire, Tanaji Ramchandra Bhosale, Chellappanpillai Sudarsanakumar, Rajni Kant |
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| 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 |
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Goutam Kumar Patra, Amit Kumar Manna, Dinesh De |
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| Vol 13, No 2 (2022): June 2022 |
A theoretical density functional theory calculation-based analysis of conformers of p-xylene |
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Mohammad Suhail |
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| Vol 2, No 4 (2011): December 2011 |
A DFT study for the structures and electronic spectra of 2,3-dihydropyridine-4-ones |
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Bahjat Ali Saeed, Rita Sabah Elias |
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| Vol 12, No 3 (2021): September 2021 |
Nitroisatin dithiocarbazate: Synthesis, structural characterization, DFT, and docking studies |
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Pedro Henrique do Nascimento Pereira, Jackelinne Camargo Lima, Victor Marcelo Deflon, Geoffroy Roger Pointer Malpass, Ronaldo Junio de Oliveira, Pedro Ivo da Silva Maia |
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| 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 |
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Segun Daniel Oladipo, Tunde Lewis Yusuf, Sizwe Joshua Zamisa, Gideon Femi Tolufashe, Kolawole Ayodapo Olofinsan, Zikhona Tywabi-Ngeva, Nonhlangabezo Mabuba |
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| Vol 1, No 3 (2010): September 2010 |
FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea |
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Chacko Yohannan Panicker, Hema Tresa Varghese, Abraham George, Puthenveettil Kandathil Varkey Thomas |
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| Vol 1, No 2 (2010): June 2010 |
Evaluation of global hardness of atoms based on the commonality in the basic philosophy of the origin and the operational significance of the electronegativity and the hardness. Part I. The Gordy’s scale of electronegativity and the G.H. |
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Nazmul Islam, Dulal C. Ghosh |
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| Vol 3, No 3 (2012): September 2012 |
Theoretical density functional study of gas-phase tautomerization and acidity of 5-methylhydantoin and its thio derivatives |
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Zaki Sulieman Safi |
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| Vol 12, No 4 (2021): December 2021 |
Crystal structure, Hirshfeld surface analysis, and DFT studies of N-(2-chlorophenylcarbamothioyl)cyclohexanecarboxamide |
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Cemal Koray Ozer, Ummuhan Solmaz, Hakan Arslan |
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| 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 |
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Vahidreza Darugar, Mohammad Vakili, Sayyed Faramarz Tayyari, Fadhil Suleiman Kamounah, Raheleh Afzali |
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| 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 |
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Toyese Oyegoke, Fadimatu Nyako Dabai, Adamu Uzairu, Baba El-Yakubu Jibril |
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| Vol 2, No 1 (2011): March 2011 |
Synthesis, FT-IR, FT-Raman and quantum chemical investigations of N-(3-methylphenyl)-2,2-dichloroacetamide |
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Velu Arjunan, Thiruvengadam Rani, Chithathoor Venugopal Mythili, Sriramulu Mohan |
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| Vol 12, No 3 (2021): September 2021 |
Synthesis, crystal structure, and theoretical studies of a macrocyclic silver(I) complex of imino-pyridyl Schiff base ligand |
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Jahangir Mondal, Meman Sahu, Bhaskar Sharma, Rakesh Ganguly, Shubhamoy Chowdhury, Goutam Kumar Patra |
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| 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 |
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Muthana Abduljabbar Shanshal, Qhatan Adnan Yusuf |
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| 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 |
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Ponnusamy Munusamy Anbarasan, Palanivel Senthil Kumar, Kolandan Vasudevan, Raji Govindan, Annamalai Prakasam, Munusamy Geetha |
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| Vol 9, No 2 (2018): June 2018 |
Synthesis, characterization and DFT computational studies of new heterocyclic azo compounds |
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Faeza Almashal, Abeer Mohamed Jabar, Adil Muala Dhumad |
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| Vol 12, No 2 (2021): June 2021 |
Synthesis, spectral, crystallographic, and computational investigation of a novel molecular hybrid 3-(1-((benzoyloxy)imino)ethyl)-2H-chromen-2-ones |
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Kannan Gokula Krishnan, Venugopal Thanikachalam |
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| 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 |
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Muthana Abduljabbar Shanshal, Qhatan Adnan Yusuf |
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| Vol 12, No 3 (2021): September 2021 |
N'-(Pyridin-3-ylmethylene)benzenesulfonohydrazide: Crystal structure, DFT, Hirshfeld surface and in silico anticancer studies |
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Ifeyinwa Stella Ozochukwu, Obinna Chibueze Okpareke, David Chukwuma Izuogu, Akachukwu Ibezim, Oguejiofo Theophilus Ujam, Jonnie Niyi Asegbeloyin |
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| Vol 13, No 2 (2022): June 2022 |
Molecular dynamics of fibric acids |
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Chad Miller, Steven Schildcrout, Howard Mettee, Ganesaratnam Balendiran |
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| 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 |
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Goutam Kumar Patra, Dinesh De |
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| Vol 11, No 2 (2020): June 2020 |
Theoretical DFT study of Cannizzaro reaction mechanism: A mini perspective |
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Mohammad Suhail, Sofi Danish Mukhtar, Imran Ali, Ariba Ansari, Saiyam Arora |
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| 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 |
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Muntadar Abd Al-Barri Hussain Al-Yassiri, Muthana Shanshal |
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| Vol 11, No 1 (2020): March 2020 |
Virtual molecular docking study of some novel carboxamide series as new anti-tubercular agents |
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Mustapha Abdullahi, Adamu Uzairu, Gideon Adamu Shallangwa, David Ebuka Arthur, Bello Abdullahi Umar, Muhammad Tukur Ibrahim |
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| Vol 6, No 3 (2015): September 2015 |
Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations |
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Rafid Hmedan Al-Asadi, Bahjat Ali Saeed, Tarik Ali Fahad |
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| Vol 10, No 4 (2019): December 2019 |
Vibrational spectroscopic and Hirshfeld surface analysis of N,N'-(azanediylbis(2,1-phenylene))bis(2-chloropropanamide) |
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Aysegul Suzan Polat, Ilkay Gumus, Hakan Arslan |
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| 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 |
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Immihan Sezen Aydogdu, Ilkay Gumus, Hakan Arslan |
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| Vol 10, No 3 (2019): September 2019 |
Synthesis, characterization and crystal structure of a novel tetranuclear Co(II) cubane cluster |
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Hong Chen, Jianchun Wu, Mingguo Liu |
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| 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 |
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Shimaa Abdel Halim |
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| Vol 9, No 2 (2018): June 2018 |
Microwave synthesis of some N-phenylhydrazine-1-carbothioamide Schiff bases |
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Bushra Kamil Al-Salami |
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| Vol 1, No 3 (2010): September 2010 |
On the Structure of Liquid Methyl Salicylate: the Role of Intramolecular Hydrogen Bonding |
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Santiago Aparicio, Rafael Alcalde |
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| Vol 4, No 1 (2013): March 2013 |
Synthesis and electronic properties of alkyl- and alkyloxy-curcuminoids |
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Tahseen Abed Al Qader Alsalim, Bahjat Ali Saeed, Rita Sabah Elias, Hanna Sabeeh Abbo, Salam Jaber Titinchi |
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| Vol 10, No 2 (2019): June 2019 |
Electronic structure and dosage correlation of 1,4-benzodiazepines |
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Raghdaa Adel Massoud, Mohamed Abdalla Makhyoun |
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| 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 |
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Zaid Husham Al-Sawaff, Serap Senturk Dalgic, Fatma Kandemirli |
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| Vol 10, No 1 (2019): March 2019 |
Synthesis, crystal structure and in vitro anticancer studies of two bis(8-quinolinolato-N,O)-platinum(II) complexes |
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Hong Chen, Mingguo Liu |
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| Vol 2, No 2 (2011): June 2011 |
Synthesis and electrochemistry of dimanganese(II) complexes of phenol-based dinucleating ligands with four methoxyethyl chelating arms |
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Yuuki Nakayama, Kei Unoura, Yasuhiro Igarashi, Md. Jamil Hossain, Hiroshi Sakiyama |
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| Vol 5, No 2 (2014): June 2014 |
Computational study and antimicrobial activity of few Dapsone Schiff base derivatives |
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Wasfi Abood Al-Masoudi, Tamadher Mohammad Al-Tememy, Rafid Hmedan Al-Assadi |
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| Vol 10, No 4 (2019): December 2019 |
Detailed analytical studies of 1,2,4-triazole derivatized quinoline |
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Shilpa Mallappa Somagond, Manjunath Ningappa Wari, Saba Kauser Jaweed Shaikh, Sanjeev Ramchandra Inamdar, Madan Kumar Shankar, Dasappa Jagadeesh Prasad, Ravindra Ramappa Kamble |
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