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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 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 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 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 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 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 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 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 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 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 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 |
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 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 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 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 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 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 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 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 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 |
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 |
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 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 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 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 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 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 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 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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