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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 |
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Monir Uzzaman, Amrin Ahsan, Mohammad Nasir Uddin |
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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 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 |
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Cinthya Susana Olmedo-Martinez, Jesus Moises Hernandez-Duarte, Roberto Mejia-Olvera, Sandy Maria Pacheco-Ortin, Esther Agacino-Valdes |
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Vol 14, No 3 (2023): September 2023 |
Synthesis and structural characterization and DFT calculations of the organic salt crystal obtaining 9-aminoacridine and picric acid: 9-Aminoacridinium picrate |
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Fatma Aydin, Nahide Burcu Arslan |
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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 |
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Neha Kumari, Ruchika Sharma, Archana Akaram Yadav, Sandeep Ashok Sankpal, Jayakumar Mohan Raj, Saminathan Murugavel, Rajni Kant |
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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 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 6, No 4 (2015): December 2015 |
Reactions of the halonium ions of carenes and pinenes: An experimental and theoretical study |
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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 |
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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 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 |
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Salman Ahmad Khan, Abdullah Mohamed Asiri, Sanjay Kumar, Kamlesh Sharma |
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Vol 2, No 2 (2011): June 2011 |
Theoretical and experimental studies on 2-(2-methyl-5-nitro-1-imidazolyl)ethanol |
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Sirukarumbur Panduranga Vijaya Chamundeeswari, Emmanuel Rajan James Jebaseelan Samuel, Namadevan Sundaraganesan |
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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 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 1, No 2 (2010): June 2010 |
Theory and computations of two-photon absorbing photochromic chromophores |
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Artem E. Masunov, Ivan A. Mikhailov |
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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 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 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 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 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 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 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 14, No 1 (2023): March 2023 |
Orange to red emissive aldehyde substituted donor-π-acceptor phenothiazine derivatives: Optoelectronic, DFT and thermal studies |
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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 |
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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 6, No 3 (2015): September 2015 |
Synthesis, characterization of flavone, isoflavone, and 2,3-dihydrobenzofuran-3-carboxylate and density functional theory studies |
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Huma Aslam Bhatti, Nizam Uddin, Khurshid Ayub, Bibi Saima, Maliha Uroos, Jamshed Iqbal, Shazia Anjum, Mark Edward Light, Abdul Hameed, Khalid Mohammed Khan |
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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 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 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 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 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 |
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Rafael Alberto Fonseca-Correa, Marlon Jose Bastidas-Barranco, Liliana Giraldo, Juan Carlos Moreno-Piraján |
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Vol 14, No 2 (2023): June 2023 |
Computational insights into the corrosion inhibition potential of some pyridine derivatives: A DFT approach |
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Abhinay Thakur, Ashish Kumar |
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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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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 14, No 1 (2023): March 2023 |
Synthesis, crystal structure, DFT and Hirshfeld surface analysis of 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide |
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Ramakrishnan Elancheran, Balakrishnan Karthikeyan, Subramanian Srinivasan, Kuppusamy Krishnasamy, Senthamaraikannan Kabilan |
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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 14, No 3 (2023): September 2023 |
Study of expired Fuclo 500 drug as an environmentally sustainable corrosion inhibitor |
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Aphouet Aurelie Koffi, N'guadi Blaise Allou, Mougo Andre Tigori, Teminfolo Yaya Soro, Albert Trokourey, Paulin Marius Niamien |
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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 14, No 1 (2023): March 2023 |
A hydroxypropiophenone-based fluorescent probe for the selective determination of Al(III) ions in aqueous ethanol |
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Chandni Singh, Divya Pratap Singh, Sunil Kumar Singh, Romi Dwivedi, Ashish Kumar Singh, Vinod Prasad Singh |
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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 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 13, No 4 (2022): December 2022 |
Crystal structure, in silico molecular docking, DFT analysis and ADMET studies of N-(2-methoxy-benzyl)-acetamide |
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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 |
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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 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 14, No 2 (2023): June 2023 |
QSAR study of benzofuran and indole derivatives to predict new compounds as histone lysine methyl transferase inhibitors |
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Kaushik Sarkar, Sraboni Ghosh, Rajesh Kumar Das |
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Vol 14, No 3 (2023): September 2023 |
Coumarin-hydrazone-based fluorescence sensor for Al(III) detection in aqueous solution: DFT calculation and DNA interaction studies |
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Sunshine Dominic Kurbah, Ndege Simisi Clovis |
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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 14, No 3 (2023): September 2023 |
Green synthesis of silver nano-catalyst using ionic liquid and their photocatalytic application to the reduction of p-nitrophenol |
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Ravi Ranjan, Durga Gupta, Madhulata Shukla |
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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 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 |
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Eshraq Ahmed Abdullah |
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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 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 |
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Nahide Burcu Arslan, Fatma Aydin |
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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 |
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 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 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 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 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 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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