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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 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 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 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 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 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 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 |
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 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 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 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 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 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 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 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 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 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 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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