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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 Abstract  PDF
Neha Kumari, Ruchika Sharma, Archana Akaram Yadav, Sandeep Ashok Sankpal, Jayakumar Mohan Raj, Saminathan Murugavel, Rajni Kant
 
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 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 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 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 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 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 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 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 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 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 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 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 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 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 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, 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
 
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 2 (2018): June 2018 Microwave synthesis of some N-phenylhydrazine-1-carbothioamide Schiff bases Abstract  PDF
Bushra Kamil Al-Salami
 
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