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Vol 14, No 1 (2023): March 2023 A corrected benzene nitration three-step mechanism derived by DFT calculation and MO theory Abstract  PDF
Hongchang Shi
 
Vol 9, No 1 (2018): March 2018 Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives Abstract  PDF
Asmaa Mahmoud Fahim, Ahmad Mahmoud Farag, Mohamed Rabie Shaaban, Eman Ali Ragab
 
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 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 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. Abstract  PDF
Nazmul Islam, Dulal C. Ghosh
 
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 Abstract  PDF
Jabbar Saleh Hadi, Zuhair Ali Abdulnabi, Adil Muala Dhumad
 
Vol 10, No 2 (2019): June 2019 Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride Abstract  PDF
Sebile Işık Büyükekşi, Namık Özdemir, Abdurrahman Şengül
 
Vol 14, No 2 (2023): June 2023 QSAR study of benzofuran and indole derivatives to predict new compounds as histone lysine methyl transferase inhibitors Abstract  PDF
Kaushik Sarkar, Sraboni Ghosh, Rajesh Kumar Das
 
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 Abstract  PDF
Madhu Kumar Dogganal Jayappa, Prabhuswamy Akhileshwari, Mandayam Anandalwar Sridhar, Lohith Tumakuru Nagarajappa, Shivegowda Nagaraju, Subrayachar Raghavendra, Manasa Dogganal Jayappa
 
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 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 Abstract  PDF
Jahangir Mondal, Amit Kumar Manna, Goutam Kumar Patra
 
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 Abstract  PDF
Majid Rezaeivala, Sam Daftari
 
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 9, No 4 (2018): December 2018 Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals Abstract  PDF
Mohamed Abdalla Makhyoun, Raghdaa Adel Massoud
 
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 Abstract  PDF
Sunshine Dominic Kurbah, Ndege Simisi Clovis
 
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 14, No 1 (2023): March 2023 Synthesis, crystal structure, DFT and Hirshfeld surface analysis of 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide Abstract  PDF
Ramakrishnan Elancheran, Balakrishnan Karthikeyan, Subramanian Srinivasan, Kuppusamy Krishnasamy, Senthamaraikannan Kabilan
 
Vol 12, No 1 (2021): March 2021 Halide bridged organophosphorus complexes of HgX2 (X: I, Br and Cl): Synthesis, structure and theoretical studies Abstract  PDF
Jahangir Mondal, Amit Kumar Manna, Goutam Kumar Patra
 
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 Abstract  PDF
Ravi Ranjan, Durga Gupta, Madhulata Shukla
 
Vol 9, No 2 (2018): June 2018 Synthesis, characterization and DFT computational studies of new heterocyclic azo compounds Abstract  PDF
Faeza Almashal, Abeer Mohamed Jabar, Adil Muala Dhumad
 
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 Abstract  PDF
Toyese Oyegoke, Fadimatu Nyako Dabai, Adamu Uzairu, Baba El-Yakubu Jibril
 
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 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 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 Abstract  PDF
Gopal Sharma, Anshul Uppal, Sumati Anthal, Madhukar Baburao Deshmukh, Priyanka Pandharinath Mohire, Tanaji Ramchandra Bhosale, Chellappanpillai Sudarsanakumar, Rajni Kant
 
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 12, No 3 (2021): September 2021 Nitroisatin dithiocarbazate: Synthesis, structural characterization, DFT, and docking studies Abstract  PDF
Pedro Henrique do Nascimento Pereira, Jackelinne Camargo Lima, Victor Marcelo Deflon, Geoffroy Roger Pointer Malpass, Ronaldo Junio de Oliveira, Pedro Ivo da Silva Maia
 
Vol 6, No 3 (2015): September 2015 Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations Abstract  PDF
Rafid Hmedan Al-Asadi, Bahjat Ali Saeed, Tarik Ali Fahad
 
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 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 Abstract  PDF
Fatma Aydin, Nahide Burcu Arslan
 
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 Abstract  PDF
Jahangir Mondal, Meman Sahu, Bhaskar Sharma, Rakesh Ganguly, Shubhamoy Chowdhury, Goutam Kumar Patra
 
Vol 14, No 2 (2023): June 2023 Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives Abstract  PDF
Felix Odame, Tatenda Madanhire, Jerry Joe Ebo Kingsley Harrison, Nathaniel Owusu Boadi, Eric Hosten
 
Vol 12, No 3 (2021): September 2021 N'-(Pyridin-3-ylmethylene)benzenesulfonohydrazide: Crystal structure, DFT, Hirshfeld surface and in silico anticancer studies Abstract  PDF
Ifeyinwa Stella Ozochukwu, Obinna Chibueze Okpareke, David Chukwuma Izuogu, Akachukwu Ibezim, Oguejiofo Theophilus Ujam, Jonnie Niyi Asegbeloyin
 
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 Abstract  PDF
Nahide Burcu Arslan, Fatma Aydin
 
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 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 10, No 4 (2019): December 2019 Detailed analytical studies of 1,2,4-triazole derivatized quinoline Abstract  PDF
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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