Issue Title
Vol 2, No 1 (2011): March 2011 Structural and electronic effects of the C2’ substituent in 1,4–benzodiazepines Abstract  PDF
Lígia Rebelo Gomes, Luís Manuel Neves Belchior Faia Santos, José Beleza, John Nicolson Low
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 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 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 Abstract  PDF
Zarife Sibel Şahin, Mine Yarım, Meriç Köksal
Vol 13, No 3 (2022): September 2022 Electronic band structure of Bi5O7NO3 and its methyl orange removal mechanism Abstract  PDF
Eshraq Ahmed Abdullah
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 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 Abstract  PDF
Sibel Celik, Senay Yurdakul
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 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 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
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 13, No 2 (2022): June 2022 Describing auxin solid state intermolecular interactions using contact descriptors, shape property and molecular fingerprint: comparison of pure auxin crystal and auxin-TIR1 co-crystal Abstract  PDF
Kodjo Djidjole Etse, Koffi Senam Etse, Marie-Luce Akossiwoa Quashie
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 Solvatochromism and ZINDO-IEFPCM solvation study on NHS ester activated AF514 and AF532 dyes: Evaluation of the dipole moments Abstract  PDF
Mallikarjun Kalagouda Patil, Mare Goudar Kotresh, Tarimakki Shankar Tilakraj, Sanjeev Ramchandra Inamdar
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 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 Abstract  PDF
Shimaa Abdel Halim
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