biblio

Found 7 results
Filters: Keyword is computational chemistry  [Clear All Filters]
2023
T. Singh Verma, Samal, P. Paramita, Selvaraj, K., and Krishnamurty, S., “Can Li atoms anchored on boron- and nitrogen-doped graphene catalyze dinitrogen molecules to ammonia? a DFT study”, ChemPhysChem, vol. 24, no. 12, 2023.
2022
S. Banerjee and Vanka, K., “Computational insights into hydroboration with acyclic alpha-Borylamido-germylene and stannylene catalysts: Cooperative dual catalysis the key to system efficiency”, Polyhedron, vol. 222, p. 115907, 2022.
2021
P. M. Jadhav, Pandey, R. K., and Kulkarni, A. A., “Estimation of reaction kinetics for aromatic and heterocycles nitration in mixed acids through computational chemistry approach”, International Journal of Chemical Kinetics, vol. 53, no. 3, pp. 319-332, 2021.
2020
B. B. Kashid, Salunkhe, P. H., Dongare, B. B., More, K. R., Khedkar, V. M., and Ghanwat, A. A., “Synthesis of novel of 2, 5-disubstituted 1, 3, 4-oxadiazole derivatives and their in vitro anti-inflammatory, anti-oxidant evaluation, and molecular docking study”, Bioorganic & Medicinal Chemistry Letters, vol. 30, no. 12, p. 127136, 2020.
2017
A. S. Gaur, Bhardwaj, A., Sharma, A., John, L., Vivek, M. R., Tripathi, N., Bharatam, P. V., Kumar, R., Janardhan, S., Mori, A., Banerji, A., Lynn, A. M., Hemrom, A. J., Passi, A., Singh, A., Kumar, A., Muvva, C., Madhuri, C., Choudhury, C., Kumar, D. A., Pandit, D., Bharti, D. R., Kumar, D., Singam, E. A., Raghava, G. P., Sailaja, H., Jangra, H., Raithatha, K., Tanneeru, K., Chaudhary, K., Karthikeyan, M., Prasanthi, M., Kumar, N., Yedukondalu, N., Rajput, N. K., Saranya, P. S., Narang, P., Dutta, P., and Krishnan, R., “Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis”, Journal of Chemical Sciences, vol. 129, no. 5, pp. 515-531, 2017.
M. Ahmad Rizvi, Mane, M., Khuroo, M. Akbar, and Peerzada, G. Mustafa, “Computational survey of ligand properties on iron(III)-iron(II) redox potential: exploring natural attenuation of nitroaromatic compounds”, Monatshefte Fur Chemie, vol. 148, no. 4, pp. 655-668, 2017.
2012
A. Bhattacharya, “Converting ab initio energies to enthalpies of formation of free radicals. I. new atom equivalents for alkyl radicals”, Aiche Journal, vol. 58, no. 2, pp. 600-609, 2012.