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Browsing by Subject DFT
Showing results 1 to 19 of 19
| Issue Date | Title | Author(s) |
| 2026-05-26 | Computational studies and in silico evaluation of CO (II) and ZN (II) comples revealing their anti-cance trait | Maitha Nagaraju |
| 2026-05-14 | Cr(II), Co (II) and Co (II) comolexe with 2 aminodiphenylamine derived schiff base ligand : synthesis, characterization, DFT and biological insights | Vishnu Kumar Modanawal |
| 2026-05-20 | Design, synthesis, in vitro and computational analyses of anticancer nicotiamide derivaties | Muhammed Gomec |
| 2026-05-14 | DFT, wavefunction and toxicity analyses of megazol | J Jebasingh Kores |
| 2026-05-26 | (E) -3-(4-Hydroxyphenyl) - 1- (4-methoxyphenyl) prop-2-en-1-one : DFT/TD-DFT- based inverstigations with distinct solvents and in silico ADME profiling | Sumeyya Serin |
| 2026-05-20 | Effect of adsorbed water molecules on reaction profile of Co oxidation catalyzed by Au5 anoclusters | Jyoti Yadav |
| 2026-05-22 | Electronic structure, vibrational spectroscopic assignment antioxidant, anticancer activity and DFT study of sone novel (1-benzyl) 2- (2 alkylaminothiazol -4-yl) benzimidazole | R. L. Anashafer |
| 2026-06-23 | First principles study of optical aspects of penta graphene monolayer undr strain effects | Hamidreza Alborznia |
| 2026-05-29 | Multifaceted analysis of intermolecular in α - terpineol - halobenzenes binary mixtures : Insights from thermophysical, acoustical, and spectral techniques, supported by quantum computational approches | Paras Patel |
| 2026-06-03 | Non-liner optical and electronic properties of oxa[n] circulenes : A theoretical insight | Vipin Kumar |
| 2026-05-20 | Quantum chemical calulations, molecular docking and ADMENT studies of trans - 4- (trifluromethyl) cinnamic acid | S Jeyavijayan |
| 2026-05-20 | Quantum chemical, spectroscopic and third order nonlinera optical investigations on 3 (3- bromophenyl)-l imidazol - ly-propenone | G Arjunan |
| 2026-05-22 | Some pyridyl moiety based metal complexes (viz., Mn+2, Co+2 and Zn+2) as potential anticancer agents and DNA nucleobase interaction : A DFT approach | Benzir Abmed |
| 2026-05-22 | Synthesis and charcterzation niacinamide compounds and computational and experimental investigation of their anticancer and antibacterial activity | Hasim Ertek |
| 2026-05-21 | Synthesis of 2- amio alcholos from imidazole derivatives : experimental and in silico study | Subham Behera |
| 2026-05-20 | Synthesis, characterization, electronic structure, vibrational assignment, HOMO-LIMO, Mulliken charge analysis, docking, antioxdant and anticancer studies of (1-methyl)2-(2- arylamionothiazol - 4- y1) benzimidazole | R L Anashafer |
| 2026-05-20 | Synthesis, computational and biological activities of 2- [2-(4-arylamino) - 4- methylphylenylamiothiazol-5 oyl] naphthalenes | J Jebalenet |
| 2026-06-03 | Synthesis, spectral characterization DFT calculations and investigation of anticancer properties of carbothioamide and metal (Fe II and Cr III) complexes | Elif Guney |
| 2026-06-04 | Virtual screening, molecular docking, MD simulation, MMPBSA, and DFT anlysis of marine drugs in search of molecules effective against KRAS mutation | Supriyo Saha |
