| Amino Acid-Functionalized Metal-Organic Frameworks for Asymmetric Base-Metal Catalysis KM Rajashree Newar, +[a] Naved Akhtar, +[a] Neha Antil, +[a] Ajay Kumar, [a ... Angewandte Chemie, 2021 | 68* | 2021 |
| Noscapine anticancer drug designed with ionic liquids to enhance solubility: DFT and ADME approach A Kumar, K Kumari, S Singh, I Bahadur, P Singh Journal of Molecular Liquids 325, 115159, 2021 | 41 | 2021 |
| Aluminum Metal−Organic Framework-Ligated Single-Site Nickel(II)- Hydride for Heterogeneous Chemoselective Catalysis KM Aluminum Metal−Organic Framework-Ligated Single-Site Nickel(II)- Hydride ... ACS Catalysis 11 (2021), 3943-3957, 2021 | 38 | 2021 |
| Chiral Iron(II)-Catalysts within Valinol-Grafted Metal–Organic Frameworks for Enantioselective Reduction of Ketones KM Neha Antil, Naved Akhtar, Rajashree Newar, Wahida Begum, Ajay Kumar ... ACS Catalysis 11 (2021), 10450–10459, 2021 | 36 | 2021 |
| Single-Site Cobalt-Catalyst Ligated with Pyridylimine-Functionalized Metal–Organic Frameworks for Arene and Benzylic Borylation R Newar, W Begum, N Antil, S Shukla, A Kumar, N Akhtar, Balendra, ... Inorganic Chemistry 59 (15), 10473-10481, 2020 | 35 | 2020 |
| Metal-ligand complex formation between ferrous or ferric ion with syringic acid and their anti-oxidant and anti-microbial activities: DFT and molecular docking approach A Kumar, D Kumar, K Kumari, Z Mkhize, LMK Seru, I Bahadur, P Singh Journal of Molecular Liquids 322, 114872, 2021 | 21 | 2021 |
| Metal–Organic Framework-Confined Single-Site Base-Metal Catalyst for Chemoselective Hydrodeoxygenation of Carbonyls and Alcohols N Antil, A Kumar, N Akhtar, R Newar, W Begum, K Manna Inorganic Chemistry 60 (12), 9029-9039, 2021 | 20 | 2021 |
| Kinetics of complex formation of Fe (III) with caffeic acid: Experimental and theoretical study K Singh, A Kumar Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 211, 148-153, 2019 | 20 | 2019 |
| Kinetics of complex formation of Fe(III) with syringic acid: Experimental and theoretical study S Kaman, K Ajay Food Chemistry 265, 96-100, 2018 | 20 | 2018 |
| DFT and docking studies of designed conjugates of noscapines & repurposing drugs: promising inhibitors of main protease of SARS-CoV-2 and falcipan-2 A Kumar, D Kumar, R Kumar, P Singh, R Chandra, K Kumari Journal of Biomolecular Structure and Dynamics 40 (6), 2600-2620, 2022 | 19 | 2022 |
| An insight of novel eutectic mixture between thiazolidine2,4-dione and zinc chloride: Temperature-dependent density functional theory approach KK Madhur Babu Singh, Ajay Kumar, Pallavi Jain, Prashant Singh Journal of Physical Organic Chemistry,, 2021 | 19* | 2021 |
| Promising iron (II) complexes of curcumins: designing, density functional theory, and molecular docking A Kumar, V Kumar, K Kumari, P Jain, NK Kaushik, P Singh Journal of Physical Organic Chemistry 34 (7), e4196, 2021 | 19 | 2021 |
| An insight for the interaction of drugs (acyclovir/ganciclovir) with various ionic liquids: DFT calculations and molecular docking A Kumar, K Kumari, APS Raman, P Jain, D Kumar, P Singh Journal of Physical Organic Chemistry 35 (1), e4287, 2022 | 18 | 2022 |
| Removal of Pb(II) from its aqueous solution by activated carbon derived from Balam Khira (Kigelia Africana) K Singh, M Gautam, B Chandra, A Kumar Desalination and Water Treatment 57 (51), 24487-24497, 2016 | 16 | 2016 |
| In Silico Evaluation of Binding of 2-Deoxy-D-Glucose with Mpro of nCoV to Combat COVID-19 Anirudh Pratap Singh Raman 1,2, Kamlesh Kumari 3 , Pallavi Jain 2 , Vijay ... Pharmaceutics 14 (1), 135, 2022 | 15 | 2022 |
| Investigate the interaction of testosterone/progesterone with ionic liquids on varying the anion to combat COVID‐19: Density functional theory calculations and molecular … K Kumari, A Kumar, I Bahadur, P Singh Journal of physical organic chemistry 34 (12), e4273, 2021 | 15 | 2021 |
| An investigation for the interaction of gamma oryzanol with the Mpro of SARS-CoV-2 to combat COVID-19: DFT, molecular docking, ADME and molecular dynamics simulations KKPS Anirudh Pratap Singh Raman, Madhur Babu Singh, Vijay Kumar Vishvakarma ... Journal of Biomolecular Structure and Dynamics, 2022 | 14* | 2022 |
| Investigate oxoazolidine-2, 4-dione based eutectic mixture via DFT calculations and SAR APS Raman, P Jain, A Kumar, J Tomar, N Kaushik, EH Choi, NK Kaushik, ... Journal of the Indian Chemical Society 99 (8), 100570, 2022 | 13 | 2022 |
| Designed thiazolidines: an arsenal for the inhibition of nsP3 of CHIKV using molecular docking and MD simulations MK Meena, D Kumar, A Jayaraj, A Kumar, K Kumari, LM Katata-Seru, ... Journal of Biomolecular Structure and Dynamics 40 (4), 1607-1616, 2022 | 12 | 2022 |
| Stereospecific N-acylation of indoles and corresponding microwave mediated synthesis of pyrazinoindoles using hexafluoroisopropanol A Singh, S Singh, S Sewariya, N Singh, P Singh, A Kumar, R Bandichhor, ... Tetrahedron 84, 132017, 2021 | 12 | 2021 |
