| FT-IR spectroscopy, intra-molecular C− H⋯ O interactions, HOMO, LUMO, MESP analysis and biological activity of two natural products, triclisine and rufescine: DFT and QTAIM … AK Srivastava, AK Pandey, S Jain, N Misra Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136, 682-689, 2015 | 79 | 2015 |
| Visible light assisted photocatalytic [3+ 2] azide–alkyne “click” reaction for the synthesis of 1, 4-substituted 1, 2, 3-triazoles using a novel bimetallic Ru–Mn complex P Kumar, C Joshi, AK Srivastava, P Gupta, R Boukherroub, SL Jain Acs Sustainable Chemistry & Engineering 4 (1), 69-75, 2016 | 64 | 2016 |
| Novel (Li2X)+(LiX2)− supersalts (X= F, Cl) with aromaticity: a journey towards the design of a new class of salts AK Srivastava, N Misra Molecular Physics 112 (19), 2621-2626, 2014 | 62 | 2014 |
| Superalkali-hydroxides as strong bases and superbases AK Srivastava, N Misra New Journal of Chemistry 39 (9), 6787-6790, 2015 | 56 | 2015 |
| Novel Li 3 X 3 supersalts (X= F, Cl, Br & I) and their alkalide characteristics AK Srivastava, N Misra New Journal of Chemistry 38 (7), 2890-2893, 2014 | 51 | 2014 |
| Hydrogenated superhalogens behave as superacids AK Srivastava, N Misra Polyhedron 102, 711-714, 2015 | 50 | 2015 |
| Combined experimental (FT-IR, UV–visible spectra, NMR) and theoretical studies on the molecular structure, vibrational spectra, HOMO, LUMO, MESP surfaces, reactivity descriptor … A Kumar, AK Srivastava, S Gangwar, N Misra, A Mondal, G Brahmachari Journal of Molecular Structure 1096, 94-101, 2015 | 49 | 2015 |
| Theoretical investigation on the structure, stability and superhalogen properties of OsFn (n= 1–7) species AK Srivastava, N Misra Journal of Fluorine Chemistry 158, 65-68, 2014 | 41 | 2014 |
| on the inhibition of COVID-19 protease by indian herbal plants: an in silico investigation AK Srivastava, A Kumar, N Misra arXiv preprint arXiv:2004.03411, 2020 | 37 | 2020 |
| A path to design stronger superacids by using superhalogens AK Srivastava, A Kumar, N Misra Journal of Fluorine Chemistry 197, 59-62, 2017 | 37 | 2017 |
| OLi3O− anion: Designing the strongest base to date using OLi3 superalkali AK Srivastava, N Misra Chemical Physics Letters 648, 152-155, 2016 | 37 | 2016 |
| Ab initio prediction of novel alkalides FLi2–M–Li2F (M= Li, Na and K) AK Srivastava, N Misra Chemical Physics Letters 639, 307-309, 2015 | 35 | 2015 |
| Nonlinear optical behavior of Li n F (n = 2–5) superalkali clusters AK Srivastava, N Misra Journal of molecular modeling 21, 1-5, 2015 | 34 | 2015 |
| Superhalogens as building blocks of a new series of superacids AK Srivastava, A Kumar, N Misra New Journal of Chemistry 41 (13), 5445-5449, 2017 | 33 | 2017 |
| Evolution of anisotropy, first order hyperpolarizability and electronic parameters in p-alkyl-p’-cynobiphenyl series of liquid crystals: odd-even effect revisited A Kumar, AK Srivastava, SN Tiwari, N Misra, D Sharma Molecular Crystals and Liquid Crystals 681 (1), 23-31, 2019 | 32 | 2019 |
| Encapsulation of lawrencium into C60 fullerene: Lr@ C60 versus Li@ C60 AK Srivastava, SK Pandey, N Misra Materials Chemistry and Physics 177, 437-441, 2016 | 32 | 2016 |
| Single‐ and double‐electron reductions of CO2 by using superalkalis: An ab initio study AK Srivastava International Journal of Quantum Chemistry 118 (14), e25598, 2018 | 31 | 2018 |
| Competition between alkalide characteristics and nonlinear optical properties in OLi3 M Li3O (M= Li, Na, and K) complexes AK Srivastava, N Misra International Journal of Quantum Chemistry 117 (3), 208-212, 2017 | 31 | 2017 |
| Synthesis, spectral (FT-IR, UV-visible, NMR) features, biological activity prediction and theoretical studies of 4-Amino-3-(4-hydroxybenzyl)-1H-1, 2, 4-triazole-5 (4H)-thione … AK Srivastava, A Kumar, N Misra, PS Manjula, BK Sarojini, B Narayana Journal of Molecular Structure 1107, 137-144, 2016 | 31 | 2016 |
| Structures, stabilities, electronic and magnetic properties of small RhxMny (x+ y= 2–4) clusters AK Srivastava, N Misra Computational and Theoretical Chemistry 1047, 1-5, 2014 | 31 | 2014 |
Neeraj MisraProfessor of Physics,University of lucknowVerified email at lkouniv.ac.in
