| Origin of the enhanced reactivity of μ-nitrido-bridged diiron (IV)-oxo porphyrinoid complexes over cytochrome P450 Compound I MG Quesne, D Senthilnathan, D Singh, D Kumar, P Maldivi, AB Sorokin, ... ACS Catalysis 6 (4), 2230-2243, 2016 | 105 | 2016 |
| Metamaterial-plasma based hyperbolic material for sensor, detector and switching application at microwave region A Kumar, N Kumar, GN Pandey, D Singh, KB Thapa Journal of Physics: Condensed Matter 32 (32), 325701, 2020 | 18 | 2020 |
| Spectroscopic, dielectric and nonlinear current–voltage characterization of a hydrogen-bonded liquid crystalline compound influenced via graphitic nanoflakes: An equilibrium … DP Singh, AK Misra, KK Pandey, B Pal, N Kumar, D Singh, K Kondratenko, ... Journal of Molecular Liquids 302, 112537, 2020 | 16 | 2020 |
| Effective optical properties of the one-dimensional periodic structure of and layers with a defect layer of nanocomposite consisting of silver nanoparticle … P Singh, KB Thapa, N Kumar, D Singh, D Kumar Pramana 93, 1-14, 2019 | 12 | 2019 |
| Properties and reactivities of nonheme iron (iv)–oxo versus iron (v)–oxo: long-range electron transfer versus hydrogen atom abstraction B Karamzadeh, D Singh, W Nam, D Kumar, SP De Visser Physical Chemistry Chemical Physics 16 (41), 22611-22622, 2014 | 8 | 2014 |
| A theoretical investigation of nonlinear optical and electronic molecular parameters of hexabutyloxytryphenylene and halogenated hexabutyloxytryphenylene molecules using … B Pal, M Mishra, D Singh, D Kumar Physica Scripta 97 (6), 065808, 2022 | 7 | 2022 |
| Study of transmission property of periodic layer consisting of SiO2 and TiO2 layers with anisotropic liquid crystal (LC) and LiNbO3 as defect layers for optical switching P Singh, KB Thapa, N Kumar, D Singh, D Kumar Results in Physics 13, 102346, 2019 | 6 | 2019 |
| Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by … V Gautam, M Mishra, KB Thapa, J Kumar, D Singh, D Kumar Journal of Molecular Modeling 29 (9), 274, 2023 | 5 | 2023 |
| Quantum mechanical studies of p-azoxyanisole and identification of its electro-optic activity M Kumar, M Mishra, D Kumar, D Singh Physical Chemistry Chemical Physics 25 (13), 9576-9585, 2023 | 5 | 2023 |
| A Trimetal Carbene with Reactivity Reminiscent of Fischer–Tropsch Catalysis MA Sainna, D Singh, D Kumar, SP de Visser Organometallics 34 (9), 1651-1660, 2015 | 5 | 2015 |
| Methane hydroxylation by axially ligated iron (IV)-oxo porphyrin cation radical models D Singh, D Kumar, SP de Visser Int. J. Sc. Technol 1, 26-40, 2015 | 4 | 2015 |
| Reduced graphene oxide contains a minimum of six oxygen atoms for higher dipolar strength: A DFT study N Kumar, B Pal, S Chaudhary, D Singh, D Kumar French-Ukrainian Journal of Chemistry 8 (1), 167-173, 2020 | 3 | 2020 |
| Density Functional Theory (DFT) Study of a Binary Mixture of MBBA and PAA Liquid Crystal for THz Application M Mishra, N Kumar, P Singh, BS Rawat, R Dhyani, D Singh, D Kumar Makara Journal of Science 26 (4), 5, 2022 | 1 | 2022 |
| Electrical Characterization of E7 Liquid Crystal Molecules under the Impact of an External Electric Field (THz): A Theoretical approach N Kumar, B Pal, P Singh, K Thapa, D Singh Jordan Journal of Chemistry (JJC) 15 (2), 95-101, 2020 | 1 | 2020 |
| A review on synthesis, challenges as well as future prospects of graphene quantum dot (GQD) N Kumar, R Dhyani, BS Rawat, PS Rawat, D Roy, D Singh Pramana 98 (2), 42, 2024 | | 2024 |
| Theoretical prediction (DFT) and experimental observation of electronic and electro-optical properties of HATn (n= 5, 6, 7, 8) molecules for optoelectronic applications M Mishra, B Pal, A Shah, DP Singh, D Singh, D Kumar Physica Scripta 99 (4), 045921, 2024 | | 2024 |
| Quantum mechanical analysis of halogen-based ionic liquid crystal [C12MIM.X(where X = Cl, Br)] molecules V Gautam, S Chaudhary, J Kumar, D Singh, D Kumar Molecular Simulation 50 (4), 308-321, 2024 | | 2024 |
| Enhancement of electro‐optical and non‐linear optical parameters of halogenated hexahexyloxytriphenylene (HAT6) molecule: A computational approach M Mishra, D Kumar, D Singh ChemistrySelect 9 (3), e202304986, 2024 | | 2024 |
| PHYSICAL, CHEMICAL, OPTICAL AND INSULATING PROPERTIES OF ALKYL BENZOIC ACID DERIVATIVES LIQUID CRYSTAL DUE TO EXTENSION ALKYL CHAIN (CNH2N) LENGTH: A DFT STUDY M Mishra, N Kumar, KB Thapa, BS Rawat, R Dhyani, D Singh, D Kumar HOMO 2, 1, 2023 | | 2023 |
| Molecular spectroscopy of 5CB (cyano biphenyl) liquid crystal molecule studied by DFT methodology AK Dwivedi, B Pal, S Chaudhary, P Singh, KB Thapa, N Kumar, D Singh | | |
