| Comparative computational analysis of electronic structure, MEP surface and vibrational assignments of a nematic liquid crystal: 4-n-methyl-4´-cyanobiphenyl D Sharma, SN Tiwari Journal of Molecular Liquids 214, 128-135, 2016 | 45 | 2016 |
| 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 | 35 | 2019 |
| Electronic and electro-optical properties of 5CB and 5CT liquid crystal molecules: A comparative DFT study D Sharma, G Tiwari, SN Tiwari Pramana 95 (2), 71, 2021 | 20 | 2021 |
| In-silico investigation of optical, thermal and electronic properties for 4-n-alkoxy benzoic acid series (nOBA; n= 1–8) D Sharma, AK Srivastava, SN Tiwari Journal of Molecular Liquids 294, 111672, 2019 | 18 | 2019 |
| Electronic structure, FT-IR analysis and nematic behaviour studies of para-methoxybenzylidine p-ethylaniline: Ab-initio and DFT approach SN Tiwari, D Sharma Journal of Molecular Liquids 244, 241-251, 2017 | 18 | 2017 |
| Molecular structure and interaction energy studies of 4, 4′-methoxy bis-hydrazone SN Tiwari, D Sharma Journal of Molecular Liquids 207, 99-106, 2015 | 17 | 2015 |
| Electronic structure and vibrational spectra of 1OCB liquid crystal: a DFT study D Sharma, SN Tiwari Emerging Materials Research 6 (2), 322-330, 2017 | 15 | 2017 |
| In Silico Investigation of Electronic Structure, Binding Patterns and Molecular Docking of Nevirapine: An anti-HIV Type-1 Drug G Tiwari, A Kumar, KK Dwivedi, D Sharma Polycyclic Aromatic Compounds 42 (5), 2789-2804, 2022 | 13 | 2022 |
| Systematic in silico studies of corticosteroids and its binding affinities with glucocorticoid receptor for Covid-19 treatment: Ab-initio, molecular docking and MD simulation … G Tiwari, MS Chauhan, D Sharma Polycyclic Aromatic Compounds 43 (5), 4654-4669, 2022 | 11 | 2022 |
| Electronic structure, spectra analysis and nano-range interactions of mitoxantrone with RNA base pairs: an anticancer drug G Tiwari, D Sharma Materials Today: Proceedings 29, 844-849, 2020 | 8 | 2020 |
| Estimation of Binding Sites of Efavirenz with 3EO9 Receptor: In Silico Molecular Docking and Molecular Dynamics Studies G Tiwari, MS Chauhan, D Sharma Polycyclic Aromatic Compounds 42 (10), 7256-7266, 2022 | 7 | 2022 |
| Thermodynamical Properties and Infrared Spectra of 4-n-propoxy-4´- cyanobiphenyl: Hartree-Fock and Density Functional Theory Methods D Sharma, G Tiwari, SN Tiwari International Journal of Electroactive Materials 5 (2), 19-30, 2017 | 7 | 2017 |
| DFT study of electro-optical, electronic and thermal properties of 4-n-alkoxy-4′-cynobiphenyl liquid crystal series D Sharma, TK Sahu, SN Tiwari Phase Transitions 94 (6-8), 404-414, 2021 | 6 | 2021 |
| Electronic Structure and Molecular Docking Studies of an anti-HIV Drug: Stavudine G Tiwari, D Sharma, NB Singh Journal of Scientific & Industrial Research 79 (4), 337-339, 2020 | 5 | 2020 |
| Influence of electric field on the electro-optical and electronic properties of 4-n-alkoxy-4-cyanobiphenyl liquid crystal series: An application of DFT AK Pandey, A Kumar, AK Srivastava, V Singh, KK Pandey, A Dwivedi, ... Pramana 97 (3), 93, 2023 | 4 | 2023 |
| BO2 substituted novel alkyl biphenyl liquid crystalline series: dependence of geometrical and electronic properties on the alkyl chain length A Kumar, AK Srivastava, D Sharma, SN Tiwari, N Misra Theoretical Chemistry Accounts 142 (2), 17, 2023 | 4 | 2023 |
| Fluorination of 2, 5-diphenyl-1, 3, 4-oxadiazole enhances the electron transport properties for OLED devices: a DFT analysis A Tiwari, MS Chauhan, D Sharma Phase Transitions 95 (12), 888-900, 2022 | 4 | 2022 |
| Physico-chemical properties, frontier orbitals and spectral study of a nematogen: 4-n-ethoxy-4'-cyanobiphenyl and its two constituents SN Tiwari, MK Dwivedi, D Sharma Materials Today: Proceedings 29, 987-992, 2020 | 4 | 2020 |
| Frontier Orbital and Conformational Analysis of a Nematic Liquid Crystal: 4-n-heptyloxy-4-cyanobiphenyl G Tiwari, D Sharma, SN Tiwari, NB Singh Journal of Scientific & Industrial Research, 2019 | 4 | 2019 |
| Electronic Structure and Thermodynamic Properties of 4-n-heptyl-4́-cyanobiphenyl: A Computational Study D Sharma, G Tiwari, SN Tiwari Materials Today: Proceedings 15, 409-415, 2019 | 4 | 2019 |
Dr. Madan Singh ChauhanDeen Dayal Upadhyaya Gorakhpur University, GorakhpurVerified email at ddugu.ac.in
