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
50 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
36 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
28 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
21 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
19 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
18 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
16 2017 In Silico Investigation of Electronic Structure, Binding Patterns and Molecular Docking of Nevirapine: An anti-HIV Type-1 DrugG 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
12 2022 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
9 2022 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
9 2021 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
9 2020 Influence of electric field on the electro-optical and electronic properties of 4-n-alkoxy-4 AK Pandey, A Kumar, AK Srivastava, V Singh, KK Pandey, A Dwivedi, ...
Pramana 97 (3), 93, 2023
8 2023 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
8 2020 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 First principles study of nonlinear optical, electronic properties and absorption spectra of some anti-HIV drugs: a comparative approach S Kumar, G Tiwari, MS Chauhan, D Sharma
Optical and Quantum Electronics 55 (14), 1236, 2023
6 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
6 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
6 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 
Dr. Madan Singh ChauhanDeen Dayal Upadhyaya Gorakhpur University, Gorakhpurddugu.ac.in üzerinde doğrulanmış e-posta adresine sahip