| Theoretical spectroscopic signature of synephrine using DFT and the effect of hydrogen removal NP Yadav, AK Vishwkarma, K Kumar, A Vats, A Pathak, R Kumar, ... Phase Transitions, 1-11, 2022 | 9 | 2022 |
| Interaction of a synthetic bio-relevant drug-molecule with C24 and B12N12 fullerene: A first-principles quantum chemical investigation AK Vishwkarma, T Yadav, A Pathak, G Brahmachari Diamond and Related Materials 132, 109639, 2023 | 8 | 2023 |
| Structural confirmation and spectroscopic signature of N-Allyl-2‑hydroxy-5-methyl-3-oxo-2, 3-dihydrobenzofuran-2-carboxamide and its monohydrate cluster T Yadav, AK Vishwkarma, G Brahmachari, I Karmakar, P Yadav, S Kumar, ... Journal of Molecular Structure 1267, 133566, 2022 | 4 | 2022 |
| Histamine sensing by boron and silicon doped C60 fullerenes: A first principles investigation T Yadav, E Shakerzadeh, AK Vishwkarma, PK Singh, A Pathak, ... Diamond and Related Materials 140, 110471, 2023 | 3 | 2023 |
| In silico investigation on molecular modeling of tyramine and its deprotonated form M Kushal, S Yadav, T Yadav, AK Vishwkarma, S Bhushan, R Kumar, ... Computational and Theoretical Chemistry 1226, 114190, 2023 | 3 | 2023 |
| Molecular geometries, vibrational spectra and electronic properties of biphenyl nematic liquid crystals: a quantum chemical analysis NP Yadav, AK Vishwkarma, AK Maddheshiya, T Yadav, S Moharana, ... Molecular Physics 121 (14), e2210957, 2023 | 3 | 2023 |
| Structural and vibrational spectroscopic signature of a bio-relevant molecule:(E)-3-(2-(4-methoxyphenyl) hydrazineylidene) chromane-2, 4-dione AK Vishwkarma, T Yadav, E Shakerzadeh, I Karmakar, G Brahmachari, ... Computational and Theoretical Chemistry 1229, 114306, 2023 | 1 | 2023 |
| Molecular modeling, vibrational dynamics and NBO analysis of a synthetic bio‐relevant warfarin analog T Yadav, AK Vishwkarma, M Mandal, I Karmakar, A Pathak, ... Journal of Molecular Structure 1284, 135347, 2023 | 1 | 2023 |
| Gas-phase conformational analysis and vibrational signatures of diphenhydramine: Investigating the interplay with hydrochloride A Kumari, E Shakerzadeh, AK Maddheshiya, AK Vishwkarma, S Yadav, ... Journal of Molecular Structure 1301, 137286, 2024 | | 2024 |
| Molecular Modeling and Spectroscopic Investigation of Tyramine and Its Monohydrate Cluster: A DFT Approach M Kushal, T Yadav, S Chakroborty, AK Vishwkarma, FP Pandey, ... Macromolecular Symposia 413 (2), 2300166, 2024 | | 2024 |
| Structural Modeling, Spectroscopic Signature and NBO Analysis of Octopamine and Its Radical N Yadav, T Yadav, AK Vishwkarma, S Chakroborty, PK Tripathi, ... Macromolecular Symposia 413 (2), 2300159, 2024 | | 2024 |
| Synthesis, crystal structures, and theoretical studies on bio-pertinent disulfides derived from methyl thiosalicylate and furan-2-thiocarboxylic acid and their interaction with … K Kumar, AK Vishwkarma, R Pratap, S Garai, A Pathak, R Sharma, ... Chemical Papers 78 (6), 3721-3733, 2024 | | 2024 |
| Understanding the Interaction Mechanism between the Epinephrine Neurotransmitter and Small Gold Nanoclusters (Aun; n = 6, 8, and 10): A Computational Insight NP Yadav, T Yadav, S Pattanaik, E Shakerzadeh, S Chakroborty, ... ACS omega 9 (3), 3373-3383, 2024 | | 2024 |
| In silico investigation on sensing of tyramine by boron and silicon doped C60 fullerenes S Pattanaik, AK Vishwkarma, T Yadav, E Shakerzadeh, D Sahu, ... Scientific Reports 13 (1), 22264, 2023 | | 2023 |
| Conformational Search and Spectroscopic Analysis of Biorelevant Molecule: 5-Chloro-2-hydroxy-N-isobutyl-3-oxo-2,3-dihydrobenzofuran-2-carboxamide AK Vishwkarma, T Yadav, G Brahmachari, I Karmakar, P Yadav, S Saha, ... Polycyclic Aromatic Compounds 43 (8), 7474-7488, 2023 | | 2023 |
Amit PathakBanaras Hindu UniversityVerified email at bhu.ac.in
