RESEARCH PAPER · Optical and Quantum Electronics · 2023
First principles study of nonlinear optical, electronic properties and absorption spectra of some anti-HIV drugs: a comparative approach
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In silico study of inhibition activity of boceprevir drug against 2019-nCoV main protease
Zeitschrift für Naturforschung C · 2023-12-29
Gargi Tiwari, Madan Singh Chauhan, Dipendra Sharma
Read original paper ↗ ·Electronic and vibrational spectroscopic study complemented with the computational evaluation of hydroxychloroquine mixed with silver nanoparticles
Results in Chemistry · 2024-08-01
Nancy Mwikali Mwenze, Zephania Birech, Moses Wabwile Juma, Razieh Morad, Karen Jacqueline Cloete, Annah Moraa Ondieki, Kenneth Amiga Kaduki, Carolyne Jeptoo, Mokhotjwa Simon Dhlamini, M. Mâaza
Read original paper ↗ ·Exploration of deep UV-NLO responses of non-conjugated crystal systems by harnessing aprotic solvents: DFT vs experimental
Optical Materials · 2024-08-29
Cihat Güleryüz, Ayesha Mohyuddin, Abrar U. Hassan
Read original paper ↗ ·First Principle Studies of Electronic Properties, Global Reactivity Descriptors, and Molecular Docking of Olivacine Drug
Macromolecular Symposia · 2024-10-01
Abhinav Mishra, Dipendra Sharma, Sugriva Nath Tiwari
Read original paper ↗ ·In Silico Investigation of Molecular Properties and Molecular Docking of Darunavir: An Anti‐HIV Drug
Macromolecular Symposia · 2024-10-01
Shiv Kumar, Gargi Tiwari, Dipendra Sharma
Read original paper ↗ ·Exploring the structural basis of crystals that affect nonlinear optical responses: An experimental and machine learning quest
Optical Materials · 2025-02-06
Abrar U. Hassan, Cihat Güleryüz, Islam H. El Azab, Ashraf Y. Elnaggar, M.H.H. Mahmoud
Read original paper ↗ ·In silico study of ketoprofen's interaction with biomolecules and its biological implications
Results in Chemistry · 2026-08-20
Eman H. Salem, Abbas Abbas, Adel S. Orabi
Read original paper ↗ ·Effect of THz electric field on 5CB in the presence of acetonitrile and acetone and its dynamical behaviour in these polar solvents: a DFT and MD simulation study
Molecular Simulation · 2026-08-29
Shiv Kumar, Yogesh Kumar, Madan Singh Chauhan, Aditya Tiwari, Dipendra Sharma
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