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Density functional theory

Impact of samarium on magnetic and optoelectronic properties of magnesium-based MgSm₂X₄ (X = S and Se) spinels for spintronics

Nasir Rahman, Ahmed Azzouz-Rached, Mudasser Husain, Bashar M. Al-Khamiseh, Khmael M. Abualnaja, Ghaida Alosaimi, Vineet Tirth, Hassan Alqahtani, Ali Algahtani, Tawfiq Al-Mughanam, Soufyane Belhachi

published 30 Aug 2024

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Structure and fragmentation chemistry of the peptide radical cations of glycylphenylalanylglycine (GFG)

Yinan Li, Justin Kai-Chi Lau, Teun van Wieringen, Jonathan Martens, Giel Berden, Jos Oomens, Alan C. Hopkinson, K. W. Michael Siu, Ivan K. Chu

published 13 Aug 2024

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Electronic properties of single vacancy defect in boron nitride nanoribbons with edge perturbation

Munawar Agus Riyadi, Yuki Wong, Sheng Xuan Khoo, Afiq Hamzah, Nurul Ezaila Alias, Cheng Siong Lim, Choon Min Cheong, Michael Loong Peng Tan

published 09 Aug 2024

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Efficient removal of toxic azo dyes from contaminated water by adsorption on the GO surface

Haris bin Tanveer, Fouzia Perveen, Sumaiya Azam, Nasima Arshad, Hummera Rafique, Ahmad Irfan, Zoniya Arshad, Salman u Zaman, Sher Qadar

published 29 Mar 2024

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Phenolic compounds of Theobroma cacao L. show potential against dengue RdRp protease enzyme inhibition by In-silico docking, DFT study, MD simulation and MMGBSA calculation

A. K. M. Moyeenul Huq, Miah Roney, Amit Dubey, Muhammad Hassan Nasir, Aisha Tufail, Mohd Fadhlizil Fasihi Mohd Aluwi, Wan Maznah Wan Ishak, Md. Rabiul Islam, Saiful Nizam Tajuddin

published 14 Mar 2024

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DFT and molecular simulation validation of the binding activity of PDEδ inhibitors for repression of oncogenic k-Ras

Taghreed A. Majrashi, Ahmed Sabt, Hadia Almahli, Mahmoud A. El Hassab, Mahmoud A. Noamaan, Eslam B. Elkaeed, Mohamed Farouk Hamissa, Abdalkareem Nael Maslamani, Moataz A. Shaldam, Wagdy M. Eldehna

published 08 Mar 2024

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Impact of Sn-doping on the optoelectronic properties of zinc oxide crystal: DFT approach

Manoj Kumar, Purnendu Shekhar Pandey, Banoth Ravi, Bittu Kumar, S. V. S. Prasad, Rajesh Singh, Santosh Kumar Choudhary, Gyanendra Kumar Singh

published 02 Jan 2024

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The electronic and optical properties of Cs₂BX₆ (B = Zr, Hf) perovskites with first-principle method

Yang-Yang Zhao, Si-Yuan Sheng

published 22 Dec 2023

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Exploring the potential of approved drugs for triple-negative breast cancer treatment by targeting casein kinase 2: Insights from computational studies

Tagyedeen H. Shoaib, Walaa Ibraheem, Mohammed Abdelrahman, Wadah Osman, Asmaa E. Sherif, Ahmed Ashour, Sabrin R. M. Ibrahim, Kholoud F. Ghazawi, Samar F. Miski, Sara A. Almadani, Duaa Fahad ALsiyud, Gamal A. Mohamed, Abdulrahim A. Alzain

published 14 Aug 2023

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Molecular insights into the inhibitory potential of anthocyanidins on glucokinase regulatory protein

Christian Kenneth, Daru Seto Bagus Anugrah, Jeffry Julianus, Sendy Junedi

published 19 Jul 2023

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Temperature effects on the calculation of the functional derivative of T_c with respect to α²F(ω)

J.A. Camargo-Martínez, F. Mesa, G.I. González-Pedreros

published 06 Jun 2023

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On the use of discrete-time quantum walks in decision theory

Ming Chen, Giuseppe M. Ferro, Didier Sornette

published 30 Aug 2022

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Extending the lore of curcumin as dipteran Butyrylcholine esterase (BChE) inhibitor: A holistic molecular interplay assessment

Priyashi Rao, Dweipayan Goswami, Rakesh M. Rawal

published 26 May 2022

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