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Density functional theory

Moroccan natural products for multitarget-based treatment of Alzheimer’s disease: A computational study

Fatima Zahra Guerguer, Amal Bouribab, [ ... ], Samir Chtita

Targeting necroptosis in MCF-7 breast cancer cells: In Silico insights into 8,12-dimethoxysanguinarine from Eomecon Chionantha through molecular docking, dynamics, DFT, and MEP studies

Maram B. Alhawarri, Mohammad G. Al-Thiabat, [ ... ], Bilal Harieth Alrimawi

A DFT investigation on the potential of beryllium oxide (Be₁₂O₁₂) as a nanocarrier for nucleobases

Mahmoud A. A. Ibrahim, Maggie N. S. Hanna, [ ... ], Tamer Shoeib

Screening the organic materials database for superconducting metal-organic frameworks

Alexander Tyner, Alexander V. Balatsky

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

Nasir Rahman, Ahmed Azzouz-Rached, [ ... ], Soufyane Belhachi

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

Yinan Li, Justin Kai-Chi Lau, [ ... ], Ivan K. Chu

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

Munawar Agus Riyadi, Yuki Wong, [ ... ], Michael Loong Peng Tan

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

Haris bin Tanveer, Fouzia Perveen, [ ... ], Sher Qadar

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, [ ... ], Saiful Nizam Tajuddin

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

Taghreed A. Majrashi, Ahmed Sabt, [ ... ], Wagdy M. Eldehna

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

Manoj Kumar, Purnendu Shekhar Pandey, [ ... ], Gyanendra Kumar Singh

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

Yang-Yang Zhao, Si-Yuan Sheng

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, [ ... ], Abdulrahim A. Alzain

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