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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, [ ... ], 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

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

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

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

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

Ming Chen, Giuseppe M. Ferro, Didier Sornette

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

Priyashi Rao, Dweipayan Goswami, Rakesh M. Rawal

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