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Publication : rsc advances

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Academic Journal

DFT study of alkaline earth metals NaXH3 (X = Be, Mg, Ca, Sr) for hydrogen storage capacity

Authors : Danial Tufail; Umair Ahmed; Mazhar Haleem

Subjects: Chemistry

Source: RSC Adv

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Academic Journal

Evaluating the CO2 capture potential of MgO sheets: a DFT study on the effects of vacancy and Ni doping for assessing environmental sustainability

Authors : Yahaya Saadu Itas; Mayeen Uddin Khandaker; Mustafa Mahmoud

Subjects: Chemistry

Source: RSC Adv

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Academic Journal

Band structure engineering, optical, transport, and photocatalytic properties of pristine and doped Nb3O7(OH): a systematic DFT study

Authors : Wilayat Khan; Alishba Tariq; Sawera Durrani

Subjects: Chemistry

Source: RSC Adv

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Academic Journal

Enhancing the charge transport and luminescence properties of ethyl 4-[(E)-(2-hydroxy-4-methoxyphenyl)methyleneamino]benzoate through complexation: a DFT and TD-DFT study

Authors : Dinyuy Emmanuel Kiven; Fritzgerald Kogge Bine; Nyiang Kennet Nkungli

Subjects: Chemistry; 01 natural sciences; 0104 chemical sciences

Source: RSC Adv

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Academic Journal

Unveiling the influence of end-capped acceptors modification on photovoltaic properties of non-fullerene fused ring compounds: a DFT/TD-DFT study

Authors : Muhammad Khalid; Fozia Noor; Muhammad Nadeem Arshad

Subjects: Non-Fullerene Acceptors; Photochemistry; Materials Science

Source: RSC Adv

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Academic Journal

Adsorption behavior of different cresols on bismuthene: a DFT study

Authors : Ukkasha Iqrar; Usman Masood; Saleh S. Alarfaji

Subjects: Chemistry; 02 engineering and technology; 0210 nano-technology

Source: RSC Adv

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Academic Journal

Mechanism of cationic ring-opening polymerisation of ε-caprolactone using metallocene/borate catalytic systems: a DFT and NCI study on chain initiation, propagation and termination

Authors : Wijitra Meelua; Mikko Linnolahti; Jitrayut Jitonnom

Subjects: Chemistry; 01 natural sciences; 0104 chemical sciences

Source: RSC Adv

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Academic Journal

Pristine and aurum-decorated tungsten ditellurides as sensing materials for VOCs detection in exhaled human breath: DFT analysis

Authors : Rabia Gilani; Saleh S. Alarfaji; Kashif Nadeem

Subjects: Chemistry; 02 engineering and technology; 0210 nano-technology

Source: RSC Adv

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Academic Journal

Bridging the size gap between experiment and theory: large-scale DFT calculations on realistic sized Pd particles for acetylene hydrogenation

Authors : Apostolos Kordatos; Khaled Mohammed; Reza Vakili

Subjects: Chemistry

Source: RSC AdvKordatos, A, Mohammed, K, Vakili, R, Manyar, H, Goguet, A, Gibson, E, Carravetta, M, Wells, P & Skylaris, C-K 2024, ' Bridging the size gap between experiment and theory: large-scale

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Academic Journal

Formation of H-bonding networks in the solid state structure of a trinuclear cobalt(iii/ii/iii) complex with N2O2 donor Schiff base ligand and glutaric acid as bridging co-ligand: synthesis, structure and DFT study

Authors : Sovana Maity; Sudip Bhunia; Michael G. B. Drew

Subjects: Chemistry; 01 natural sciences; 0104 chemical sciences

Source: RSC Adv

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