Understanding the Mechanism and Selectivities of the Reaction of Meta-Chloroperbenzoic Acid and Dibromocarbene with β-Himachalene: A DFT Study by Sana El Hamidi, Malika Khnifira, El Mokhtar Lemdek, Redouan Hammal, Noureddine Barka, M’hamed Sadiq, Ahmed Benharref, Ahmed Chekroun, Hssaine Zgou, Mohamed Abdennouri

“…Calculations were performed using the Becke three-parameter hybrid exchange functional and the Lee–Yang–Parr correlation functional (B3LYP) with the 6-311 + G (d, p) basis set. …”
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Batı Troas’ta Surlarla Çevrili Bir Yerleşim: Sakar Dağı by Bilge Ayça Polat Becks

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Revised direct bandgap and band parameters for AlP: hybrid-functional first-principles calculations vs experiment by Cónal Murphy, Eoin P. O’Reilly, Christopher A. Broderick

“…Band parameters are also calculated using the Tran–Blaha modified Becke–Johnson exchange potential. Our results reconcile the spread in reported bandgaps and the conduction band valley ordering in AlP, while providing a consistent set of revised band parameters—including 8-band k · p parameters—to inform improved understanding of III-P electronic, optical, and transport properties.…”
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Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory by Wasi Ullah, Nasir Rahman, Mudasser Husain, Wafa Mohammed Almalki, Khamael M. Abualnaja, Ghaida Alosaimi, Soufyane Belhachi, Bashar.M. Al-Khamiseh, Vineet Tirth, Ahmed Azzouz-Rached, Hanan A. Althobaiti, Farooq Ali

“…This study utilizes density functional theory (DFT) with the Tran–Blaha modified Becke–Johnson (TB-mBJ) exchange potential in the WIEN2k framework to comprehensively investigate the structural, electronic, elastic, and optical properties of Rb2TlIrF6 and Rb2TlRhF6 double perovskite compounds. …”
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Komama’nın Kuzey Territoriumunda Yeni Keşfedilen Bir Yerleşme: Pancarlı Tepe by Bilge Ayca Polat Becks

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A deep dive into cation-modified structural, mechanical, magneto‑electronic, and thermophysical properties of MAlO3 (M = Ca, Sr, Ba, and Ra): First-principles investigation by Asif Hosen, Md. Rafiqul Islam, Ahmad A. Mousa, Mohammed S. Abu-Jafar

“…The spin-polarized electronic properties are calculated using Generalized Gradient Approximation (GGA) and Trans-Blaha modified Becke-Johnson (TB-mBJ) approaches. The electronic and magnetic characteristics of CaAlO3 reveal metallic features for both up-spin and down-spin channels. …”
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First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites by Poorva Nayak, Dinesh C. Gupta

“…Electronic properties are further investigated using a combination of computational schemes, including Generalized Gradient Approximation (GGA) and Trans-Bhalla modified Becke Johnson (TB-mBJ), effectively handling the f-electrons. …”
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Preferences of pregnant women and obstetric healthcare professionals on using noninvasive prenatal testing to predict adverse pregnancy outcomes: a discrete choice experiment by Mireille N Bekker, Ewoud Schuit, Ian Smith, Ellis Becking, Elisabeth Akkerman, Peter Scheffer, Daphne Stemkens, Caroline J Bax, Neeltje Crombag, Lidewij Henneman

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