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First-principles investigation of structural and electronic properties of Ba2X(Bi, As)LaO6 perovskites under hydrostatic pressur
Author: Farhadi, Bita; Peng, Zhihao; Zhang, Jingjing; Shen, Fan; Li, Ziying; Ahmed Abdulzaher, Muhammad Abdulnaser; Faramarzi, Paria
Journal: MOLECULAR PHYSICS. 2026; Vol. , Issue , pp. -. DOI: 10.1080/00268976.2026.2652537
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Investigation of structural, electronic and optical properties of 1-hydroxyimidazole (C3H4N2O) under pressur
Author: Du, Zhaohong
Journal: MOLECULAR PHYSICS. 2026; Vol. , Issue , pp. -. DOI: 10.1080/00268976.2026.2651389
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Lamb-dip spectroscopy of HD at cryogenic temperatures down to 12
Author: Liu, Q. -H.; Lv, Y. -N.; Cheng, C. -F.; Hu, S. -M
Journal: MOLECULAR PHYSICS. 2026; Vol. , Issue , pp. -. DOI: 10.1080/00268976.2026.2641679
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Theoretical study of low-lying electronic states of RhSi and IrS
Author: Zhang, Kaijie; Ren, Yubing; Zou, Wenli
Journal: MOLECULAR PHYSICS. 2026; Vol. , Issue , pp. -. DOI: 10.1080/00268976.2026.2641680
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First-principle study on the effects of Li doping and point defects on the photovoltaic properties of In
Author: Hou, Qingyu; Qi, Mude; Si, Riguleng; Xu, Zhenchao; Ma, Wen
Journal: MOLECULAR PHYSICS. 2026; Vol. , Issue , pp. -. DOI: 10.1080/00268976.2026.2624748
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Rational design of 3CLpro inhibitors: role of functional group identity and position in ligand-protein interaction
Author: Gao, Xin; Wang, Cuihong; Zhang, Renyong; Jiang, Yue; Zhang, Meiling; Zhang, Shouchao; Liu, Lijuan; Ye, Dan
Journal: MOLECULAR PHYSICS. 2026; Vol. , Issue , pp. -. DOI: 10.1080/00268976.2026.2624747
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Geometrical features, electronic properties and chemical adsorptions of Co-doped Cu cluster
Author: Zhang, Manli; Meng, Ying; Liu, Qiman
Journal: MOLECULAR PHYSICS. 2026; Vol. , Issue , pp. -. DOI: 10.1080/00268976.2026.2623980
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Spin-adapted open-shell time-dependent density functional theory: towards a simple and accurate method for spin-flip-down excitation
Author: Zhao, Hewang; Li, Zhendong
Journal: MOLECULAR PHYSICS. 2026; Vol. , Issue , pp. -. DOI: 10.1080/00268976.2026.2631735
