DFT and molecular docking analyses of the effects of solvent polarity and temperature on the structural, electronic, and thermodynamic properties of p-coumaric acid: Insights for a... by Umer Sherefedin, Abebe Belay, Kusse Gudishe, Alemu Kebede, Alemayehu Getahun Kumela, Tadesse Lemma Wakjira, Dereje Gelanu, Tesfaye Feyise, Jebel Haji Mahamud, Abdulkerim Abdela, Kebede Shankute Gizew

“…This work investigated the impact of these factors via computational techniques, including semiempirical methods (MP6), Hartree–Fock (HF) calculations with the 6-311＋＋G (d, p) basis set, and density functional theory (DFT) with various basis sets, such as STO-3G*, SDD, 3-21＋G*, Aug-CC-pVDZ, 6-31＋＋G (d, p), LANL2DZ, 6-31＋＋G’ (d, p), and 6-311＋＋G (d, p). …”
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Pyrolysis conversion of crown-ether-based covalent networks to kagome metal-organic frameworks on Au(111) and Ag(111) by Yifan Liang, Jianing Wang, Ruoting Yin, Zhengya Wang, Xiaoqing Wang, Jie Meng, Shijing Tan, Chuanxu Ma, Qunxiang Li, Bing Wang

“…Utilizing scanning tunneling microscopy (STM) and non-contact atomic force microscopy (nc-AFM) combined with density functional theory (DFT) calculations, we elucidate the adsorption behavior and the characteristic macrocyclic configuration of the crown ether on Au(111). …”
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Novel Thiazole Derivatives of Medicinal Potential: Synthesis and Modeling by Nour E. A. Abdel-Sattar, Abeer M. El-Naggar, M. S. A. Abdel-Mottaleb

“…Molecular electronic structures have been modeled within density function theory (DFT) framework. Reactivity indices obtained from the frontier orbital energies as well as electrostatic potential energy maps are discussed and correlated with the molecular structure. …”
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Electronic Structure and Room Temperature of 2D Dilute Magnetic Semiconductors in Bilayer MoS2-Doped Mn by Sintayehu Mekonnen Hailemariam

“…The electronic structure and magnetic properties of manganese- (Mn-) doped bilayer (BL) molybdenum disulfide (MoS2) are studied using the density function theory (DFT) plus on-site Hubbard potential correction (U). …”
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Effects of Vacancy Cluster Defects on Electrical and Thermodynamic Properties of Silicon Crystals by Pei-Hsing Huang, Chi-Ming Lu

“…A first-principle plane-wave pseudopotential method based on the density function theory (DFT) was employed to investigate the effects of vacancy cluster (VC) defects on the band structure and thermoelectric properties of silicon (Si) crystals. …”
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Synergetic Phase Modulation and N‐Doping of MoS2 for Highly Sensitive Flexible NO2 Sensors by Jiyun Kim, Mengyao Li, Chun‐Ho Lin, Long Hu, Tao Wan, Ayad Saeed, Peiyuan Guan, Zijian Feng, Tushar Kumeria, Jianbo Tang, Dawei Su, Tom Wu, Dewei Chu

“…Comprehensive experimental investigations reveal mechanisms underlying this record sensitivity, that is, the use of N‐doped 2H MoS2 sensors not only significantly suppresses dark current but also effectively enhances electron transfer to NO2 molecules. Moreover, density function theory calculations underpin the experimental results, confirming that N2H4 molecules from the precursor solution not only promote phase transition but also enable N‐doping during post‐treatments, thus boosting sensing capability. …”
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