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Chemical Physics

IF2.4
论文数163
被引数
期刊论文 163
发表时间
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Analysis of hydrogen adsorption characteristics and micro-mechanisms of surface sputtered Pt of Zr(V0.75Fe0.25)2: A DFT and experimental approach for neutral beam injection (NBI) applicationsZr(V0.75Fe0.25)2表面溅射Pt的氢吸附特性及微观机理分析：中性束注入(NBI)应用的DFT与实验方法
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deleteWang, Yu-Qing; Zeng, Ze-Hui; Zhu, Yang; Xie, Yuan-Lai; Wang, Xu-Di; Xi, Zhen-Hua; Zhang, Hu-Zhong; Liang, Jin-Xia
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A dissipative qubit-optical cavity quantum system: Effects of the temperature and coupling strengths耗散的量子比特-光学腔量子系统：温度和耦合强度的影响
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deleteBarhoumi, Mohamed; Bassoli, Riccardo; Fitzek, Frank H. P.
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Machine learning prediction of electron Iso-density surface areas from molecular descriptors基于分子描述符的机器学习预测电子等密度面面积
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deleteHo, Thi H.; Tong, Hien Duy; Trinh, Thuat T.
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Tunable wide-band gap double perovskites Cs2NaMX6 for UV photodetection: A first-principles study可调宽带隙双钙钛矿Cs2NaMX6用于紫外光探测：第一性原理研究
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deleteChen, Ying; Liu, Chang; Hu, Mengxue; Zeng, Hui; Li, Qingfang; Su, Jing
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Relativistic first-principles study of the impact of native defects on the electronic and optical properties of monolayer MoS2基于相对论第一性原理研究本征缺陷对单层二硫化钼电子和光学性质的影响
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deleteKaranth, Niranjan R.; Panakkeel, Apna; Aithal, Ganesh S.; Raviprakash, Y.; Mishra, Vikash
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First principle study of structural, electronic, mechnical, optical, and thermoelectric properties of Ca2ZrXO6 (X = Re, Nb, Mo) for optoelectronic application第一性原理研究Ca2ZrXO6 (X = Re, Nb, Mo)的结构、电子、力学、光学和热电性质及其在光电子领域的应用
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deleteBatool, Maryam; Ge, Zhen-hua; Ismail, Khawar; Montaha, Affane; Benatmtane, Saadiya
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Citric acid induced nano-dispersion of lanthanum hydroxide onto aerogel and its enhanced phosphate removal柠檬酸诱导的氢氧化镧在气凝胶上的纳米分散及其增强的磷酸盐去除
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deleteZhao, Zhuo; Li, Qingxin; Zhou, Manyu; Zhang, Wanning; Luan, Ya-nan; Zhang, Feng; Liu, Changqing; Yin, Yue
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Quantum geometry in energy materials: From Berry curvature to quantum batteries能量材料中的量子几何：从贝里曲率到量子电池
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deleteBoretti, Alberto
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Bulk and thin film surfaces of K2MnCl6: Exploring the effect of surface states using the DFT plus Ueff investigationsK2MnCl6的块材和薄膜表面：利用DFT plus Ueff方法探究表面态的影响
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deleteMuhammad, Iltaf; Mushtaq, Muhammad; Ali, Zulfiqar; Abdelmohsen, Shaimaa A. M.; Alanazi, Meznah M.; Khater, Dima; Mousa, Ahmad A.; Alawaideh, Yazen M.
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Strain effects on thermodynamic stability and hydrogen diffusion in (K/Na)XH3 (X = Fe, Ru, Tc) perovskite hydrides: A DFT study应变效应对 (K/Na)XH3 (X = Fe, Ru, Tc) 钙钛矿氢化物的热力学稳定性和氢扩散的影响：DFT研究
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deleteRazouk, Achraf; Adarmouch, Mohamed; EL Kassaoui, Majid; Balli, Mohamed; Mounkachi, Omar
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Study on the ability of MIL-101(Cr)-NH2 composite membranes to remove naproxen from aqueous solutions: a molecular dynamics simulationMIL-101(Cr)-NH2复合膜去除水中萘普生的能力研究：分子动力学模拟
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deleteMohmmad, Areej; Mosavian, Mohammad Taghi Hamed; Moosavi, Fatemeh
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Universal exponential scaling of isotope-dependent quantum tunneling splittings同位素依赖的量子隧穿分裂的普适指数标度关系
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deletePathak, Krishna Kingkar
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First-principles investigation of the structural, ferroelectric, electronic, and optical properties of bulk LiNbO3 using ultrasoft pseudopotentials and the PBESOL functional采用超软赝势和PBESOL泛函对块体LiNbO3的结构、铁电性、电子和光学性质的第一性原理研究
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deleteHbab, Abdellah; Amounas, Said; Lamine, Lahcen Ait; Lmouchter, Mohamed; El-Moudny, Soukaina; Chaib, Hassan
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First-principles investigation of structural, electronic, optical, and photocatalytic properties of A2SeBr6 (A=K, Rb, Cs) double perovskites for hydrogen production
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deleteSiah, Houda; Sabri, Meryem; Chelh, Aya; Ez-Zahraouy, Hamid
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First-principles study of structural, mechanical and optoelectronic properties of lead-free halide double perovskites Cs2AgIrX6 (X = Cl, Br, I).基于第一性原理的铅卤双钙钛矿Cs2AgIrX6（X = Cl, Br, I）的结构、力学及光电子性质研究
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deleteCui, Jinxue; Zhou, Hao; Zhang, Kexin; You, Xinxin; Gui, Zesheng; Li, Chunzhi; Ma, Xinjun; Li, Peifang; Meng, Yangqi; Li, Xijun; Ou, Tianji
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Multiscale investigation of X2ReGaO6 (X = Na, K) oxide double perovskites: phonon stability, AIMD, and device performanceX2ReGaO6 (X = Na, K) 氧化物双钙钛矿的多尺度研究：声子稳定性、AIMD及器件性能
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deleteKhan, Asif Nawaz; Khan, Naimat Ullah; Noubigh, Adel; Khan, Arshad; Kaleem, Muhammad; Khan, Rehan Ali; Ul Haq, Tanveer
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A study of the structure and performance enhancement of Mg-Nb co-doped LiFePO4 based on first principles基于第一性原理的Mg-Nb共掺杂LiFePO4的结构与性能提升研究
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deleteNiu, Xinlong; Wang, Fazhan; Zhao, Xinyang; Wu, Yingqi; Zhao, Yumeng Cai Jiaxing; Ding, Li; Zhang, Zhihao
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Effect of hydrostatic pressure on Sb2S3-A first-principles investigation静水压力对Sb2S3的影响——第一性原理研究
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deleteBasha, M. I. Afzal; Meher, S. R.
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Thermal conductivity trends across cadmium sulfide nanoparticle sizes - from colloidal nanocrystals down to magic-sized clusters硫化镉纳米粒子尺寸的热导率趋势 - 从胶体纳米晶体到魔尺寸团簇
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deleteRana, Ashish; Sun, Ming-Hsien; Wang, Zhongyong; Rajan, Vishwa Krishna; Yao, Jiali; Kang, Wonmo; Wang, Liping; Wang, Robert Y.
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The electronic, mechanical strength, dielectric and optical properties of lead free K2ScCuX6 (X = Cl, F) perovskites materials by first principles calculations通过第一性原理计算研究无铅K₂ScCuX₆（X = Cl, F）钙钛矿材料的电子、机械强度、介电和光学性质
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deleteHussain, Asghar; Shahzad, Muhammad Khuram; Munir, Tania; Khalil, Adnan; Ashraf, G. A.; Asiri, Abdullah M.
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