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Journal of Chemical Physics 封面图

Journal of Chemical Physics

IF3.1
论文数72355
被引数232328
期刊论文 72355
发表时间
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Investigation on the interaction and redox kinetics of the ethyl butyrate-copper oxide system based on ReaxFF research基于ReaxFF研究的乙基丁酯-氧化铜体系相互作用及氧化还原动力学研究
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deleteLi, Jifan; Ma, Ming; Zhang, Xiaohui; Zhang, Aimin; Qing, Shan; Wang, Hua
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DFT study of the influence of Chalcogen substitution on the structural, mechanical, thermodynamic, magnetic, and electronic properties of Ag3FeX4 (X = S, Se, Te)DFT研究硫族元素取代对Ag3FeX4（X = S, Se, Te）的结构、力学、热力学、磁性和电子性质的影响
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deleteObeidat, Abdalla; Abu-Rajouh, Saleh; Qaseer, Mohammad-Khair
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Theoretical insights on thermoelectric transport properties and optical properties of half Heusler FeTaX (X = As, Sb, Sn) for low cost energy applications关于低成本能源应用中半赫斯勒FeTaX (X = As, Sb, Sn)的热电输运性质和光学性质的理论见解
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deleteYousaf, Farhan; Ahmed, Fahim; Hassan, Najam U. L.; Hussain, Sajad
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DFT study on the C(sp3)-H Silylation of N-benzyl-N-ethylethanamine catalyzed by B(C6F5)3B(C6F5)3催化的N-苄基-N-乙基乙二胺C(sp3)-H键硅烷化反应的DFT研究
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deleteZhong, Lu-jia; Feng, Tian-Tian; Xiao, Qin; Zhou, Da-Gang; Yang, Li-Jun
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Predicting structural relaxation in supercooled small molecules via molecular dynamics simulations and microscopic theory通过分子动力学模拟和微观理论预测超冷小分子的结构弛豫
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deletePhan, Anh D.; Que, Ngo T.; Duyen, Nguyen T. T.
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An investigation of multifunctional properties of Ba2XBiO6 (X = Ga, In) double perovskites for green energy applications via first-principles calculations通过第一性原理计算对Ba₂XBiO₆ (X = Ga, In)双钙钛矿的多功能性质及其在绿色能源应用中的研究
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deleteAli, Malak Azmat; Alsalmi, Omar
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Strain engineering of TiS2/WS2 layered heterojunction materials for instrument sensors: A DFT study用于仪器传感器的TiS2/WS2层状异质结材料的应变工程: DFT研究
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deleteZhou, Yang
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First-principle study of adsorbed CO on the sensing and photocatalytic properties of monolayer AlN: VAl-Hi plus M(Be/Mg/Ca)第一性原理研究吸附的CO对单层AlN: VAl-Hi plus M(Be/Mg/Ca)的传感和光催化性质的影响
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deleteZhang, Yanxia; Hou, Qingyu; Ma, Wen; Xu, Zhenchao
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The self-trapped holes in AlP:KH2PO4 crystals: A DFT plus U descriptionAlP:KH2PO4晶体中的自陷空穴：DFT plus U描述
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deleteWang, Jianghai; Liu, Tingyu; Hong, Wei; Feng, Zehao; Li, Huifang; Lu, Xu
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Exploring Iron Phthalocyanine sheets via density functional theory: Mechanical, electronic, and optical characteristics基于密度泛函理论探索铁酞菁纳米片：力学、电子和光学特性
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deleteMajidi, Roya; Ayesh, Ahmad. I.
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Thermodynamic, acoustic and spectroscopic investigation of choline salicylate ternary mixtures with sodium salts over temperature range 288.15-318.15 K热力学、声学和光谱学对硫代水杨酸胆碱与钠盐三元混合物在288.15-318.15 K温度范围内的研究
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deleteChoudhary, Mashahid Hussain; Chakraborty, Nabaparna; Juglan, Kailash Chandra
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Mechanisms of high-temperature inhibition of montmorillonite surface hydration by polyethyleneimine additives聚乙烯亚胺添加剂对蒙脱石表面水化的高温抑制机理
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deleteXu, Jiafang; Kong, Lingfeng; Chen, Jie; Kiiza, Justine; Yuan, Shi
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Examination of the applicability of multicomponent quantum mechanics to infrared spectroscopy calculations多组分量子力学在红外光谱计算中的应用性研究
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deleteKataoka, Kazuki; Kanematsu, Yusuke; Rocabado, David S. Rivera; Ishimoto, Takayoshi
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First-principles computations on the structural, elastic, mechanical, electronic, optical, and thermal properties of doped halide perovskites CsSnCl3-xBrx (x=0, 1, 2, 3) with cubic and tetragonal symmetries: A (DFT-GGA-mBJ)-based investigation基于(DFT-GGA-mBJ)方法对具有立方和四方对称性的掺杂卤化物钙钛矿CsSnCl3-xBrx (x=0, 1, 2, 3)的结构、弹性、力学、电子、光学和热学性质的第一性原理计算研究
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deleteSaad, H-E M. Musa; Alsobhi, B. O.; Almeshal, A.
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Theoretical study on detection of harmful molecules for designing carbon-nanotube-based sensors基于碳纳米管传感器的有害分子检测的理论研究
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deleteFujimoto, Yoshitaka
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Darboux transformation coupled quantum adiabatic switching: A viable way for simultaneous generation of eigen spectraDarboux变换耦合量子绝热开关：一种同时产生本征谱的可行方法
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deleteBhattacharyya, Meghna; Kar, Susmita
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Voltage-dependent dielectric organic semiconductor polyaniline by Yakuphanoglu dielectric method基于Yakuphanoglu介电方法的电压依赖性介电有机半导体聚苯胺
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deleteDere, Aysegul; Demirelli, Kadir; Yalcin, Mesut; Mansour, Shehab A.; Yakuphanoglu, Fahrettin
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Remarkable Li/K storage in cyclic[3]anthracene: Ultrahigh capacity and structural reversibility循环[3]蒽在锂/钾存储中的卓越性能：超高的容量和结构可逆性
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deleteAl-Senani, Ghadah M.; Teleb, Nahed H.; Sakr, Mahmoud A. S.; Al-Qahtani, Salhah D.; Abd-Elkader, Omar H.; Abdelsalam, Hazem; Zhang, Qinfang
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Exploring chalcogen influence on Sc2BeX4 (X = S, Se) for green energy applications using DFT探索硫族元素对Sc₂BeX₄ (X = S, Se)在绿色能源应用中的影响：使用DFT
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deleteAli, Ahmad; Haider, Haris; Azam, Sikander; Talha, Muhammad; Jawad, Muhammad; Shakir, Imran
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Ecofriendly high-performance low-cost Cu2ZnSnSe4 solar cells: Experimental characterization and SCAPS-1D simulation环保型高性能低成本Cu₂ZnSnSe₄太阳能电池：实验表征与SCAPS-1D模拟
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deleteBoukhelkhal, Feriha Afrah; Selmane, Naceur; Cheknane, Ali; Noureddine, Moustafa; Zoukel, Abdelhalim; Baydogan, Nilgun; Gunalan, Busra; Hilal, Hikmat S.
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