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Journal of Chemical Physics cover

Journal of Chemical Physics

IF3.1
Papers72185
Citations232328
Journal Papers 72355
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Investigation on the interaction and redox kinetics of the ethyl butyrate-copper oxide system based on ReaxFF research
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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)
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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
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deleteYousaf, Farhan; Ahmed, Fahim; Hassan, Najam U. L.; Hussain, Sajad
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Predicting structural relaxation in supercooled small molecules via molecular dynamics simulations and microscopic theory
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deletePhan, Anh D.; Que, Ngo T.; Duyen, Nguyen T. T.
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DFT study on the C(sp3)-H Silylation of N-benzyl-N-ethylethanamine catalyzed by B(C6F5)3
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deleteZhong, Lu-jia; Feng, Tian-Tian; Xiao, Qin; Zhou, Da-Gang; Yang, Li-Jun
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Strain engineering of TiS2/WS2 layered heterojunction materials for instrument sensors: A DFT study
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deleteZhou, Yang
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An investigation of multifunctional properties of Ba2XBiO6 (X = Ga, In) double perovskites for green energy applications via first-principles calculations
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deleteAli, Malak Azmat; Alsalmi, Omar
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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)
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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 description
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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
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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
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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
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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
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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
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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
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deleteFujimoto, Yoshitaka
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Darboux transformation coupled quantum adiabatic switching: A viable way for simultaneous generation of eigen spectra
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deleteBhattacharyya, Meghna; Kar, Susmita
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Voltage-dependent dielectric organic semiconductor polyaniline by Yakuphanoglu dielectric method
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deleteDere, Aysegul; Demirelli, Kadir; Yalcin, Mesut; Mansour, Shehab A.; Yakuphanoglu, Fahrettin
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Ecofriendly high-performance low-cost Cu2ZnSnSe4 solar cells: Experimental characterization and SCAPS-1D simulation
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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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Remarkable Li/K storage in cyclic[3]anthracene: Ultrahigh capacity and structural reversibility
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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
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deleteAli, Ahmad; Haider, Haris; Azam, Sikander; Talha, Muhammad; Jawad, Muhammad; Shakir, Imran
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