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First-principles study of the microstructure evolution of the diamond (110) surface with the adsorption of Fe atoms
Wang, Hongchao, Jin, Zhuji, Li, Xuehua, Wu, Tianxiang, Guo, Xingchen
Published in Applied surface science (15.03.2023)
Published in Applied surface science (15.03.2023)
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Olivine-Type MgMn0.5 Zn0.5 SiO4 Cathode for Mg-Batteries: Experimental Studies and First Principles Calculations
Pérez-Vicente, Carlos, Rubio, Saúl, Ruiz, Rafaela, Zuo, Wenhua, Liang, Ziteng, Yang, Yong, Ortiz, Gregorio F
Published in Small (Weinheim an der Bergstrasse, Germany) (01.03.2023)
Published in Small (Weinheim an der Bergstrasse, Germany) (01.03.2023)
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Interaction of C 60 with Water: First-Principles Modeling and Environmental Implications
Choi, Ji Il, Snow, Samuel D., Kim, Jae-Hong, Jang, Seung Soon
Published in Environmental science & technology (03.02.2015)
Published in Environmental science & technology (03.02.2015)
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First-Principles Approach to Assess the Viability of MoOPO4 as an Electrode Material for Mg-Ion Batteries
Yang, Jingdong, Wen, Jiaxin, Ye, Junliu, Dong, Xiaoyang, Huang, Guangshen, Wang, Jingfeng, Wang, Jinxing, Pan, Fusheng
Published in Crystal growth & design (05.03.2025)
Published in Crystal growth & design (05.03.2025)
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A first-principles investigations of Lead-free SbPCa3 inverse perovskite for structural, electronic and optical properties with different DFT methods
Ahmed, Muhammad, Bakar, Abu, Erik O., Shalenov, Madina M., Seisembayeva, Dzhumagulova, Karlygash N., Quader, Abdul
Published in Physica. B, Condensed matter (01.10.2024)
Published in Physica. B, Condensed matter (01.10.2024)
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Effects of different transition metal elements on the thermodynamic properties of thorium-based carbide nuclear fuels: A first-principles study
Li, Jia, Lu, Yonghong, Wang, William Yi, Pan, Xiaoqiang, Gao, Xingyu, Song, Haifeng, Li, Jinshan
Published in Computational materials science (01.02.2025)
Published in Computational materials science (01.02.2025)
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First principles study of nearly strain-free Ni/WSe2 and Ni/MoS2 interfaces
Stollenwerk, Andrew J, Stuelke, Lukas, Margaryan, Lilit, Kidd, Timothy E, Lukashev, Pavel V
Published in Journal of physics. Condensed matter (20.10.2021)
Published in Journal of physics. Condensed matter (20.10.2021)
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First-principles calculations to investigate structural, electronic, optical, and elastic properties of RbBaX (X= P, As, Sb, Bi) alloys for optoelectronic applications
Jamil, Aurwa, Dawood, Hafsa, Aslam, Rimsha, Ghodhbani, Refka, Hussien, Mohamed, Yaqoob, Umbreena, Rasul, Muhammad Nasir
Published in The Journal of physics and chemistry of solids (01.12.2025)
Published in The Journal of physics and chemistry of solids (01.12.2025)
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A generalized Poisson solver for first-principles device simulations
Bani-Hashemian, Mohammad Hossein, Brück, Sascha, Luisier, Mathieu, VandeVondele, Joost
Published in The Journal of chemical physics (28.01.2016)
Published in The Journal of chemical physics (28.01.2016)
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First principles study of nearly strain-free Ni/WSe2and Ni/MoS2interfaces
Stollenwerk, Andrew J, Stuelke, Lukas, Margaryan, Lilit, Kidd, Timothy E, Lukashev, Pavel V
Published in Journal of physics. Condensed matter (01.10.2021)
Published in Journal of physics. Condensed matter (01.10.2021)
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Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride
Schmidt, Jochen, Krekeler, Christian, Dommert, Florian, Zhao, Yuanyuan, Berger, Robert, Site, Luigi Delle, Holm, Christian
Published in The journal of physical chemistry. B (13.05.2010)
Published in The journal of physical chemistry. B (13.05.2010)
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