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229by Huhn, William Paul“... physics and physical chemistry due to their high degree of accuracy without the usage of any fitting...”
Published 2014
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233by Weiyong Cui, Yibing Zhang, Jianhua Chen, Cuihua Zhao, Yuqiong Li, Ye Chen, Ming-Hsien Lee“...First-principle calculations were used to investigate the surface structure and electronic...”
Published 2019-05-01
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234by Trevor J. Seguin, Trevor J. Seguin, Nathan T. Hahn, Nathan T. Hahn, Kevin R. Zavadil, Kevin R. Zavadil, Kristin A. Persson, Kristin A. Persson, Kristin A. Persson“...Frontiers in Chemistry...”
Published 2019-04-01
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235“...We use first-principle calculations based on hybrid functional and the Bethe-Salpeter equation...”
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236“... to be stable and synthesizable. In this work we employ first-principles calculations to explore the electronic...”
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237by Senjean, Bruno“... of the art in quantum chemistry and in condensed matter physics, a new hybrid method so-called ``site...”
Published 2018
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238“... To provide a solid understanding of chemistry at early stages of learning, any introductory course...”
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239by Xiaosong Gu, Yujie Luo, Qi Li, Rui Wang, Shiqi Fu, Xiulong Lv, Qian He, Ying Zhang, Qiutong Yan, Xuan Xu, Fangying Ji, Yan QiuSubjects: “...first-principles method...”
Published 2020-12-01
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240“... physically meaningful contact angle calculation. To fulfill the dire need for a reproducible contact angle...”
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