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Shubhang Krishnakant Trivedi1, Phanish Suryanarayana1,2
1College of Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
我们开发了一种用于原子结构计算的新计算方法,在随机相近似 (RPA) 中使用优化有效电位 (OEP) 方法. 这种光谱有限元素方法准确地建模电子结构,并有助于开发先进的计算化学模型.
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13:56Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
结论: