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机译:形式分子聚合得到的二维HCN晶型物的第一性原理结构预测
Applied Quantum Chemistry group, E4, IC2MP, UMR 7285 Poitiers University-CNRS, 4 rue Michel Brunet TSA 51106, 86073 Poitiers Cedex 9, France;
State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China;
机译:First-principles prediction of the lattice thermal conductivity of two-dimensional (2D) h-BX (X = P, As, Sb) considering the effects of fourth-order and all-order scattering
机译:Isothermal-isobaric first-principles molecular-dynamics: application to polymorphism in liquids and amorphous materials
机译:First-principles study of O-functionalized two-dimensional AsP monolayers: electronic structure, mechanical, piezoelectric, and optical properties
机译:Membrane Permeability Prediction of Drug-like Molecules with Molecular Dynamics and Free Energy Calculations =基于分子动力学和自由能计算 的药物分子膜渗透性预测
机译:mapping molecular Conformations with multiple-mode Two-Dimensional Infrared spectroscopy