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机译:精确,准确的金属晶体从头算起的无谐波自由能计算:在高温高压下应用于hCp Fe
Department of Chemical and Biological Engineering, University at Buffalo,The State University of New York, Buffalo, New York 14260-4200, USA;
Department of Chemical and Biological Engineering, University at Buffalo,The State University of New York, Buffalo, New York 14260-4200, USA;
Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, New York 14260-3000, USA;
Department of Chemical and Biological Engineering, University at Buffalo,The State University of New York, Buffalo, New York 14260-4200, USA;
机译:用于金属晶体的准确和精确的AB Initio Anharmonic自由能量计算:在高温和压力下应用于HCP Fe
机译:用于金属晶体的准确和精确的AB Initio Anharmonic自由能量计算:在高温和压力下应用于HCP Fe
机译:内核压力下hcp-Fe弹性随温度的从头算
机译:AB INITIO对FCC,BCC和HCP镍的冷曲线到超高压
机译:从头开始研究与材料科学和天体物理学有关的团簇分子:结合键极化基础集的发展,用于精确的从头计算离解能。
机译:从头算理论推论SiH4的压力诱导金属相的晶体结构
机译:AB Initio Anharmonic计算的双基方法振动光谱分析:应用于微溶剂化生物分子的应用