机译:密度泛函理论从二元氧化物预测三元氧化物形成能的准确性及其对相稳定性的影响
Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue,02139 Cambridge, Massachusetts, USA,Institut de la Matiere Condensee et des Nanosciences (IMCN)-Nanoscopic Physics (NAPS), Universite Catholique de Louvain.;
Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue,02139 Cambridge, Massachusetts, USA;
Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue,02139 Cambridge, Massachusetts, USA;
Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue,02139 Cambridge, Massachusetts, USA;
Massachusetts Institute of Technology, Department of Materials Science and Engineering, 77 Massachusetts Avenue,02139 Cambridge, Massachusetts, USA;
density functional theory, local density approximation, gradient and other corrections;
机译:通过密度泛函理论和从头算方法研究了将氧水自由基阳离子转化为过氧化氢自由基阳离子的势能面。混合密度泛函方法的准确度与耦合集群从头算起一样吗
机译:密度泛函理论研究非晶氧化物半导体a-InGaZnO_4中的亚能级状态,掺杂和缺陷形成能
机译:利用密度泛函理论的金红石型金属氧化物的形成能
机译:ThO_2,CeO_2和(Th,Ce)O_2混合氧化物中缺陷形成能的密度泛函理论计算
机译:羟基氧化铁矿物质相稳定性和缺陷热力学的密度泛函理论研究
机译:含多功能添加剂的二元和三元混合物对生物柴油氧化稳定性的协同效应的分析评价
机译:密度泛函理论从二元氧化物预测三元氧化物形成能的准确性及其对相稳定性的影响