机译:液态水中分子堆积和化学缔合的从头开始混合蒙特卡罗和不同的交换相关泛函模拟
Physical Chemistry Institute, University of Zurich, 8057 Zurich, Switzerland;
Department of Chemical and Biomolecular Engineering, Johns Hopkins University, Baltimore, MD 21218, United States;
机译:Thermodynamic Properties of Vapor-Liquid Equilibria from Monte-Carlo Simulation using ab initio Intermolecular Potentials of Systems H2-H2 and F2-F2
机译:On the room-temperature phase diagram of high pressure hydrogen: An ab initio molecular dynamics perspective and a diffusion Monte Carlo study
机译:Energy partitioning on intermolecular interactions: ab initio Monte Carlo study of water dimer
机译:使用AB Initio Grand Canonical Monte Carlo(PPT)预测AG(111)的表面相图
机译:模拟液态水中的分子包装和化学缔合 使用ab initio hybrid monte Carlo和不同的交换相关 函
机译:ab initio monte Carlo对小锂簇的研究。