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机译:基于光电子能谱和从头分子动力学模拟得出的 I-3(-) 离子的溶剂依赖性结构
Stockholm Univ, Dept Phys, AlbaNova Univ Ctr, S-10691 Stockholm, Sweden;
Uppsala Univ, Dept Chem, Angstrom Lab, Phys Chem, S-75120 Uppsala, Sweden;
Uppsala Univ, Dept Phys & Astron, Mol & Condensed Matter Phys, S-75221 Uppsala, Sweden;
ab initio calculations; hydrogen bonds; molecular dynamics; photoelectron spectroscopy; solvent effects;
机译:ELECTRONIC STRUCTURE OF BIS(2,4-PENTANEDIONATO-O,O')OXOVANADIUM(IV) - A PHOTOELECTRON SPECTROSCOPY, ELECTRONIC SPECTROSCOPY, AND AB INITIO MOLECULAR ORBITAL STUDY
机译:Molecular Structure of Poly(methyl methacrylate) Surface. I. Combination of Interface-Sensitive Infrared-Visible Sum Frequency Generation, Molecular Dynamics Simulations, and ab Initio Calculations
机译:Sulfur dioxide in water: Structure and dynamics studied by an Ab initio quantum mechanical charge field molecular dynamics simulation
机译:第7章外形石墨烯的等离子体模式:AB Initio Simulations VS半古典模型
机译:Nonadiabatic ab initio molecular dynamics of photoisomerization in bridged azobenzene