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- We have performed ab initio molecular dynamics simulations of metallic melts Co and Fe in stable and undercooled melts.The structural properties and their temperature dependence were studied. 通过分子动力学模拟研究了金属钴和铁熔体从普通液态到过冷液态普通微观结构的性质。
- ab initio molecular dynamics (AIMD) 从头算分子动力学（AIMD）
- Ab initio Molecular Dynamics Simulations of High-Density Hydrogen 高密度氢的从头计算分子动力学模拟
- Keywords polydimethylsiloxane;photodissociation;ab initio molecular dynamics; 聚二甲基硅氧烷;光解离;从头算分子动力学;
- Ab initio Molecular Dynamics Study on Polarization Property of Selected Perovskite Structure Crystals 几种钙钛矿型晶体极化性能的从头算分子动力学研究
- Keywords polarization;piezoelectricity;ab initio molecular dynamics;ferroelectric material; 极化;压电性能;从头算分子动力学;铁电材料;
- Keywords water;ice;amino acids;hydrogen bond;ab initio molecular dynamics;inelastic incoherent neutron scattering; 水;冰;氨基酸;氢键;第一性原理计算;非弹性非相干中子散射;
- Keywords density functional theory（ DFT）;ab initio molecular dynamics （AIMD ）;tetrazine;high-nitrogen compound;thermal decomposition mechanisms; 密度泛函理论;从头算分子动力学;四嗪;高氮化合物;热分解机理;
- Keywords physical chemistry;s-tetrazine;density functional theory （DFT）;ab initio molecular dynamics （AIMD）;thermal decomposition; 物理化学;均四嗪;密度泛函理论（DFT）;从头算分子动力学（AIMD）;热分解机理;
- Keywords physical chemistry;tetrazine;high nitrogen;thermal decomposition mechanism;density functional theory;ab initio molecular dynamics; 物理化学;四嗪;高氮;热分解机理;密度泛函理论;从头算分子动力学;
- Keywords molecular modelling,density functional theory（ DFT ）,ab initio molecular dynamics （ AIMD ）,tetrazole derivatives,thermal decomposition,mechanisams; 分子模拟;密度泛函理论;从头计算分子动力学;四唑衍生物;热分解;反应机理;
- ab initio molecular dynamics 从头算分子动力学
- Ab initio molecular dynamic 从头算分子动力学
- Ab initio molecular orbital and density functional theory (DFT) in conjunction with different basis sets calculations were performed to study the N-H... 利用分子轨道从头算理论和密度泛函理论结合不同理论基组对于N-H...
- The reaction mechanisms of displacement reaction and epoxidation reaction during the synthesis of 5-oxatricyclo[7.4.1.03,7]tetradeca-1,3(7),8,10,12-pentaene have been studied by using ab initio molecular orbital theory and density functional theory(DFT). 用从头计算方法和密度泛函理论(DFT)研究了5-氧杂三环[7.;4
- ab initio molecular orbital theory 分子轨道理论
- Keywords nitromethane dimer;Ab initio molecular orbital; 硝基甲烷二聚体;从头算分子轨道法;
- The agreement was declared void ab initio. 此协议自一开始就被宣布无效。
- The ab initio design of the new car was accepted. 新车最初的设计已被接纳。
- A revoked civil activity is void ab initio. 被撤销的民事行为从行为开始起无效。
