Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll (no-pair) approximation I. Groups Ib and IIb

高阶相关相对论计算原子和分子电学性质的标准化基组——自旋平均Douglas-Kroll（无对）近似I. Ib和IIb族

1996-8-1

A theoretical evaluation of steric and electronic effects on the structure of [OSO4 (NR3)] (NR3 = bulky chiral alkaloid derivative) complexes

[OSO4(NR3)]（NR3 = 大体积手性生物碱衍生物）配合物结构中空间和电子效应的理论评估

1996-8-1

Electric properties of the water molecule in 1A1, 1B1, and 3B1 electronic states: Refined CASSCF and CASPT2 calculations

水分子在1A1、1B1和3B1电子态的电性质：改进的CASSCF和CASPT2计算

1996-8-1

Pseudo-point groups and chronality in enumeration of reaction pairs

伪点群与计数反应对中的时间性

1996-8-1

A theoretical determination of the electronic spectrum of Methylenecyclopropene

甲叉环丙烯电子光谱的理论确定

1996-9-1

A DFT study on the mechanism and selectivity of [3 + 2] cycloaddition reactions leading to pyrole[2,1-a] phthalazine compounds

[3 + 2]环加成反应生成吡咯[2,1-a]酞嗪化合物的机理和选择性DFT研究

2021-5

β-In2S3 for photovoltaic devices: investigation of the native point defects with ab initio first-principle calculations

β-In2S3用于光伏器件：基于第一性原理计算的固有点缺陷研究

2018-7

Theoretical investigation of the superoxide anion free radical elimination by quercetin–metal complexes

槲皮素-金属配合物消除超氧阴离子自由基的理论研究

2018-5

Comparison of DFT, MP2/CBS, and CCSD(T)/CBS methods for a dual-level QM/MM Monte Carlo simulation approach calculating the free energy of activation of reactions in solution and “on water”: a case study

双水平QM/MM蒙特卡罗模拟方法中DFT、MP2/CBS和CCSD(T)/CBS方法的比较：溶液和“在水上”反应活化自由能计算的案例研究

2017-5-13

Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects

含自旋-轨道耦合效应的屏蔽杂化密度泛函计算得到的硫化铅量子点的结构和电子性质

2017-4-12