Ab initio calculations
从头计算
Ab initio计算
第一原理计算
分子轨道从头算
从头算
第一原理赝势法
理论计算
abinitio计算
ab initio MO calculations
calculations of mean air temperature
calculations on parameters
checking calculations of stability
Classical trajectory calculations
Density functional calculations
Density Functional Theory Calculations
DFT and MP2 calculations
discharge capacity calculations
Fenske-Hall calculations
first principles calculations
First-Principle Calculations