A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations.
作者： Dariusz Maciej Pisklak , Łukasz Szeleszczuk , Anna Helena Mazurek
DOI: 10.3390/IJMS22094378
关键词: Chemical physics 、 Time step 、 Molecular dynamics 、 Computation 、 Ab initio molecular dynamics 、 Quantum 、 Ab initio 、 Materials science
摘要: This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages such an approach in comparison to the commonly applied computations for structures optimized at 0 K are presented. article was designed as convenient overview aiMD type, DFT functional, time step, or total simulation time, well examples previously studied systems. From analysis published works describing applications combinations, it concluded that including fast, small-amplitude motions through has noticeable effect accuracy calculations.
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