A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations
| Autor: | Dariusz Maciej Pisklak, Łukasz Szeleszczuk, Anna Helena Mazurek |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Magnetic Resonance Spectroscopy Time Factors GIPAW QH301-705.5 Computation Ab initio Review Time step Molecular Dynamics Simulation 010402 general chemistry 01 natural sciences Catalysis Inorganic Chemistry Ab initio molecular dynamics Molecular dynamics 0103 physical sciences Animals Humans Biology (General) Physical and Theoretical Chemistry QD1-999 Molecular Biology Quantum Spectroscopy 010304 chemical physics ab initio Organic Chemistry General Medicine GIAO Magnetic Resonance Imaging molecular dynamics NMR 0104 chemical sciences Computer Science Applications Chemistry Chemical physics aiMD Quantum Theory |
| Zdroj: | International Journal of Molecular Sciences International Journal of Molecular Sciences, Vol 22, Iss 4378, p 4378 (2021) |
| ISSN: | 1422-0067 |
| Popis: | This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations. |
| Databáze: | OpenAIRE |
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