Carbon dioxide in liquid ammonia: An ab initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Thermodynamic Integration (QM/MM MD TI) simulation study on structure, dynamics and thermodynamics of solvation

2020 ◽  
Vol 304 ◽  
pp. 112667 ◽  
Author(s):  
Niko Prasetyo ◽  
Thomas S. Hofer
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Ab Initio ◽  
Simulation Study ◽  
Liquid Ammonia ◽  
Thermodynamic Integration ◽  
Quantum Mechanical ◽  
Structure Dynamics

Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics

2020 ◽  
Vol 306 ◽  
pp. 112205
Author(s):  
Wahyu Dita Saputri ◽  
Salsabila Syani Sulaiman ◽  
Fauzi Ristika Sari ◽  
Sri Sudiono ◽  
Harno Dwi Pranowo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Ammonia ◽  
Quantum Mechanical ◽  
Pure Liquid ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

scholarly journals A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

2021 ◽  
Vol 22 (9) ◽  
pp. 4378
Author(s):  
Anna Helena Mazurek ◽  
Łukasz Szeleszczuk ◽  
Dariusz Maciej Pisklak
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Small Amplitude ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Mechanical ◽  
Time Step ◽  
Noticeable Effect ◽  
Nmr Parameters ◽  
Mechanical Methods ◽  
Simulation Time

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.

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