Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media

2010 ◽  
Vol 114 (25) ◽  
pp. 6757-6765 ◽  
Author(s):  
Matthias Ruckenbauer ◽  
Mario Barbatti ◽  
Thomas Müller ◽  
Hans Lischka
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Excited State Dynamics ◽  
Mechanical Methods

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.

Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization

2014 ◽  
Vol 140 (20) ◽  
pp. 204303 ◽  
Author(s):  
Camille Lévêque ◽  
Horst Köppel ◽  
Richard Taïeb
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Excited State Dynamics ◽  
Photon Ionization
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