Electronic Excited States of Biomolecular Systems: Ab Initio FSGO-based Quantum Mechanical Methods with Applications to Photosynthetic and Related Systems

1991 ◽  
pp. 65-102
Author(s):  
Gerald M. Maggiora ◽  
James D. Petke ◽  
Ralph E. Christoffersen
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Quantum Mechanical ◽  
Biomolecular Systems ◽  
Electronic Excited States ◽  
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.

ChemInform Abstract: Linear-Scaling Quantum Mechanical Methods for Excited States

ChemInform ◽  
2012 ◽  
Vol 43 (31) ◽  
pp. no-no
Author(s):  
ChiYung Yam ◽  
Qing Zhang ◽  
Fan Wang ◽  
GuanHua Chen
Keyword(s):  
Excited States ◽  
Quantum Mechanical ◽  
Linear Scaling ◽  
Mechanical Methods

The 1A1 electronic excited states of H2CS: an ab initio MRD CI study

1991 ◽  
Vol 183 (3-4) ◽  
pp. 204-208 ◽  
Author(s):  
M. Hachey ◽  
F. Grein ◽  
R.P. Steer
Keyword(s):  
Ab Initio ◽  
Excited States ◽  
Electronic Excited States
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