scholarly journals Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems

2021 ◽  
Author(s):  
Lennard Böselt ◽  
Moritz Thürlemann ◽  
Sereina Riniker
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Condensed Phase ◽  
Phase Systems ◽  
Dynamics Simulations

Machine learning and molecular dynamics simulations assisted evolutionary design and discovery pipeline to screen the efficient small molecule acceptors for PTB7-Th based organic solar cells with over 15% efficiency

2022 ◽  
Author(s):  
Jin-Liang Wang ◽  
Asif Mahmood ◽  
Ahmad Irfan
Keyword(s):  
Machine Learning ◽  
Molecular Dynamics ◽  
Solar Cells ◽  
Molecular Dynamics Simulations ◽  
Small Molecule ◽  
Organic Solar Cells ◽  
Evolutionary Design ◽  
New Materials ◽  
Dynamics Simulations ◽  
Discovery Pipeline

Organic solar cells are the most promising candidates for future commercialization. This goal can be quickly achieved by designing new materials and predicting their performance without experimentation to reduce the...

The shifted reflective boundary for the study of two-phase systems with molecular dynamics simulations

2008 ◽  
Vol 106 (1) ◽  
pp. 43-56
Author(s):  
Geert Van den Branden ◽  
Martine Baelmans ◽  
William D’haeseleer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Two Phase ◽  
Phase Systems ◽  
Dynamics Simulations
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