Recent developments of first-principles force fields

2016 ◽  
Vol 7 (1) ◽  
pp. e1282 ◽  
Author(s):  
Lei Sun ◽  
Wei-Qiao Deng
Keyword(s):  
First Principles ◽  
Force Fields ◽  
Recent Developments

Recent developments in first-principles force fields for molecules in nanoporous materials

2014 ◽  
Vol 2 (2) ◽  
pp. 274-291 ◽  
Author(s):  
Hanjun Fang ◽  
Hakan Demir ◽  
Preeti Kamakoti ◽  
David S. Sholl
Keyword(s):  
First Principles ◽  
Force Fields ◽  
Nanoporous Materials ◽  
Recent Developments

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

scholarly journals Recent developments and applications of the CHARMM force fields

2011 ◽  
Vol 2 (1) ◽  
pp. 167-185 ◽  
Author(s):  
Xiao Zhu ◽  
Pedro E. M. Lopes ◽  
Alexander D. MacKerell
Keyword(s):  
Force Fields ◽  
Recent Developments

GolP-CHARMM: First-Principles Based Force Fields for the Interaction of Proteins with Au(111) and Au(100)

2013 ◽  
Vol 9 (3) ◽  
pp. 1616-1630 ◽  
Author(s):  
Louise B. Wright ◽  
P. Mark Rodger ◽  
Stefano Corni ◽  
Tiffany R. Walsh
Keyword(s):  
First Principles ◽  
Force Fields

Machine Learning of First-Principles Force-Fields for Alkane and Polyene Hydrocarbons

2021 ◽  
Author(s):  
Amir Hajibabaei ◽  
Miran Ha ◽  
Saeed Pourasad ◽  
Junu Kim ◽  
Kwang S. Kim
Keyword(s):  
Machine Learning ◽  
First Principles ◽  
Force Fields

First-Principles Parametrization of Polarizable Coarse-Grained Force Fields for Ionic Liquids

2018 ◽  
Vol 14 (3) ◽  
pp. 1471-1486 ◽  
Author(s):  
Frank Uhlig ◽  
Johannes Zeman ◽  
Jens Smiatek ◽  
Christian Holm
Keyword(s):  
Ionic Liquids ◽  
First Principles ◽  
Force Fields ◽  
Coarse Grained
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