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

scholarly journals Aquaporin-like water transport in nanoporous crystalline layered carbon nitride

2020 ◽  
Vol 6 (39) ◽  
pp. eabb6011
Author(s):  
Fabrizia Foglia ◽  
Adam J. Clancy ◽  
Jasper Berry-Gair ◽  
Karolina Lisowska ◽  
Martin C. Wilding ◽  
...  
Keyword(s):  
First Principles ◽  
High Performance ◽  
Carbon Nitride ◽  
Nanoporous Materials ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Hydrogen Bonding Interactions ◽  
Rapid Transport ◽  
Pass Through ◽  
Aquaporin Channels

Designing next-generation fuel cell and filtration devices requires the development of nanoporous materials that allow rapid and reversible uptake and directed transport of water molecules. Here, we combine neutron spectroscopy and first-principles calculations to demonstrate rapid transport of molecular H2O through nanometer-sized voids ordered within the layers of crystalline carbon nitride with a polytriazine imide structure. The transport mechanism involves a sequence of molecular orientation reversals directed by hydrogen-bonding interactions as the neutral molecules traverse the interlayer gap and pass through the intralayer voids that show similarities with the transport of water through transmembrane aquaporin channels in biological systems. The results suggest that nanoporous layered carbon nitrides can be useful for developing high-performance membranes.

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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