ProMetCS: An Atomistic Force Field for Modeling Protein−Metal Surface Interactions in a Continuum Aqueous Solvent

2010 ◽  
Vol 6 (5) ◽  
pp. 1753-1768 ◽  
Author(s):  
Daria B. Kokh ◽  
Stefano Corni ◽  
Peter J. Winn ◽  
Martin Hoefling ◽  
Kay E. Gottschalk ◽  
...  
Keyword(s):  
Force Field ◽  
Metal Surface ◽  
Surface Interactions ◽  
Aqueous Solvent

Overlap integrals for atom-metal surface interactions

1985 ◽  
Vol 28 (5) ◽  
pp. 631-639 ◽  
Author(s):  
William C. Murphy ◽  
Thomas F. George
Keyword(s):  
Metal Surface ◽  
Surface Interactions ◽  
Overlap Integrals

Electronic effects due to organic linker-metal surface interactions: implications on screening of MOF-encapsulated catalysts

2020 ◽  
Vol 22 (4) ◽  
pp. 2475-2487
Author(s):  
Benjamin Schweitzer ◽  
Chloe Archuleta ◽  
Bomsaerah Seong ◽  
Ryther Anderson ◽  
Diego A. Gómez-Gualdrón
Keyword(s):  
Metal Surface ◽  
Surface Interactions ◽  
Electronic Effects ◽  
Interface Models ◽  
Hybrid Catalysts ◽  
Organic Linker ◽  
Encapsulated Catalysts

Using approximated NP/MOF interface models, DFT was used to investigate MOF-originated electronic effects on encapsulated NPs in NP@MOF hybrid catalysts.

scholarly journals Lithium oxidation and electrolyte decomposition at Li-metal/liquid electrolyte interfaces

2020 ◽  
Vol 8 (33) ◽  
pp. 17036-17055
Author(s):  
Francisco Ospina-Acevedo ◽  
Ningxuan Guo ◽  
Perla B. Balbuena
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Molecular Dynamics Simulations ◽  
Metal Surface ◽  
Liquid Electrolyte ◽  
Bond Breaking ◽  
Reactive Force ◽  
Reactive Force Field ◽  
Bond Forming ◽  
Dynamics Simulations

We examine the evolution of events occurring when a Li metal surface is in contact with a 2 M solution of a Li salt, via classical molecular dynamics simulations with a reactive force field allowing bond breaking and bond forming.

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