Search
Skip to Search Results
Filter
Subject / Keyword
- 2Metadynamics
- 1Car-Parrinello Molecular Dynamics
- 1Carbonic acid
- 1Computational Chemistry
- 1Cpmd
- 1Long-Short Term Memory
Author / Creator / Contributor
Year
Collections
Languages
Item type
-
Insights into the reactivity of H2CO3 and its derivatives in bulk water, water clusters, and at the air/water interface: Ab initio molecular dynamics and metadynamics studies
DownloadFall 2014
H2CO3 can decompose into CO2 in water either via the water route (H2CO3 ↔ CO2+H2O ) or the hydroxide route (H2CO3 + H2O ↔ CO2+OH−+H3O+). The water route reactions play a fundamental role in the global carbon cycle, and the hydroxide route reactions play an important role in the regulation of...
-
Spring 2024
Despite recent advancements in molecular dynamics (MD) methods, the computational costs of \emph{ab initio} molecular dynamics simulations for explicit solvation systems are still too significant. If accuracy is to be left uncompromised, new methods must be employed to reduce computational...
1 - 2 of 2