Ab initio MD simulations of a prototype of methyl chloride hydrolysis with explicit consideration of three water molecules: a comparison of MD trajectories with the IRC path

1999 ◽  
Vol 102 (1-6) ◽  
pp. 262-271 ◽  
Author(s):  
Misako Aida ◽  
Hiroshi Yamataka ◽  
Michel Dupuis
Keyword(s):  
Ab Initio ◽  
Methyl Chloride ◽  
Md Simulations ◽  
Water Molecules ◽  
Explicit Consideration ◽  
Ab Initio Md

scholarly journals Automated generation of radical species in crystalline carbohydrate using ab initio MD simulations

2014 ◽  
Vol 16 (32) ◽  
pp. 17196-17205 ◽  
Author(s):  
Siv G. Aalbergsjø ◽  
Ewald Pauwels ◽  
Andy Van Yperen-De Deyne ◽  
Veronique Van Speybroeck ◽  
Einar Sagstuen
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Ab Initio ◽  
Md Simulations ◽  
Radical Species ◽  
Automated Generation ◽  
Ab Initio Md

Stabilization of radical products is connected to charge transfer along hydrogen bonds.

The multiple dissociation constants of glutathione disulfide: interpreting experimental pH-titration curves with ab initio MD simulations

2019 ◽  
Vol 21 (18) ◽  
pp. 9212-9217 ◽  
Author(s):  
Vaishali Arunachalam ◽  
Anil Kumar Tummanapelli ◽  
Sukumaran Vasudevan
Keyword(s):  
Complex Systems ◽  
Ab Initio ◽  
Dissociation Constants ◽  
Md Simulations ◽  
Glutathione Disulfide ◽  
Ph Titration ◽  
Titration Curves ◽  
Ab Initio Md

Dissociation constants calculated from ab initio MD simulations can aid the interpretation of the pH-titration curves of complex systems.

Interfacial fluorine migration-induced low leakage conduction in PVA based high-k composites with V2C MXene-SWCNT switchboard-like ceramic via ab initio MD simulations

2021 ◽  
Author(s):  
Qihuang Deng ◽  
Binghe Chen ◽  
Maolin Bo ◽  
Yefeng Feng ◽  
Yuehao Huang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Md Simulations ◽  
Hybrid Particles ◽  
Low Leakage ◽  
Migration Effect ◽  
High K ◽  
Ab Initio Md

Using V2C-CNT switchboard-like hybrid particles as filler for preparing promising composite dielectrics based on fluorine-migration effect.

How silver segregation stabilizes 1D surface gold oxide: a cluster expansion study combined with ab initio MD simulations

2017 ◽  
Vol 19 (22) ◽  
pp. 14845-14853 ◽  
Author(s):  
Sandra Hoppe ◽  
Yong Li ◽  
Lyudmila V. Moskaleva ◽  
Stefan Müller
Keyword(s):  
Ab Initio ◽  
Cluster Expansion ◽  
Md Simulations ◽  
Gold Oxide ◽  
One Dimensional ◽  
Bimetallic Surfaces ◽  
Ab Initio Md

Gold surprises us again by the unusual stability of one-dimensional gold oxide structures supported on bimetallic surfaces of gold and silver.

The dynamic role of distal side residues in heme hydroperoxidase catalysis. Interplay between X-ray crystallography and ab initio MD simulations

2010 ◽  
Vol 500 (1) ◽  
pp. 37-44 ◽  
Author(s):  
Pietro Vidossich ◽  
Mercedes Alfonso-Prieto ◽  
Xavi Carpena ◽  
Ignacio Fita ◽  
Peter C. Loewen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Md Simulations ◽  
X Ray ◽  
X Ray Crystallography ◽  
Distal Side ◽  
Ab Initio Md
Sign in / Sign up

Export Citation Format

Share Document