Ground-state geometries and stability of Na $\mathsf{_n}$ Mg $\mathsf{(n=1\mbox{--}12)}$ clusters using ab initio molecular dynamics method

1999 ◽  
Vol 6 (4) ◽  
pp. 495-500 ◽  
Author(s):  
Ajeeta Dhavale ◽  
D.G. Kanhere ◽  
C. Majumder ◽  
G.P. Das
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ground State ◽  
Molecular Dynamics Method ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Method

An ab initio molecular dynamics method for cocrystal prediction: validation of the approach

CrystEngComm ◽  
2019 ◽  
Vol 21 (47) ◽  
pp. 7233-7248 ◽  
Author(s):  
Harsh Barua ◽  
Anilkumar Gunnam ◽  
Balvant Yadav ◽  
Ashwini Nangia ◽  
Nalini R. Shastri
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Experimental Results ◽  
Molecular Dynamics Method ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Method

Cocrystal formation prediction by ab initio molecular dynamics and validation based on the experimental results of 145 coformers for six drugs.

Sign in / Sign up

Export Citation Format

Share Document