NMR chemical shifts as a tool to analyze first principles molecular dynamics simulations in condensed phases: the case of liquid water

2010 ◽  
Vol 48 (S1) ◽  
pp. S56-S60 ◽  
Author(s):  
Douglas R. Banyai ◽  
Tatiana Murakhtina ◽  
Daniel Sebastiani
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Water ◽  
First Principles ◽  
Chemical Shifts ◽  
Condensed Phases ◽  
Nmr Chemical Shifts ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

First-Principles Molecular Dynamics Simulations for Se8and Se8+Clusters

1997 ◽  
Vol 19 (2) ◽  
pp. 75-84 ◽  
Author(s):  
K. Uehara ◽  
M. Ishitobi ◽  
T. Oda ◽  
Y. Hiwatari
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Dynamics Simulations ◽  
First Principles Molecular Dynamics

scholarly journals Mechanistic Insight into the Framework Methylation of H-ZSM-5 for Varying Methanol Loadings and Si/Al Ratios Using First-Principles Molecular Dynamics Simulations

ACS Catalysis ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 8904-8915 ◽  
Author(s):  
Stefan A. F. Nastase ◽  
Pieter Cnudde ◽  
Louis Vanduyfhuys ◽  
Kristof De Wispelaere ◽  
Veronique Van Speybroeck ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
First Principles ◽  
Mechanistic Insight ◽  
Dynamics Simulations ◽  
Insight Into ◽  
First Principles Molecular Dynamics
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