A theoretical investigation of the relative stability of hydrated glycine and methylcarbamic acid—from water clusters to interstellar ices

2012 ◽  
Vol 14 (14) ◽  
pp. 4942 ◽  
Author(s):  
Hakan Kayi ◽  
Ralf I. Kaiser ◽  
John D. Head
Keyword(s):  
Theoretical Investigation ◽  
Relative Stability ◽  
Water Clusters ◽  
Interstellar Ices

Experimental and Theoretical Investigation on the Relative Stability of the PdS2- and Pyrite-Type Structures of PdSe2

2004 ◽  
Vol 43 (6) ◽  
pp. 1943-1949 ◽  
Author(s):  
C. Soulard ◽  
X. Rocquefelte ◽  
P.-E. Petit ◽  
M. Evain ◽  
S. Jobic ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Relative Stability

Structures, relative stability and binding energies of neutral water clusters, (H2O)2–30

2019 ◽  
Vol 43 (33) ◽  
pp. 13020-13037 ◽  
Author(s):  
Alhadji Malloum ◽  
Jean Jules Fifen ◽  
Zoubeida Dhaouadi ◽  
Serge Guy Nana Engo ◽  
Jeanet Conradie
Keyword(s):  
Relative Stability ◽  
Cluster Size ◽  
Water Clusters ◽  
Binding Energies ◽  
Neutral Water

We have revised the structures of neutral water clusters, (H2O)n=2–30, with the affordable M06-2X functional, presenting up to 25 isomers for each cluster size.

Experimental and Theoretical Investigation on the Relative Stability of the PdS2- and Pyrite-Type Structures of PdSe2.

ChemInform ◽  
2004 ◽  
Vol 35 (25) ◽  
Author(s):  
C. Soulard ◽  
X. Rocquefelte ◽  
P.-E. Petit ◽  
M. Evain ◽  
S. Jobic ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Relative Stability

Theoretical investigation of the solid–liquid phase transition in protonated water clusters

2017 ◽  
Vol 19 (40) ◽  
pp. 27288-27298 ◽  
Author(s):  
Kseniia Korchagina ◽  
Aude Simon ◽  
Mathias Rapacioli ◽  
Fernand Spiegelman ◽  
Jean-Marc L’Hermite ◽  
...  
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Theoretical Investigation ◽  
Water Clusters ◽  
Liquid Phase Transition ◽  
Dynamics Simulations ◽  
Solid Liquid

Molecular dynamics simulations provide an atomistic scale description of the phase transition in protonated water clusters (H2O)nH+(n= 20–23) and an interpretation to recent nano-calorimetric experiments.

Theoretical investigation of the relative stability of Na+Hen (n = 2–24) clusters: Many-body versus delocalization effects

2014 ◽  
Vol 141 (17) ◽  
pp. 174316 ◽  
Author(s):  
Noureddine Issaoui ◽  
Kawther Abdessalem ◽  
Houcine Ghalla ◽  
Saud Jamil Yaghmour ◽  
Florent Calvo ◽  
...  
Keyword(s):  
Theoretical Investigation ◽  
Relative Stability ◽  
Many Body ◽  
Delocalization Effects
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