Molecular hydrogen complexes with a hydride ligand. An ab initio study on the iron hydride, [Fe(PR3)4H(H2)]+, system

1991 ◽  
Vol 113 (8) ◽  
pp. 2879-2884 ◽  
Author(s):  
Feliu Maseras ◽  
Miquel Duran ◽  
Agusti Lledos ◽  
Juan Bertran
Keyword(s):  
Ab Initio ◽  
Molecular Hydrogen ◽  
Ab Initio Study ◽  
Iron Hydride ◽  
Hydride Ligand

Ab initio study of the molecular hydrogen occupancy in pure H2 and binary H2-THF clathrate hydrates

2017 ◽  
Vol 42 (27) ◽  
pp. 17136-17143 ◽  
Author(s):  
Jinxiang Liu ◽  
Jian Hou ◽  
Jiafang Xu ◽  
Haiying Liu ◽  
Gang Chen ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Hydrogen ◽  
Clathrate Hydrates ◽  
Ab Initio Study

Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1

2009 ◽  
Vol 113 (19) ◽  
pp. 8498-8504 ◽  
Author(s):  
Pornjuk Srepusharawoot ◽  
Ralph H. Scheicher ◽  
C. Moysés Araújo ◽  
Andreas Blomqvist ◽  
Udomsilp Pinsook ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Hydrogen ◽  
Hydrogen Adsorption ◽  
Ab Initio Study ◽  
Covalent Organic Framework ◽  
Organic Framework

Mechanical properties of graphene under molecular hydrogen physisorption: An ab initio study

2012 ◽  
Vol 152 (10) ◽  
pp. 842-845 ◽  
Author(s):  
M. Mirnezhad ◽  
R. Ansari ◽  
M. Seifi ◽  
H. Rouhi ◽  
M. Faghihnasiri
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Molecular Hydrogen ◽  
Ab Initio Study

scholarly journals Attachment of Molecular Hydrogen to an Isolated Boron Cation: An Infrared and ab initio Study

2008 ◽  
Vol 130 (39) ◽  
pp. 12986-12991 ◽  
Author(s):  
Viktoras Dryza ◽  
Berwyck L. J. Poad ◽  
Evan J. Bieske
Keyword(s):  
Ab Initio ◽  
Molecular Hydrogen ◽  
Ab Initio Study

Spectroscopic and ab initio study of the interaction of molecular hydrogen with the isolated silica hydroxyls and related systems

1992 ◽  
Vol 96 (3) ◽  
pp. 1040-1045 ◽  
Author(s):  
E. Garrone ◽  
V. B. Kazanskii ◽  
L. M. Kustov ◽  
J. Sauer ◽  
I. N. Senchenya ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Hydrogen ◽  
Ab Initio Study

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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