Ab initio molecular orbital study of the effects of basis set size on the calculated structure and acidity of hydroxyl groups in framework molecular sieves

1992 ◽  
Vol 96 (25) ◽  
pp. 10247-10257 ◽  
Author(s):  
John B. Nicholas ◽  
Randall E. Winans ◽  
Robert J. Harrison ◽  
Lennox E. Iton ◽  
Larry A. Curtiss ◽  
...  
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Sieves ◽  
Basis Set ◽  
Hydroxyl Groups ◽  
Set Size ◽  
Molecular Orbital Study ◽  
Orbital Study

Ab initio molecular orbital study of the gallium arsenide hydrides

1991 ◽  
Vol 95 (20) ◽  
pp. 7668-7673 ◽  
Author(s):  
Charles W. Bock ◽  
Kerwin D. Dobbs ◽  
Gilbert J. Mains ◽  
Mendel Trachtman
Keyword(s):  
Gallium Arsenide ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study

Structures and stabilities of C6H3⨥6 isomers: an ab initio molecular orbital study

1985 ◽  
Vol 113 (2) ◽  
pp. 145-150 ◽  
Author(s):  
Wolfram Koch ◽  
Helmut Schwarz
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study

ab initio Molecular orbital study of disulphur dinitride, S2N2

1976 ◽  
pp. 701 ◽  
Author(s):  
M. P. S. Collins ◽  
B. J. Duke
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study

Ab Initio Molecular Orbital Study of Organometallic Complexes Containing Benzo[b]thiophene

1998 ◽  
Vol 17 (17) ◽  
pp. 3798-3808 ◽  
Author(s):  
Michael S. Palmer ◽  
Stuart Rowe ◽  
Suzanne Harris
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Organometallic Complexes ◽  
Molecular Orbital Study ◽  
Orbital Study

An ab initio molecular orbital study of the SN2 reaction of H− with HF

1975 ◽  
Vol 30 (2) ◽  
pp. 293-295 ◽  
Author(s):  
Paul Baybutt
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Sn2 Reaction ◽  
Orbital Study

ChemInform Abstract: Geometries and Energies of Small Gen (n = 2-6) Clusters: An ab initio Molecular Orbital Study.

ChemInform ◽  
2010 ◽  
Vol 24 (48) ◽  
pp. no-no
Author(s):  
G. LANZA ◽  
S. MILLEFIORI ◽  
A. MILLEFIORI ◽  
M. DUPUIS
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Orbital Study
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