Interactions energies associated with short intermolecular contacts of C–H bonds. II. Ab initio computational study of the C–H⋅⋅⋅H–C interactions in methane dimer

1991 ◽  
Vol 94 (7) ◽  
pp. 4835-4841 ◽  
Author(s):  
Juan J. Novoa ◽  
Myung‐Hwan Whangbo ◽  
Jack M. Williams
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Intermolecular Contacts

Attractive PH⋯HP interactions revealed by state-of-the-art ab initio calculations

2017 ◽  
Vol 19 (41) ◽  
pp. 28044-28055 ◽  
Author(s):  
Sirous Yourdkhani ◽  
Mirosław Jabłoński ◽  
Jorge Echeverría
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art ◽  
Computational Study ◽  
Intermolecular Contacts

We report in this work a combined structural and state-of-the-art computational study of homopolar P–H⋯H–P intermolecular contacts.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Ab Initio Computational Study of the Allenyl Cope Rearrangement ofsyn-7-Allenylnorbornene

1999 ◽  
Vol 121 (51) ◽  
pp. 12029-12034 ◽  
Author(s):  
James A. Duncan ◽  
Joseph K. Azar ◽  
J. Callan Beathe ◽  
Scott R. Kennedy ◽  
Carolyn M. Wulf
Keyword(s):  
Ab Initio ◽  
Computational Study ◽  
Cope Rearrangement

Ab initio computational study of 1-methyl-4-silatranone and attempts at its conventional synthesis

2016 ◽  
Vol 28 (2) ◽  
pp. 327-331 ◽  
Author(s):  
Jessica P. Morgan ◽  
Holly M. Weaver-Guevara ◽  
Ryan W. Fitzgerald ◽  
Azaline Dunlap-Smith ◽  
Arthur Greenberg
Keyword(s):  
Ab Initio ◽  
Computational Study
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