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 Rovibrational dynamics of the strontium molecule in the AΣu+1, c3Πu, and aΣu+3 manifold from state-of-the-art ab initio calculations

2012 ◽  
Vol 136 (19) ◽  
pp. 194306 ◽  
Author(s):  
Wojciech Skomorowski ◽  
Filip Pawłowski ◽  
Christiane P. Koch ◽  
Robert Moszynski
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art

Theoretical Strength of Metals and Intermetallics from First Principles

2005 ◽  
Vol 482 ◽  
pp. 33-38 ◽  
Author(s):  
Mojmír Šob ◽  
Jaroslav Pokluda ◽  
Miroslav Černý ◽  
Pavel Šandera ◽  
V. Vitek
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
State Of The Art ◽  
The State ◽  
Experimental Results ◽  
Theoretical Strength ◽  
Stability Conditions ◽  
The Stability

The state of the art of ab-initio calculations of the theoretical strength (TS) of materials is summarized and a database of selected theoretical and experimental results presented. Differences between theoretical and experimental TS values are discussed by assessing the stability conditions.

The Singlet-Triplet Separation in CF2: State-of-the-Art Ab Initio Calculations and Franck-Condon Simulations Including Anharmonicity

ChemPhysChem ◽  
2005 ◽  
Vol 6 (10) ◽  
pp. 2037-2045 ◽  
Author(s):  
Foo-tim Chau ◽  
Daniel K. W. Mok ◽  
Edmond P. F. Lee ◽  
John M. Dyke
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
State Of The Art ◽  
Franck Condon
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