Fluorine–Fluorine Interactions in the Solid State: An Experimental and Theoretical Study

2011 ◽  
Vol 116 (5) ◽  
pp. 1435-1444 ◽  
Author(s):  
Robert J. Baker ◽  
Paula E. Colavita ◽  
Deirdre M. Murphy ◽  
James A. Platts ◽  
John D. Wallis
Keyword(s):  
Solid State ◽  
Theoretical Study ◽  
Fluorine Interactions

Theoretical study of Na+ transport in the solid-state electrolyte Na3OBr based on deep potential molecular dynamics

2021 ◽  
Author(s):  
Han-Xiao Li ◽  
Xu-Yuan Zhou ◽  
Yue-Chao Wang ◽  
Hong Jiang
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Theoretical Study ◽  
Na Transport ◽  
Solid State Electrolyte

Deep potential molecular dynamics is used to study Na+ transport in Na3OBr.

Cation–π Interaction of the Univalent Silver Cation with [2.2.2]Paracyclophane in the Gas Phase and in the Solid State: Experimental and Theoretical Study

2018 ◽  
Vol 30 (1) ◽  
pp. 53-60
Author(s):  
Blanka Klepetářová ◽  
Emanuel Makrlík ◽  
David Sýkora ◽  
Stanislav Böhm ◽  
Magdalena Kvíčalová ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Study ◽  
Silver Cation

scholarly journals Disk Chemistry and Cometary Composition

2005 ◽  
Vol 13 ◽  
pp. 518-521 ◽  
Author(s):  
A. J. Markwick ◽  
S. B. Charnley
Keyword(s):  
Solid State ◽  
Theoretical Study ◽  
Carbon Chain ◽  
Radial Variation ◽  
Chemical Processing ◽  
State Distribution ◽  
Physical Conditions ◽  
Short Period ◽  
Apparent Variation ◽  
Protosolar Nebula

AbstractWe describe a theoretical study of protoplanetary disk chemistry. By considering physical conditions similar to that of the protosolar nebula, we attempt to assess the contribution made by material from the cooler nebular regions to cometesimal composition. Calculations are presented which determine the spatial and temporal chemistry of the gas and dust within the 5-40 AU comet-forming region of the nebula. We show that there is little radial variation in the solid-state distribution of some molecules which could potentially be parents of the carbon-chain species observed in comets. We conclude that the apparent variation in abundance of C2 and C3 between long- and short-period comets is the result of chemical processing during their lifetimes and not differences in composition at the time of formation.

A theoretical study of gas-phase and solid-state Hg(CF3)2

2000 ◽  
Vol 598 (2) ◽  
pp. 374-380 ◽  
Author(s):  
Meng-Sheng Liao ◽  
Song-Ping D Huang
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Study

Acetylenic Carbon-13 Chemical Shift Tensors for Diphenylacetylene and (η2-Diphenylacetylene)Pt(PPh3)2:  A Solid-State NMR and Theoretical Study

2006 ◽  
Vol 45 (6) ◽  
pp. 2461-2473 ◽  
Author(s):  
Kristopher J. Harris ◽  
Guy M. Bernard ◽  
Chris McDonald ◽  
Robert McDonald ◽  
Michael J. Ferguson ◽  
...  
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
Theoretical Study ◽  
Chemical Shift Tensors

The structure of Rimonabant in the solid state and in solution: An experimental and theoretical study

2009 ◽  
Vol 44 (5) ◽  
pp. 1864-1869 ◽  
Author(s):  
Ibon Alkorta ◽  
Mario Alvarado ◽  
José Elguero ◽  
Santiago García-Granda ◽  
Pilar Goya ◽  
...  
Keyword(s):  
Solid State ◽  
Theoretical Study

Experimental and theoretical study on cation-π interaction of the univalent silver cation with [7]helicene in the gas phase and in the solid state

2015 ◽  
Vol 635 ◽  
pp. 355-359 ◽  
Author(s):  
Emanuel Makrlík ◽  
Blanka Klepetářová ◽  
David Sýkora ◽  
Stanislav Böhm ◽  
Petr Vaňura ◽  
...  
Keyword(s):  
Solid State ◽  
Gas Phase ◽  
Theoretical Study ◽  
Silver Cation
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