Carborane formation in alkyne-borane gas-phase systems. II. Slow reactions of tetraborane(10) and pentaborane(11) with acetylene, methylacetylene, and dimethylacetylene

1968 ◽  
Vol 7 (6) ◽  
pp. 1066-1070 ◽  
Author(s):  
Russell Grimes ◽  
Christopher L. Bramlett ◽  
R. Leonard Vance
Keyword(s):  
Gas Phase ◽  
Phase Systems

Searching for Saddle Points by Using the Nudged Elastic Band Method:  An Implementation for Gas-Phase Systems

2006 ◽  
Vol 2 (4) ◽  
pp. 895-904 ◽  
Author(s):  
Núria González-García ◽  
Jingzhi Pu ◽  
Àngels González-Lafont ◽  
José M. Lluch ◽  
Donald G. Truhlar
Keyword(s):  
Gas Phase ◽  
Saddle Points ◽  
Elastic Band ◽  
Band Method ◽  
Phase Systems

scholarly journals Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

Polymers ◽  
2021 ◽  
Vol 13 (18) ◽  
pp. 3027
Author(s):  
Mariya Edeleva ◽  
Paul H.M. Van Steenberge ◽  
Maarten K. Sabbe ◽  
Dagmar R. D’hooge
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Kinetic Modeling ◽  
Condensed Phase ◽  
Controlled Radical Polymerization ◽  
Rate Coefficients ◽  
Present Contribution ◽  
Competitive Reactions ◽  
Concentration Changes ◽  
Phase Systems

In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased reliability of kinetic parameters is relevant to support the predictive character of kinetic modeling studies that are addressing actual concentration changes during chemical processes, taking into account competitive reactions and mixing heterogeneities. In the present contribution, guidelines are formulated on how to bridge the fields of computational chemistry and chemical kinetics. It is explained how condensed phase systems can be described based on conventional gas phase computational chemistry calculations. Case studies are included on polymerization kinetics, considering free and controlled radical polymerization, ionic polymerization, and polymer degradation. It is also illustrated how QCC can be directly linked to material properties.

Gas phase holdup in slurry bubble columns for two- and three-phase systems

1992 ◽  
Vol 49 (3) ◽  
pp. 151-159 ◽  
Author(s):  
S.C. Saxena ◽  
N.S. Rao ◽  
P.R. Thimmapuram
Keyword(s):  
Gas Phase ◽  
Bubble Columns ◽  
Three Phase ◽  
Phase Systems ◽  
Slurry Bubble Columns

Two-Color Infrared-Ultraviolet Laser Photo Excitation In Gas Phase Systems

1989 ◽  
Author(s):  
J. Deson ◽  
C. Lalo ◽  
J. Masanet ◽  
J.Tardieu de Maleissye
Keyword(s):  
Gas Phase ◽  
Ultraviolet Laser ◽  
Phase Systems
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