Application of a universal force field to main group compounds

1992 ◽  
Vol 114 (25) ◽  
pp. 10046-10053 ◽  
Author(s):  
C. J. Casewit ◽  
K. S. Colwell ◽  
A. K. Rappe
Keyword(s):  
Force Field ◽  
Main Group ◽  
Main Group Compounds ◽  
Universal Force Field

Main Group Compounds as Extinguishants

2001 ◽  
Author(s):  
G. D. Brabson ◽  
Maya M. Garcia ◽  
Everett W. Heinonen ◽  
Gabriel Juarez ◽  
J. D. Mather
Keyword(s):  
Main Group ◽  
Main Group Compounds

scholarly journals IM-UFF: Extending the universal force field for interactive molecular modeling

2017 ◽  
Vol 77 ◽  
pp. 350-362 ◽  
Author(s):  
Léonard Jaillet ◽  
Svetlana Artemova ◽  
Stephane Redon
Keyword(s):  
Molecular Modeling ◽  
Force Field ◽  
Universal Force Field

scholarly journals Extension of the Universal Force Field for Metal–Organic Frameworks

2016 ◽  
Vol 12 (10) ◽  
pp. 5215-5225 ◽  
Author(s):  
Damien E. Coupry ◽  
Matthew A. Addicoat ◽  
Thomas Heine
Keyword(s):  
Force Field ◽  
Metal Organic Frameworks ◽  
Universal Force Field ◽  
Metal Organic

Orthogonality in main group compounds: a direct one-step synthesis of air- and moisture-stable cyclophosphazanes by mechanochemistry

2018 ◽  
Vol 54 (50) ◽  
pp. 6800-6803 ◽  
Author(s):  
Ying Sim ◽  
Davin Tan ◽  
Rakesh Ganguly ◽  
Yongxin Li ◽  
Felipe García
Keyword(s):  
Environmentally Friendly ◽  
Main Group ◽  
Solvent Free ◽  
Main Group Compounds ◽  
One Step

Mechanochemistry has been established to be an environmentally-friendly way of conducting reactions in a solvent-free manner.

A Universal Force Field for Materials, Periodic GFN-FF: Implementation and Examination

2021 ◽  
Author(s):  
Julian D. Gale ◽  
Luc M. LeBlanc ◽  
Peter R. Spackman ◽  
Alessandro Silvestri ◽  
Paolo Raiteri
Keyword(s):  
Force Field ◽  
Universal Force Field

scholarly journals Breaking Carbon–Fluorine Bonds with Main Group Nucleophiles

Synlett ◽  
2019 ◽  
Vol 30 (20) ◽  
pp. 2233-2246 ◽  
Author(s):  
Greg Coates ◽  
Feriel Rekhroukh ◽  
Mark R. Crimmin
Keyword(s):  
Main Group ◽  
Main Group Compounds ◽  
Low Valent

In this Account we describe a series of new reactions that we, and others, have reported that involve the transformation of C–F bonds into C–Mg, C–Al, C–Si, C–Fe and C–Zn bonds. We focus on the use of highly reactive main group nucleophiles and discuss aspects of reaction scope, selectivity and mechanism.1 Introduction1.1 The Fluorocarbon Industry and Sustainability1.2 Production of Fluorocarbons1.3 Properties of Fluorocarbons1.4 Our Work2 Results and Discussion2.1 Low-Valent Main Group Compounds2.1.1 Reactions with Fluoroarenes2.1.2 Reactions with Fluoroalkanes2.1.3 Reactions with Fluoroalkenes2.2 Main Group Nucleophiles (M1–M2)2.2.1 Reactions of M1–M2 Nucleophiles with Fluoroarenes2.2.2 Reactions of M1–M2 Nucleophiles with Fluoroalkanes2.2.3 Reactions of M1–M2 Nucleophiles with Fluoroalkenes3 Summary and Perspective

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