Using swarm intelligence for finding transition states and reaction paths

2011 ◽  
Vol 135 (10) ◽  
pp. 104117 ◽  
Author(s):  
René Fournier ◽  
Satya Bulusu ◽  
Stephen Chen ◽  
Jamie Tung
Keyword(s):  
Swarm Intelligence ◽  
Transition States ◽  
Reaction Paths

Calculated Energies , Reaction Paths and Transition States of C - H Bond Cleavage in the Aromatic Molecules

2013 ◽  
Vol 8 (4) ◽  
pp. 213-224 ◽  
Author(s):  
Muthana Shanshal ◽  
Mustafa M. Muala ◽  
Muntadhar A. Alyassiri
Keyword(s):  
Bond Cleavage ◽  
Transition States ◽  
Reaction Paths ◽  
Aromatic Molecules

scholarly journals Theoretical Study of the Pyrolysis of Methyltrichlorosilane in the Gas Phase. 2. Reaction Paths and Transition States

2007 ◽  
Vol 111 (8) ◽  
pp. 1475-1486 ◽  
Author(s):  
Yingbin Ge ◽  
Mark S. Gordon ◽  
Francine Battaglia ◽  
Rodney O. Fox
Keyword(s):  
Gas Phase ◽  
Theoretical Study ◽  
Transition States ◽  
Phase 2 ◽  
Reaction Paths

scholarly journals Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules

2016 ◽  
Vol 7 (2) ◽  
pp. 166-175 ◽  
Author(s):  
Muthana Abduljabbar Shanshal ◽  
Muntadhar Abdulbary Al-Yassiri ◽  
Qhatan Adnan Yusof
Keyword(s):  
Bond Cleavage ◽  
Transition States ◽  
Reaction Paths

scholarly journals Quantitative study of the pyrolysis of levoglucosan to generate small molecular gases

RSC Advances ◽  
2019 ◽  
Vol 9 (33) ◽  
pp. 18791-18802 ◽  
Author(s):  
Shuai Guo ◽  
Honglin Liang ◽  
Deyong Che ◽  
Hongpeng Liu ◽  
Baizhong Sun
Keyword(s):  
Quantitative Study ◽  
Transition States ◽  
Reaction Paths ◽  
Molecular Gases

In this paper, we studied 23 possible reaction paths for levoglucosan pyrolysis to generate small molecular gases and 51 compounds (including reactants, intermediates, and products), and quantified the 47 transition states involved in the pathway.

Frontier orbitals and transition states in the oxidation and degradation ofl-ascorbic acid: a DFT study

2015 ◽  
Vol 13 (13) ◽  
pp. 4002-4015 ◽  
Author(s):  
Shinichi Yamabe ◽  
Noriko Tsuchida ◽  
Shoko Yamazaki ◽  
Shigeyoshi Sakaki
Keyword(s):  
Ascorbic Acid ◽  
Dft Calculations ◽  
Hydroxyl Radicals ◽  
Water Clusters ◽  
Transition States ◽  
Dft Study ◽  
Reaction Paths ◽  
Frontier Orbitals

DFT calculations were carried out to investigate reaction paths ofl-ascorbic acid, hydroxyl radicals and water clusters up to threonic, oxalic, xylonic and lyxonic acids.

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