Transition State Structures and Properties of Hydrogen Transfer Reactions of Hydrocarbons: Ab Initio Benchmark Calculations

1995 ◽  
Vol 99 (24) ◽  
pp. 9709-9716 ◽  
Author(s):  
J. A. Litwinowicz ◽  
D. W. Ewing ◽  
S. Jurisevic ◽  
M. J. Manka
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Hydrogen Transfer ◽  
Transfer Reactions ◽  
Structures And Properties ◽  
Hydrogen Transfer Reactions ◽  
Transition State Structures

Radical hydrogen transfer reactions: benchmark calculations on the C2H4…H…C2H4 transition state

1996 ◽  
Vol 249 (5-6) ◽  
pp. 496-500 ◽  
Author(s):  
John D. Watts ◽  
James A. Franz ◽  
Rodney J. Bartlett
Keyword(s):  
Transition State ◽  
Hydrogen Transfer ◽  
Transfer Reactions ◽  
Hydrogen Transfer Reactions

ChemInform Abstract: Hydrogen Transfer Reactions. Part 15. The Transition State in the Dehydrogenation of Dihydroarenes by Quinones.

ChemInform ◽  
1990 ◽  
Vol 21 (21) ◽  
Author(s):  
R. RADTKE ◽  
H. HINTZE ◽  
K. ROESLER ◽  
A. HEESING
Keyword(s):  
Transition State ◽  
Hydrogen Transfer ◽  
Transfer Reactions ◽  
Hydrogen Transfer Reactions

Assessing the performance of ab initio classical valence bond methods for hydrogen transfer reactions

2017 ◽  
Vol 1116 ◽  
pp. 234-241 ◽  
Author(s):  
Itay Karach ◽  
Alina Botvinik ◽  
Donald G. Truhlar ◽  
Wei Wu ◽  
Avital Shurki
Keyword(s):  
Ab Initio ◽  
Hydrogen Transfer ◽  
Valence Bond ◽  
Transfer Reactions ◽  
Hydrogen Transfer Reactions

Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

2001 ◽  
Vol 114 (15) ◽  
pp. 6925-6936 ◽  
Author(s):  
Salomon R. Billeter ◽  
Simon P. Webb ◽  
Tzvetelin Iordanov ◽  
Pratul K. Agarwal ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hydrogen Transfer ◽  
Hybrid Approach ◽  
Quantum Effects ◽  
Transfer Reactions ◽  
Dynamics Simulations ◽  
Nuclear Quantum Effects ◽  
Hydrogen Transfer Reactions

scholarly journals Intramolecular hydrogen transfer reactions catalyzed by pentamethylcyclopentadienyl rhodium and cobalt olefin complexes: Mechanistic studies

Polyhedron ◽  
2016 ◽  
Vol 103 ◽  
pp. 51-57 ◽  
Author(s):  
Andrew D. Bolig ◽  
Thomas W. Lyons ◽  
Darren T. DiSalvo ◽  
Maurice Brookhart
Keyword(s):  
Hydrogen Transfer ◽  
Transfer Reactions ◽  
Mechanistic Studies ◽  
Intramolecular Hydrogen ◽  
Hydrogen Transfer Reactions
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