scholarly journals Probing Potential Energy Surface Exploration Strategies for Complex Systems

2015 ◽  
Vol 11 (4) ◽  
pp. 1970-1977 ◽  
Author(s):  
Gawonou Kokou N’Tsouaglo ◽  
Laurent Karim Béland ◽  
Jean-François Joly ◽  
Peter Brommer ◽  
Normand Mousseau ◽  
...  
Keyword(s):  
Potential Energy ◽  
Complex Systems ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Surface Exploration

Reaction mechanism studies made simple using simulated annealing. Potential energy surface exploration

2002 ◽  
Vol 588 (1-3) ◽  
pp. 71-78 ◽  
Author(s):  
Didier Siri ◽  
Anouk Gaudel-Siri ◽  
Jean-Marc Pons ◽  
Daniel Liotard ◽  
Michel Rajzmann
Keyword(s):  
Simulated Annealing ◽  
Reaction Mechanism ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Surface Exploration

LASP: Fast global potential energy surface exploration

2019 ◽  
Vol 9 (6) ◽  
Author(s):  
Si‐Da Huang ◽  
Cheng Shang ◽  
Pei‐Lin Kang ◽  
Xiao‐Jie Zhang ◽  
Zhi‐Pan Liu
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Surface Exploration

Unique QM/MM potential energy surface exploration using microiterations

2011 ◽  
Vol 111 (13) ◽  
pp. 3339-3346 ◽  
Author(s):  
Federico Melaccio ◽  
Massimo Olivucci ◽  
Roland Lindh ◽  
Nicolas Ferré
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Surface Exploration

SINGLET METHYLENE AND HALOCARBENES INSERTIONS INTO POLAR N–H BONDS OF AMINES

2009 ◽  
Vol 08 (06) ◽  
pp. 1143-1153 ◽  
Author(s):  
K. RAMASAMI ◽  
M. RAMALINGAM ◽  
P. VENUVANALINGAM
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Barrier Height ◽  
Energy Surface ◽  
Basis Set ◽  
Proton Shift ◽  
Surface Exploration ◽  
Charge Analysis ◽  
Step Mechanism ◽  
Singlet Methylene

The insertion of singlet 1CH2 , 1CHF , and 1CF2 into polar N–H bonds of RNH2 ( R = –CH3, –C2H5, –C3H7 or –CH(CH3)2 ) has been investigated at HF, MP2, and DFT levels using 6-31g (d, p) basis set. The insertions proceed via a two-step mechanism. The potential energy surface exploration identifies an ylide formation followed by the 1,2-proton shift concertedly giving the secondary amine. The barrier height varies with the type of carbene and amine. HOMO of amines and LUMO of carbenes control the initial interactions and it is confirmed by NBO charge analysis.

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