Geodesic
Ab-initio simulation of molecular switch on the base of isomerization reaction
Matematičeskoe modelirovanie, Tome 22 (2010) no. 11, pp. 18-28

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Ab-initio simulations of molecular switch on the base of STM induced isomerization of naphthalocyanine molecule is presented. Free energy profile and reaction path were analyzed using metadynamics method in the frame of Car-Parrinello Molecular Dynamics (CPMD) code. Simulations were done on IBM Blue Gene/P supercomputer at Moscow State University. Barrier height for reaction along coordination variable is found for hydrogen isomerization reaction. Electronic density evolution in the switching process is analyzed.
Mots-clés : ab-initio simulations
Keywords: quantum molecular dynamics, molecular switches. 
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     author = {G. N. Shumkin and A. M. Popov and A. Curioni and T. Laino},
     title = {Ab-initio simulation of molecular switch on the base of isomerization reaction},
     journal = {Matemati\v{c}eskoe modelirovanie},
     pages = {18--28},
     publisher = {mathdoc},
     volume = {22},
     number = {11},
     year = {2010},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/MM_2010_22_11_a1/}
}
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G. N. Shumkin; A. M. Popov; A. Curioni; T. Laino. Ab-initio simulation of molecular switch on the base of isomerization reaction. Matematičeskoe modelirovanie, Tome 22 (2010) no. 11, pp. 18-28. http://geodesic.mathdoc.fr/item/MM_2010_22_11_a1/