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Matem. Mod., 2010, Volume 22, Number 11, Pages 18–28 (Mi mm3037)  

Ab-initio simulation of molecular switch on the base of isomerization reaction

G. N. Shumkina, A. M. Popova, A. Curionib, T. Lainob

a Lomonosov Moscow State University, Faculty of Computational Mathematics and Cybernetics
b IBM Research Division, Zurich Research Laboratory, Ruschlikon, Switzerland

Abstract: 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.

Keywords: ab-initio simulations, quantum molecular dynamics, molecular switches.

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English version:
Mathematical Models and Computer Simulations, 2011, 3:3, 375–381

UDC: 517.958+518.12(075.8)
Received: 08.02.2010

Citation: G. N. Shumkin, A. M. Popov, A. Curioni, T. Laino, “Ab-initio simulation of molecular switch on the base of isomerization reaction”, Matem. Mod., 22:11 (2010), 18–28; Math. Models Comput. Simul., 3:3 (2011), 375–381

Citation in format AMSBIB
\Bibitem{ShuPopCur10}
\by G.~N.~Shumkin, A.~M.~Popov, A.~Curioni, T.~Laino
\paper Ab-initio simulation of molecular switch on the base of isomerization reaction
\jour Matem. Mod.
\yr 2010
\vol 22
\issue 11
\pages 18--28
\mathnet{http://mi.mathnet.ru/mm3037}
\transl
\jour Math. Models Comput. Simul.
\yr 2011
\vol 3
\issue 3
\pages 375--381
\crossref{https://doi.org/10.1134/S2070048211030124}
\scopus{http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-84885637052}


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