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Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding

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http://pubman.mpdl.mpg.de/cone/persons/resource/persons58671

Kästner,  J.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons59044

Thiel,  S.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons58995

Senn,  H. M.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons59045

Thiel,  W.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Kästner, J., Thiel, S., Senn, H. M., Sherwood, P., & Thiel, W. (2007). Exploiting QM/MM capabilities in geometry optimization: A microiterative approach using electrostatic embedding. Journal of Chemical Theory and Computation, 3, 1064-1072. doi:10.1021/ct600346p.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-9187-F
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