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

Kästner, J.; Thiel, S.; Senn, H. M.; Sherwood, P.; Thiel, W.

doi:10.1021/ct600346p

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

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Kästner, J.
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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Thiel, S.
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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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;

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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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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: https://hdl.handle.net/11858/00-001M-0000-000F-9187-F

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