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A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d6 Fe(II) Complexes (2011)
Journal Article

The next generation of force fields (FFs), regardless of the accuracy of the potential energy representation, will always have parameters that must be fitted in order to reproduce experimental and/or ab initio data accurately. Single objective metho... Read More about A Multi-Objective Approach to Force Field Optimization: Structures and Spin State Energetics of d6 Fe(II) Complexes.

Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning (2009)
Journal Article

To model liquid water correctly and to reproduce its structural, dynamic and thermodynamic properties warrants models that account accurately for electronic polarisation. We have previously demonstrated that polarisation can be represented by fluctua... Read More about Optimal construction of a fast and accurate polarisable water potential based on multipole moments trained by machine learning.