Intermolecular Interactions

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Computer simulations require accurate representations of intermolecular interactions. Our most recent research employs neural network potentials to describe the intermolecular interactions and conformational distribution of molecules. In collaboration with the Johnson group at Dalhousie University, we are developing new representations of intermolecular interactions that describe dispersion interactions in matter more realistically.

  1. NTP Tu, N Rezajooei, ER Johnson, CN Rowley, A neural network potential with rigorous treatment of long-range dispersion Digital Discovery, 2023, 2, 718-727, doi https://doi.org/10.1039/D2DD00150K

  2. Walters, E., Mohebifar, M., Johnson, E.R., Rowley, C. N., Evaluating the London Dispersion Coefficients of Protein Force Fields Using the Exchange-Hole Dipole Moment Model, J. Phys. Chem B. 2018, doi: 10.1021/acs.jpcb.8b02814

  3. Mohebifar, M., Johnson, E.R., Rowley, C. N. J. Chem. Theory Comput., 2017, doi: 10.1021/acs.jctc.7b00522