First principles van der Waals Force Field
Using our accurate quantum mechanical calculations, we develop terms to capture the dispersion interactions between molecules and materials interaction with different gases. We have validated the FF with comparisons to the equation of state of each gas or by checking the isotherms for the material and molecules.
Force Field for molecular machines
We have started the development of force fields that can capture the interactions of molecular machines. The idea is similar to the electron force field where by putting an extra damping function for different electronic state we can capture the different postions for the moving molecule
Coarse Grained Force Field:
We have started the development of coarse grained force fields that can capture the relevant interactions at larger time scales (ms versus ps). The idea is to reduce the computer time and resources for MD.
*J. L. Mendoza-Cortes, Dissertation B.Sc., ITESM-UCLA-Caltech, (2010).
*J. L. Mendoza-Cortes, S. S. Han, W. A. Goddard, J. Phys. Chem. A 116, 1621 (2012).
*J. L. Mendoza-Cortes, W. A. Goddard, Furukawa, O. M. Yaghi, J. Phys. Chem. Lett. 18, 2671 (2012).
*J. L. Mendoza-Cortes, Dissertation Ph.D., California Institute of Technology, (2012).