M Malshe

Accurate prediction of higher-level electronic structure energies for large databases using neural networks, Hartree-Fock energies, and small subsets of the database.

R Komanduri, A. Pukrittayakamee, M. Malshe, 2009, The Journal of chemical physics.

Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks.

R Komanduri, M. Malshe, M. Hagan, 2005, The Journal of chemical physics.

Parametrization of analytic interatomic potential functions using neural networks.

R Komanduri, M. Malshe, M. Hagan, 2008, The Journal of chemical physics.

A self-starting method for obtaining analytic potential-energy surfaces from ab initio electronic structure calculations.

R Komanduri, L M Raff, M Hagan, 2009, The journal of physical chemistry. A.