The goal of the Goddard and MSC research has been and continues to be

• developing methods sufficiently accurate that the need for experimental validation can be severely restricted to the predicted best systems and
• sufficiently efficient that they can be applied to realistic models of systems with millions of atoms (now often referred to as materials genomics).

This required improving new QM methods (X3LYP cited 934 times), particularly for nonbond or van der Waals interactions (XYGJ-OS) and for predicting band gaps (B3PW) and new methods for FF both generic (DREIDING for nonmetallic cited 6718 times and UFF for the whole periodic table cited 9699 times)and reactive FF that match QM for chemical reactions of large scale reactive systems up to millions of atoms (ReaxFF cited 5159 times and the new RexPoN). These descriptions use hierarchical approaches (multiscale, multiparadigm) to couple between the electronic states of QM and molecular dynamics of macroscale reactive systems, enabling first-principles based accuracy of realistic systems (millions of atoms, nanosecond time scales).

Based on talks given at symposia at Caltech (March 22, 2014), Hong Kong University (November 7, 2014) and at Dalian Institute of Chemical Physics, (April 27, 2016), Springer in 2021 issued volume 284 of the Springer Series in Materials science that contained about 40 chapters by current and former collaborators, graduate students, and postdocs plus 29 chapters written by Goddard (in January 2018) summarizing his view of their accomplishments in various areas of methods, surfaces and interfaces, catalysis, polymers, biosystems, and pharma. These chapters can be downloaded without charge.