Strategies for non-uniform sampling of molecular dynamics phase space trajectories of relaxation phenomena. - Matthew P. Kroonblawd; Thomas D. Sewell (Comput. Phys. Commun., 2015)

A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal-crystal interfaces. - Matthew P. Kroonblawd; Nithin Mathew; Shan Jiang; Thomas D. Sewell (Comput. Phys. Commun., 2016)

Task-based Parallel Computation of the Density Matrix in Quantum-based Molecular Dynamics using Graph Partitioning. - Purnima Ghale; Matthew P. Kroonblawd; Sue Mniszewski; Christian F. A. Negre; Robert Pavel; Sergio Pino; Vivek Sardeshmukh; Guangjie Shi; Georg Hahn (SIAM J. Sci. Comput., 2017)