Affiliation: | (1) Department of Computational Science, National University of Singapore, Singapore, 129260;(2) Department of Chemistry and Department of Physics, University of Houston, Houston, TX 77204-5641, USA;(3) Department of Mathematics, University of Houston, Houston, TX 77204-3476, USA;(4) Department of Computer Science, University of Houston, Houston, TX 77204-3475, USA;(5) Department of Chemistry and Ames Lab, Iowa State University, Ames, IA 50011, USA |