Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, Indiana, United States of America.|Department of Computer Science & Engineering, University of Notre Dame, Notre Dame, Indiana, United States of America.|Department of Computer Science & Engineering, University of Notre Dame, Notre Dame, Indiana, United States of America.|Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, Indiana, United States of America.|Department of Applied and Computational Mathematics & Statistics, University of Notre Dame, Notre Dame, Indiana, United States of America.|Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, Indiana, United States of America.|Department of Applied and Computational Mathematics & Statistics, University of Notre Dame, Notre Dame, Indiana, United States of America.|Department of Computer Science & Engineering, University of Notre Dame, Notre Dame, Indiana, United States of America.|Department of Chemistry & Biochemistry, University of Notre Dame, Notre Dame, Indiana, United States of America.