Publications

  1. McCann, B. W.; de Silva, Nuwan; Windus, T. L.; Gordon, M. S.; Moyer, B.; Bryantsev, V. S.; Hay, B.P. "Computer-Aided Molecular Design of Bis-phosphine Oxide Lanthanide Extractants"  Inorg. Chem. Article ASAP,  2016,  10.1021/acs.inorgchem.5b02995

  2. McCann, B. W.; Acevedo, O. "Benchmarking Continuum Solvent Models for Keto-Enol Tautomerizations" J. Phys. Chem. A, 2015,  199, 8724-8733   10.1021/acs.jpca.5b04116

  3. McCann, B. W.; Hay, B. “HostDesigner 3.0: Enhancements via Advanced Molecular Building Algorithms. Project 1.4.2, Task 2.” Internal Report to the United Stated Department of Energy Critical Materials Institute. 2014  link

  4. Allen, C.; McCann, B. W.; Acevedo, O. “Ionic Liquid Effects on Nucleophilic Aromatic Substitution Reactions from QM/MM Simulations” J. Phys. Chem. B, 2014,  119, 743–752   doi:10.1021/jp504967r

  5. McCann, B. W.; Acevedo, O. “Pairwise Alternatives to Ewald Summation for Calculating Long-Range Electrostatics in Ionic Liquids” J. Chem. Theory. Comput.,  2013, 9,  944–950   doi:10.1021/ct300961e

  6. McCann, B. W.; Song, H.; Kocer, H. B.; Cerkez, I.; Acevedo, O.; Worley, S. D. “Inter- and Intramolecular Mechanisms for Chlorine Rearrangements in Trimethyl-Substituted N – Chlorohydantoins” J. Phy. Chem. A. 2012, 116, 7245-7252 doi:10.1021/jp304610k