Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)

Project: Research project

Project Details


Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment
Effective start/end date9/1/128/31/17

Research Output

  • 44 Article
  • 2 Review article
  • 1 Conference contribution

Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes

Verma, P., Varga, Z., Klein, J. E. M. N., Cramer, C., Que, L. & Truhlar, D. G., Jan 1 2017, In : Physical Chemistry Chemical Physics. 19, 20, p. 13049-13069 21 p.

Research output: Contribution to journalArticle

  • 45 Scopus citations
  • 23 Scopus citations

    Catechol-Ligated Transition Metals: A Quantum Chemical Study on a Promising System for Gas Separation

    Stoneburner, S. J., Livermore, V., McGreal, M. E., Yu, D., Vogiatzis, K. D., Snurr, R. Q. & Gagliardi, L., May 18 2017, In : Journal of Physical Chemistry C. 121, 19, p. 10463-10469 7 p.

    Research output: Contribution to journalArticle

  • 12 Scopus citations