Research output per year
Research output per year
Project Details
Description
Predictive Hierarchical Modeling of Chemical Separations and Transformations in Functional Nanoporous Materials: Synergy of Electronic Structure Theory, Molecular Simulations, Machine Learning, and Experiment
| Acronym | NMGC |
|---|---|
| Status | Finished |
| Effective start/end date | 9/1/12 → 8/31/17 |
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Explore the research topics touched on by this project. These labels are generated based on the underlying awards/grants. Together they form a unique fingerprint.
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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., 2017, In: Physical Chemistry Chemical Physics. 19, 20, p. 13049-13069 21 p.Research output: Contribution to journal › Article › peer-review
94 Scopus citations -
Can Kohn-Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?
Verma, P. & Truhlar, D. G., 2017, In: Physical Chemistry Chemical Physics. 19, 20, p. 12898-12912 15 p.Research output: Contribution to journal › Article › peer-review
42 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 journal › Article › peer-review
18 Scopus citations