Varinia Bernales
Affiliations: | University of Minnesota, Twin Cities, Minneapolis, MN |
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| Oktawiec J, Jiang HZH, Vitillo JG, et al. (2020) Negative cooperativity upon hydrogen bond-stabilized O adsorption in a redox-active metal-organic framework. Nature Communications. 11: 3087 |
| Newcomb K, Bernales V, Tiwari SP, et al. (2020) The role of cations in uranyl nanocluster association: a molecular dynamics study. Physical Chemistry Chemical Physics : Pccp |
| Moore JT, Chatterjee S, Tarrago M, et al. (2019) Enhanced Fe-Centered Redox Flexibility in Fe-Ti Heterobimetallic Complexes. Inorganic Chemistry |
| Sharma P, Bernales V, Truhlar DG, et al. (2018) Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory. The Journal of Physical Chemistry Letters |
| Bernales V, Froese RD. (2018) Rhodium catalyzed hydroformylation of olefins. Journal of Computational Chemistry |
| Pham HQ, Bernales V, Gagliardi L. (2018) Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems? Journal of Chemical Theory and Computation |
| Yang D, Ortuño MA, Bernales V, et al. (2018) Structure and dynamics of Zr6O8 metal-organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction. Journal of the American Chemical Society |
| Bernales V, Ortuño MA, Truhlar DG, et al. (2018) Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis. Acs Central Science. 4: 5-19 |
| Simons MC, Ortuño MA, Bernales V, et al. (2018) C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level Acs Catalysis. 8: 2864-2869 |
| Pellizzeri S, Barona M, Bernales V, et al. (2018) Catalytic descriptors and electronic properties of single-site catalysts for ethene dimerization to 1-butene Catalysis Today. 312: 149-157 |