Rocío Mercado
Rocío Mercado
Postdoc Fellow at AstraZeneca
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The materials genome in action: identifying the performance limits for methane storage
CM Simon, J Kim, DA Gomez-Gualdron, JS Camp, YG Chung, RL Martin, ...
Energy & Environmental Science 8 (4), 1190-1199, 2015
Systematic tuning and multifunctionalization of covalent organic polymers for enhanced carbon capture
Z Xiang, R Mercado, JM Huck, H Wang, Z Guo, W Wang, D Cao, ...
Journal of the American Chemical Society 137 (41), 13301-13307, 2015
What are the best materials to separate a xenon/krypton mixture?
CM Simon, R Mercado, SK Schnell, B Smit, M Haranczyk
Chemistry of Materials 27 (12), 4459-4475, 2015
Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks
R Mercado, B Vlaisavljevich, LC Lin, K Lee, Y Lee, JA Mason, DJ Xiao, ...
Journal of Physical Chemistry C, 2016
Generating carbon schwarzites via zeolite-templating
E Braun, Y Lee, SM Moosavi, S Barthel, R Mercado, IA Baburin, ...
Proceedings of the National Academy of Sciences 115 (35), E8116-E8124, 2018
In silico design of 2D and 3D covalent organic frameworks for methane storage applications
R Mercado, RS Fu, AV Yakutovich, L Talirz, M Haranczyk, B Smit
Chemistry of Materials 30 (15), 5069-5086, 2018
Unexpected Diffusion Anisotropy of Carbon Dioxide in the Metal–Organic Framework Zn2(dobpdc)
AC Forse, MI Gonzalez, RL Siegelman, VJ Witherspoon, S Jawahery, ...
Journal of the American Chemical Society 140 (5), 1663-1673, 2018
Molecular representations in AI-driven drug discovery: a review and practical guide
L David, A Thakkar, R Mercado, O Engkvist
Journal of Cheminformatics 12 (1), 1-22, 2020
Graph Networks for Molecular Design
R Mercado, T Rastemo, E Lindelöf, G Klambauer, O Engkvist, H Chen, ...
ChemRxiv, 2020
Comparative study of deep generative models on chemical space coverage
J Zhang, R Mercado, O Engkvist, H Chen
ChemRxiv, 2020
Combined Nuclear Magnetic Resonance and Molecular Dynamics Study of Methane Adsorption in M2(dobdc) Metal–Organic Frameworks
VJ Witherspoon, R Mercado, E Braun, A Mace, J Bachman, JR Long, ...
The Journal of Physical Chemistry C 123 (19), 12286-12295, 2019
Practical Notes on Building Molecular Graph Generative Models
R Mercado, T Rastemo, E Lindelöf, G Klambauer, O Engkvist, H Chen, ...
Applied AI Letters, 2020
Computer-aided search for materials to store natural gas for vehicles
CM Simon, J Kim, DA Gomez-Gualdron, YG Chung, RL Martin, ...
Front. Young Minds 3 (11.10), 3389, 2015
Computationally-Driven Investigations Towards Better Gas Adsorption Materials
R Mercado
UC Berkeley, 2018
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