Articles with public access mandates - Rocío MercadoLearn more
Available somewhere: 12
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), 56, 2020
Mandates: European Commission
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
Mandates: US Department of Energy
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
Mandates: US Department of Energy, Research Council of Norway
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
Mandates: US Department of Energy, National Natural Science Foundation of China
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
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
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
Mandates: US National Science Foundation, US Department of Energy, Swiss National …
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, ...
The Journal of Physical Chemistry C 120 (23), 12590-12604, 2016
Mandates: US National Science Foundation, US Department of Energy
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
Mandates: US Department of Energy, US National Institutes of Health
De Novo Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models
SR Atance, JV Diez, O Engkvist, S Olsson, R Mercado
Journal of chemical information and modeling 62 (20), 4863-4872, 2022
Mandates: Knut and Alice Wallenberg Foundation
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
Mandates: US National Science Foundation, US Department of Energy
Data sharing in chemistry: lessons learned and a case for mandating structured reaction data
R Mercado, SM Kearnes, CW Coley
Journal of Chemical Information and Modeling 63 (14), 4253-4265, 2023
Mandates: US National Science Foundation, US National Institutes of Health
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
Mandates: US Department of Energy
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