Maciej Haranczyk
Maciej Haranczyk
IMDEA Materials
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Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials
TF Willems, CH Rycroft, M Kazi, JC Meza, M Haranczyk
Microporous and Mesoporous Materials 149 (1), 134-141, 2012
Computation-ready, experimental metal–organic frameworks: A tool to enable high-throughput screening of nanoporous crystals
YG Chung, J Camp, M Haranczyk, BJ Sikora, W Bury, V Krungleviciute, ...
Chemistry of Materials 26 (21), 6185-6192, 2014
In silico screening of carbon-capture materials
LC Lin, AH Berger, RL Martin, J Kim, JA Swisher, K Jariwala, CH Rycroft, ...
Nature materials 11 (7), 633-641, 2012
Advances, updates, and analytics for the computation-ready, experimental metal–organic framework database: CoRE MOF 2019
YG Chung, E Haldoupis, BJ Bucior, M Haranczyk, S Lee, H Zhang, ...
Journal of Chemical & Engineering Data 64 (12), 5985-5998, 2019
Metal–organic framework with optimally selective xenon adsorption and separation
D Banerjee, CM Simon, AM Plonka, RK Motkuri, J Liu, X Chen, B Smit, ...
Nature Communications 7 (1), 1-7, 2016
Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks
D Feng, K Wang, Z Wei, YP Chen, CM Simon, RK Arvapally, RL Martin, ...
Nature communications 5 (1), 5723, 2014
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
Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation …
SCL Kamerlin, M Haranczyk, A Warshel
The journal of physical chemistry B 113 (5), 1253-1272, 2009
pyIAST: Ideal adsorbed solution theory (IAST) Python package
CM Simon, B Smit, M Haranczyk
Computer Physics Communications 200, 364-380, 2016
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
On the flexibility of metal–organic frameworks
L Sarkisov, RL Martin, M Haranczyk, B Smit
Journal of the American Chemical Society 136 (6), 2228-2231, 2014
Addressing challenges of identifying geometrically diverse sets of crystalline porous materials
RL Martin, B Smit, M Haranczyk
Journal of chemical information and modeling 52 (2), 308-318, 2012
Evaluating different classes of porous materials for carbon capture
JM Huck, LC Lin, AH Berger, MN Shahrak, RL Martin, AS Bhown, ...
Energy & Environmental Science 7 (12), 4132-4146, 2014
An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage
MD Allendorf, Z Hulvey, T Gennett, A Ahmed, T Autrey, J Camp, ES Cho, ...
Energy & Environmental Science 11 (10), 2784-2812, 2018
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
Xenon gas separation and storage using metal-organic frameworks
D Banerjee, CM Simon, SK Elsaidi, M Haranczyk, PK Thallapally
Chem 4 (3), 466-494, 2018
Accurate characterization of the pore volume in microporous crystalline materials
D Ongari, PG Boyd, S Barthel, M Witman, M Haranczyk, B Smit
Langmuir 33 (51), 14529-14538, 2017
Materials genome in action: identifying the performance limits of physical hydrogen storage
AW Thornton, CM Simon, J Kim, O Kwon, KS Deeg, K Konstas, SJ Pas, ...
Chemistry of Materials 29 (7), 2844-2854, 2017
Capturing chemical intuition in synthesis of metal-organic frameworks
SM Moosavi, A Chidambaram, L Talirz, M Haranczyk, KC Stylianou, ...
Nature communications 10 (1), 539, 2019
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
D Broberg, B Medasani, NER Zimmermann, G Yu, A Canning, ...
Computer Physics Communications 226, 165-179, 2018
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