Opendata, web and dolomites


The Materials Genome in Action

Total Cost €


EC-Contrib. €






Project "MaGic" data sheet

The following table provides information about the project.


Organization address
address: BATIMENT CE 3316 STATION 1
postcode: 1015

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Switzerland [CH]
 Total cost 2˙486˙720 €
 EC max contribution 2˙486˙720 € (100%)
 Programme 1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC))
 Code Call ERC-2014-ADG
 Funding Scheme ERC-ADG
 Starting year 2015
 Duration (year-month-day) from 2015-11-01   to  2020-10-31


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 


 Project objective

It is now possible to make an enormous spectrum of different, novel nanoporous materials simply by changing the building blocks in the synthesis of Metal Organic Frameworks (MOF) or related materials. This unique chemical tunability allows us to tailor-make materials that are optimal for a given application. The promise of finding just the right material seems remote however: because of practical limitations we can only ever synthesize, characterize, and test a tiny fraction of all possible materials. To take full advantage of this development, therefore, we need to develop alternative techniques, collectively referred to as Materials Genomics, to rapidly screen large numbers of materials and obtain fundamental insights into the chemical nature of the ideal material for a given application. The PI will tackle the challenge and promise posed by this unprecedented chemical tunability through the development of a multi-scale computational approach, which aims to reliably predict the performance of novel materials before synthesis. We will develop methodologies to generate libraries of representative sets of synthesizable hypothetical materials and perform large-scale screening of these libraries. These studies should give us fundamental insights into the common molecular features of the top-performing materials. The methods developed will be combined into an open access infrastructure in which our hypothetical materials are publicly accessible for data mining and big-data analysis. The project is organized in three Work Packages, each centered around finding better materials for carbon capture: (1) screen materials for gas separations and develop the tools to predict the best materials for carbon capture; (2) gain insights into and develop a computational methodology for screening the mechanical properties of nanoporous materials; (3) achieve an understanding of the amine-CO2 chemistry in diamine-appended MOFs and use this to predict their performance.


year authors and title journal last update
List of publications.
2018 Matthew Witman, Sanliang Ling, Peter Boyd, Senja Barthel, Maciej Haranczyk, Ben Slater, Berend Smit
Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites
published pages: 235-245, ISSN: 2374-7943, DOI: 10.1021/acscentsci.7b00555
ACS Central Science 4/2 2019-07-02
2018 Mai Bui, Claire S. Adjiman, André Bardow, Edward J. Anthony, Andy Boston, Solomon Brown, Paul S. Fennell, Sabine Fuss, Amparo Galindo, Leigh A. Hackett, Jason P. Hallett, Howard J. Herzog, George Jackson, Jasmin Kemper, Samuel Krevor, Geoffrey C. Maitland, Michael Matuszewski, Ian S. Metcalfe, Camille Petit, Graeme Puxty, Jeffrey Reimer, David M. Reiner, Edward S. Rubin, Stuart A. Scott, Nilay Sh
Carbon capture and storage (CCS): the way forward
published pages: 1062-1176, ISSN: 1754-5692, DOI: 10.1039/c7ee02342a
Energy & Environmental Science 11/5 2019-07-02
2017 Peter G. Boyd, Yongjin Lee, Berend Smit
Computational development of the nanoporous materials genome
published pages: 17037, ISSN: 2058-8437, DOI: 10.1038/natrevmats.2017.37
Nature Reviews Materials 2/8 2019-07-02
2018 Senja Barthel, Eugeny V. Alexandrov, Davide M. Proserpio, Berend Smit
Distinguishing Metal–Organic Frameworks
published pages: 1738-1747, ISSN: 1528-7483, DOI: 10.1021/acs.cgd.7b01663
Crystal Growth & Design 18/3 2019-07-02
2017 Gerald Bauer, Daniele Ongari, Xiaoying Xu, Davide Tiana, Berend Smit, Marco Ranocchiari
Metal–Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction
published pages: 18166-18169, ISSN: 0002-7863, DOI: 10.1021/jacs.7b10928
Journal of the American Chemical Society 139/50 2019-07-02
2017 Daniele Ongari, Davide Tiana, Samuel J. Stoneburner, Laura Gagliardi, Berend Smit
Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks
published pages: 15135-15144, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.7b02302
The Journal of Physical Chemistry C 121/28 2019-07-02
2017 Daniele Ongari, Peter G. Boyd, Senja Barthel, Matthew Witman, Maciej Haranczyk, Berend Smit
Accurate Characterization of the Pore Volume in Microporous Crystalline Materials
published pages: 14529-14538, ISSN: 0743-7463, DOI: 10.1021/acs.langmuir.7b01682
Langmuir 33/51 2019-07-02
2017 Yongjin Lee, Senja D. Barthel, Paweł Dłotko, S. Mohamad Moosavi, Kathryn Hess, Berend Smit
Quantifying similarity of pore-geometry in nanoporous materials
published pages: 15396, ISSN: 2041-1723, DOI: 10.1038/ncomms15396
Nature Communications 8 2019-07-02
2017 Bess Vlaisavljevich, Johanna Huck, Zeric Hulvey, Kyuho Lee, Jarad A. Mason, Jeffrey B. Neaton, Jeffrey R. Long, Craig M. Brown, Dario Alfè, Angelos Michaelides, Berend Smit
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M 2 (dobdc) Metal–Organic Frameworks
published pages: 4139-4151, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.7b00076
The Journal of Physical Chemistry A 121/21 2019-07-02
2018 Andrzej GÅ‚adysiak, Tu N. Nguyen, Samantha L. Anderson, Peter G. Boyd, Robert G. Palgrave, John Bacsa, Berend Smit, Matthew J. Rosseinsky, Kyriakos C. Stylianou
Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal–Organic Frameworks
published pages: 1888-1900, ISSN: 0020-1669, DOI: 10.1021/acs.inorgchem.7b02761
Inorganic Chemistry 57/4 2019-04-16
2018 Tu N. Nguyen, Stavroula Kampouri, Bardiya Valizadeh, Wen Luo, Daniele Ongari, Ophélie Marie Planes, Andreas Züttel, Berend Smit, Kyriakos C. Stylianou
Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts
published pages: 30035-30039, ISSN: 1944-8244, DOI: 10.1021/acsami.8b10010
ACS Applied Materials & Interfaces 10/36 2019-04-16
2018 Rocío Mercado, Rueih-Sheng Fu, Aliaksandr V. Yakutovich, Leopold Talirz, Maciej Haranczyk, Berend Smit
In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications
published pages: 5069-5086, ISSN: 0897-4756, DOI: 10.1021/acs.chemmater.8b01425
Chemistry of Materials 30/15 2019-04-16
2018 Seyed Mohamad Moosavi, Peter G. Boyd, Lev Sarkisov, Berend Smit
Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids
published pages: 832-839, ISSN: 2374-7943, DOI: 10.1021/acscentsci.8b00157
ACS Central Science 4/7 2019-04-16
2018 Andrzej GÅ‚adysiak, Kathryn S. Deeg, Iurii Dovgaliuk, Arunraj Chidambaram, Kaili Ordiz, Peter G. Boyd, Seyed Mohamad Moosavi, Daniele Ongari, Jorge A. R. Navarro, Berend Smit, Kyriakos C. Stylianou
Biporous Metal–Organic Framework with Tunable CO 2 /CH 4 Separation Performance Facilitated by Intrinsic Flexibility
published pages: , ISSN: 1944-8244, DOI: 10.1021/acsami.8b13362
ACS Applied Materials & Interfaces 2019-04-16
2018 Yongjin Lee, Senja D. Barthel, Paweł Dłotko, Seyed Mohamad Moosavi, Kathryn Hess, Berend Smit
High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites
published pages: 4427-4437, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00253
Journal of Chemical Theory and Computation 14/8 2019-04-16
2018 Efrem Braun, Yongjin Lee, Seyed Mohamad Moosavi, Senja Barthel, Rocio Mercado, Igor A. Baburin, Davide M. Proserpio, Berend Smit
Generating carbon schwarzites via zeolite-templating
published pages: E8116-E8124, ISSN: 0027-8424, DOI: 10.1073/pnas.1805062115
Proceedings of the National Academy of Sciences 115/35 2019-04-16
2018 Stavroula Kampouri, Tu N. Nguyen, Christopher P. Ireland, Bardiya Valizadeh, Fatmah Mish Ebrahim, Gloria Capano, Daniele Ongari, Amber Mace, Nestor Guijarro, Kevin Sivula, Andrzej Sienkiewicz, László Forró, Berend Smit, Kyriakos C. Stylianou
Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles
published pages: 2476-2481, ISSN: 2050-7488, DOI: 10.1039/C7TA10225A
Journal of Materials Chemistry A 6/6 2019-04-14

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