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The Materials Genome in Action

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Publications

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites

Author(s): Matthew Witman, Sanliang Ling, Peter Boyd, Senja Barthel, Maciej Haranczyk, Ben Slater, Berend Smit
Published in: ACS Central Science, Issue 4/2, 2018, Page(s) 235-245, ISSN 2374-7943
DOI: 10.1021/acscentsci.7b00555

Quantifying similarity of pore-geometry in nanoporous materials

Author(s): Yongjin Lee, Senja D. Barthel, Paweł Dłotko, S. Mohamad Moosavi, Kathryn Hess, Berend Smit
Published in: Nature Communications, Issue 8, 2017, Page(s) 15396, ISSN 2041-1723
DOI: 10.1038/ncomms15396

Performance of van der Waals Corrected Functionals for Guest Adsorption in the M 2 (dobdc) Metal–Organic Frameworks

Author(s): 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
Published in: The Journal of Physical Chemistry A, Issue 121/21, 2017, Page(s) 4139-4151, ISSN 1089-5639
DOI: 10.1021/acs.jpca.7b00076

Metal–Organic Frameworks Invert Molecular Reactivity: Lewis Acidic Phosphonium Zwitterions Catalyze the Aldol-Tishchenko Reaction

Author(s): Gerald Bauer, Daniele Ongari, Xiaoying Xu, Davide Tiana, Berend Smit, Marco Ranocchiari
Published in: Journal of the American Chemical Society, Issue 139/50, 2017, Page(s) 18166-18169, ISSN 0002-7863
DOI: 10.1021/jacs.7b10928

Origin of the Strong Interaction between Polar Molecules and Copper(II) Paddle-Wheels in Metal Organic Frameworks

Author(s): Daniele Ongari, Davide Tiana, Samuel J. Stoneburner, Laura Gagliardi, Berend Smit
Published in: The Journal of Physical Chemistry C, Issue 121/28, 2017, Page(s) 15135-15144, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.7b02302

Computational development of the nanoporous materials genome

Author(s): Peter G. Boyd, Yongjin Lee, Berend Smit
Published in: Nature Reviews Materials, Issue 2/8, 2017, Page(s) 17037, ISSN 2058-8437
DOI: 10.1038/natrevmats.2017.37

Carbon capture and storage (CCS): the way forward

Author(s): 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
Published in: Energy & Environmental Science, Issue 11/5, 2018, Page(s) 1062-1176, ISSN 1754-5692
DOI: 10.1039/c7ee02342a

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Author(s): Daniele Ongari, Peter G. Boyd, Senja Barthel, Matthew Witman, Maciej Haranczyk, Berend Smit
Published in: Langmuir, Issue 33/51, 2017, Page(s) 14529-14538, ISSN 0743-7463
DOI: 10.1021/acs.langmuir.7b01682

Distinguishing Metal–Organic Frameworks

Author(s): Senja Barthel, Eugeny V. Alexandrov, Davide M. Proserpio, Berend Smit
Published in: Crystal Growth & Design, Issue 18/3, 2018, Page(s) 1738-1747, ISSN 1528-7483
DOI: 10.1021/acs.cgd.7b01663

Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal–Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts

Author(s): Tu N. Nguyen, Stavroula Kampouri, Bardiya Valizadeh, Wen Luo, Daniele Ongari, Ophélie Marie Planes, Andreas Züttel, Berend Smit, Kyriakos C. Stylianou
Published in: ACS Applied Materials & Interfaces, Issue 10/36, 2018, Page(s) 30035-30039, ISSN 1944-8244
DOI: 10.1021/acsami.8b10010

Generating carbon schwarzites via zeolite-templating

Author(s): Efrem Braun, Yongjin Lee, Seyed Mohamad Moosavi, Senja Barthel, Rocio Mercado, Igor A. Baburin, Davide M. Proserpio, Berend Smit
Published in: Proceedings of the National Academy of Sciences, Issue 115/35, 2018, Page(s) E8116-E8124, ISSN 0027-8424
DOI: 10.1073/pnas.1805062115

High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites

Author(s): Yongjin Lee, Senja D. Barthel, Paweł Dłotko, Seyed Mohamad Moosavi, Kathryn Hess, Berend Smit
Published in: Journal of Chemical Theory and Computation, Issue 14/8, 2018, Page(s) 4427-4437, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b00253

Biporous Metal–Organic Framework with Tunable CO 2 /CH 4 Separation Performance Facilitated by Intrinsic Flexibility

Author(s): Andrzej Gładysiak, 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
Published in: ACS Applied Materials & Interfaces, 2018, ISSN 1944-8244
DOI: 10.1021/acsami.8b13362

Improving the Mechanical Stability of Metal–Organic Frameworks Using Chemical Caryatids

Author(s): Seyed Mohamad Moosavi, Peter G. Boyd, Lev Sarkisov, Berend Smit
Published in: ACS Central Science, Issue 4/7, 2018, Page(s) 832-839, ISSN 2374-7943
DOI: 10.1021/acscentsci.8b00157

In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications

Author(s): Rocío Mercado, Rueih-Sheng Fu, Aliaksandr V. Yakutovich, Leopold Talirz, Maciej Haranczyk, Berend Smit
Published in: Chemistry of Materials, Issue 30/15, 2018, Page(s) 5069-5086, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.8b01425

Shedding Light on the Protonation States and Location of Protonated N Atoms of Adenine in Metal–Organic Frameworks

Author(s): Andrzej Gładysiak, Tu N. Nguyen, Samantha L. Anderson, Peter G. Boyd, Robert G. Palgrave, John Bacsa, Berend Smit, Matthew J. Rosseinsky, Kyriakos C. Stylianou
Published in: Inorganic Chemistry, Issue 57/4, 2018, Page(s) 1888-1900, ISSN 0020-1669
DOI: 10.1021/acs.inorgchem.7b02761

Photocatalytic hydrogen generation from a visible-light responsive metal–organic framework system: the impact of nickel phosphide nanoparticles

Author(s): 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
Published in: Journal of Materials Chemistry A, Issue 6/6, 2018, Page(s) 2476-2481, ISSN 2050-7488
DOI: 10.1039/C7TA10225A

Carbon Capture and Storage: introductory lecture

Author(s): Berend Smit
Published in: Faraday Discuss., Issue 192, 2016, Page(s) 9-25, ISSN 1359-6640
DOI: 10.1039/C6FD00148C

In silico design and screening of hypothetical MOF-74 analogs and their experimental synthesis

Author(s): Matthew Witman, Sanliang Ling, Samantha Anderson, Lianheng Tong, Kyriakos C. Stylianou, Ben Slater, Berend Smit, Maciej Haranczyk
Published in: Chem. Sci., Issue 7/9, 2016, Page(s) 6263-6272, ISSN 2041-6520
DOI: 10.1039/C6SC01477A

Rational Design of a Low-Cost, High-Performance Metal–Organic Framework for Hydrogen Storage and Carbon Capture

Author(s): Matthew Witman, Sanliang Ling, Andrzej Gladysiak, Kyriakos C. Stylianou, Berend Smit, Ben Slater, Maciej Haranczyk
Published in: The Journal of Physical Chemistry C, Issue 121/2, 2017, Page(s) 1171-1181, ISSN 1932-7447
DOI: 10.1021/acs.jpcc.6b10363

Mixed-linker UiO-66: structure–property relationships revealed by a combination of high-resolution powder X-ray diffraction and density functional theory calculations

Author(s): Marco Taddei, Davide Tiana, Nicola Casati, Jeroen A. van Bokhoven, Berend Smit, Marco Ranocchiari
Published in: Phys. Chem. Chem. Phys., Issue 19/2, 2017, Page(s) 1551-1559, ISSN 1463-9076
DOI: 10.1039/C6CP07801J

Statistical mechanical model of gas adsorption in porous crystals with dynamic moieties

Author(s): Cory M. Simon, Efrem Braun, Carlo Carraro, Berend Smit
Published in: Proceedings of the National Academy of Sciences, Issue 114/3, 2017, Page(s) E287-E296, ISSN 0027-8424
DOI: 10.1073/pnas.1613874114

Force-Field Prediction of Materials Properties in Metal-Organic Frameworks

Author(s): Peter G. Boyd, Seyed Mohamad Moosavi, Matthew Witman, Berend Smit
Published in: The Journal of Physical Chemistry Letters, Issue 8/2, 2017, Page(s) 357-363, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.6b02532

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

Author(s): Aaron W. Thornton, Cory M. Simon, Jihan Kim, Ohmin Kwon, Kathryn S. Deeg, Kristina Konstas, Steven J. Pas, Matthew R. Hill, David A. Winkler, Maciej Haranczyk, Berend Smit
Published in: Chemistry of Materials, Issue 29/7, 2017, Page(s) 2844-2854, ISSN 0897-4756
DOI: 10.1021/acs.chemmater.6b04933

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Author(s): Matthew Witman, Sanliang Ling, Sudi Jawahery, Peter G. Boyd, Maciej Haranczyk, Ben Slater, Berend Smit
Published in: Journal of the American Chemical Society, Issue 139/15, 2017, Page(s) 5547-5557, ISSN 0002-7863
DOI: 10.1021/jacs.7b01688

Adsorbate-induced lattice deformation in IRMOF-74 series

Author(s): Sudi Jawahery, Cory M. Simon, Efrem Braun, Matthew Witman, Davide Tiana, Bess Vlaisavljevich, Berend Smit
Published in: Nature Communications, Issue 8, 2017, Page(s) 13945, ISSN 2041-1723
DOI: 10.1038/ncomms13945

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Author(s): Yifei Michelle Liu, Berend Smit
Published in: ACS Catalysis, 2017, Page(s) 3940-3948, ISSN 2155-5435
DOI: 10.1021/acscatal.7b00712

Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor

Author(s): Samantha L. Anderson, Peter G. Boyd, Andrzej Gładysiak, Tu N. Nguyen, Robert G. Palgrave, Dominik Kubicki, Lyndon Emsley, Darren Bradshaw, Matthew J. Rosseinsky, Berend Smit, Kyriakos C. Stylianou
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
DOI: 10.1038/s41467-019-09486-2

Formation pathways of metal–organic frameworks proceeding through partial dissolution of the metastable phase

Author(s): Samantha L. Anderson, Andrzej Gładysiak, Peter G. Boyd, Christopher P. Ireland, Pascal Miéville, Davide Tiana, Bess Vlaisavljevich, Pascal Schouwink, Wouter van Beek, Kevin J. Gagnon, Berend Smit, Kyriakos C. Stylianou
Published in: CrystEngComm, Issue 19/25, 2017, Page(s) 3407-3413, ISSN 1466-8033
DOI: 10.1039/c7ce00589j

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Author(s): Kevin Maik Jablonka, Daniele Ongari, Berend Smit
Published in: Journal of Chemical Theory and Computation, Issue 15/10, 2019, Page(s) 5635-5641, ISSN 1549-9618
DOI: 10.1021/acs.jctc.9b00586

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Author(s): Kathryn S. Deeg, Daiane Damasceno Borges, Daniele Ongari, Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, Berend Smit
Published in: ACS Applied Materials & Interfaces, Issue 12/19, 2020, Page(s) 21559-21568, ISSN 1944-8244
DOI: 10.1021/acsami.0c01659

Metal Substitution as the Method of Modifying Electronic Structure of Metal–Organic Frameworks

Author(s): Maria A. Syzgantseva, Christopher Patrick Ireland, Fatmah Mish Ebrahim, Berend Smit, Olga A. Syzgantseva
Published in: Journal of the American Chemical Society, Issue 141/15, 2019, Page(s) 6271-6278, ISSN 0002-7863
DOI: 10.1021/jacs.8b13667

Pushing the limit of Cs incorporation into FAPbBr 3 perovskite to enhance solar cells performances

Author(s): Albertus A. Sutanto, Valentin I. E. Queloz, Inés Garcia-Benito, Kari Laasonen, Berend Smit, Mohammad Khaja Nazeeruddin, Olga A. Syzgantseva, Giulia Grancini
Published in: APL Materials, Issue 7/4, 2019, Page(s) 041110, ISSN 2166-532X
DOI: 10.1063/1.5087246

Sim-to-real transfer reinforcement learning for control of thermal effects of an atmospheric pressure plasma jet

Author(s): Matthew Witman, Dogan Gidon, David B Graves, Berend Smit, Ali Mesbah
Published in: Plasma Sources Science and Technology, Issue 28/9, 2019, Page(s) 095019, ISSN 1361-6595
DOI: 10.1088/1361-6595/ab3c15

Sustainable Hydrogenation of Nitroarenes to Anilines with Highly Active in‐situ Generated Copper Nanoparticles

Author(s): F. Pelin Kinik, Tu N. Nguyen, Mounir Mensi, Christopher P. Ireland, Kyriakos C. Stylianou, Berend Smit
Published in: ChemCatChem, Issue 12/10, 2020, Page(s) 2833-2839, ISSN 1867-3880
DOI: 10.1002/cctc.202000150

Capturing chemical intuition in synthesis of metal-organic frameworks

Author(s): Seyed Mohamad Moosavi, Arunraj Chidambaram, Leopold Talirz, Maciej Haranczyk, Kyriakos C. Stylianou, Berend Smit
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
DOI: 10.1038/s41467-019-08483-9

Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent–Organic Frameworks

Author(s): Daniele Ongari, Aliaksandr V. Yakutovich, Leopold Talirz, Berend Smit
Published in: ACS Central Science, Issue 5/10, 2019, Page(s) 1663-1675, ISSN 2374-7943
DOI: 10.1021/acscentsci.9b00619

DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure

Author(s): Benjamin Meyer, Senja Barthel, Amber Mace, Laurent Vannay, Benoit Guillot, Berend Smit, Clémence Corminboeuf
Published in: The Journal of Physical Chemistry Letters, Issue 10/7, 2019, Page(s) 1482-1488, ISSN 1948-7185
DOI: 10.1021/acs.jpclett.9b00220

Data-driven design of metal–organic frameworks for wet flue gas CO2 capture

Author(s): Peter G. Boyd, Arunraj Chidambaram, Enrique García-Díez, Christopher P. Ireland, Thomas D. Daff, Richard Bounds, Andrzej Gładysiak, Pascal Schouwink, Seyed Mohamad Moosavi, M. Mercedes Maroto-Valer, Jeffrey A. Reimer, Jorge A. R. Navarro, Tom K. Woo, Susana Garcia, Kyriakos C. Stylianou, Berend Smit
Published in: Nature, Issue 576/7786, 2019, Page(s) 253-256, ISSN 0028-0836
DOI: 10.1038/s41586-019-1798-7

Can Metal–Organic Frameworks Be Used for Cannabis Breathalyzers?

Author(s): Daniele Ongari, Yifei Michelle Liu, Berend Smit
Published in: ACS Applied Materials & Interfaces, Issue 11/38, 2019, Page(s) 34777-34786, ISSN 1944-8244
DOI: 10.1021/acsami.9b13357

Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field

Author(s): Amber Mace, Senja Barthel, Berend Smit
Published in: Journal of Chemical Theory and Computation, Issue 15/4, 2019, Page(s) 2127-2141, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b01255

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Author(s): Daniele Ongari, Peter G. Boyd, Ozge Kadioglu, Amber K. Mace, Seda Keskin, Berend Smit
Published in: Journal of Chemical Theory and Computation, Issue 15/1, 2018, Page(s) 382-401, ISSN 1549-9618
DOI: 10.1021/acs.jctc.8b00669