The Materials Genome in Action

Publikacje

Big-Data Science in Porous Materials: Materials Genomics and Machine Learning

Autorzy: Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit
Opublikowane w: Chemical Reviews, Numer 120/16, 2020, Strona(/y) 8066-8129, ISSN 0009-2665
Wydawca: American Chemical Society
DOI: 10.1021/acs.chemrev.0c00004

Using collective knowledge to assign oxidation states of metal cations in metal–organic frameworks

Autorzy: Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit
Opublikowane w: Nature Chemistry, 2021, ISSN 1755-4330
Wydawca: Nature Publishing Group
DOI: 10.1038/s41557-021-00717-y

Pyrene-based metal organic frameworks: from synthesis to applications

Autorzy: F. Pelin Kinik, Andres Ortega-Guerrero, Daniele Ongari, Christopher P. Ireland, Berend Smit
Opublikowane w: Chemical Society Reviews, Numer 50/5, 2021, Strona(/y) 3143-3177, ISSN 0306-0012
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d0cs00424c

Bias free multiobjective active learning for materials design and discovery

Autorzy: Kevin Maik Jablonka, Giriprasad Melpatti Jothiappan, Shefang Wang, Berend Smit, Brian Yoo
Opublikowane w: Nature Communications, Numer 12/1, 2021, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-021-22437-0

From Isolated Porphyrin Ligands to Periodic Al-PMOF: A Comparative Study of the Optical Properties Using DFT/TDDFT

Autorzy: Andres Ortega-Guerrero, Maria Fumanal, Gloria Capano, Berend Smit
Opublikowane w: The Journal of Physical Chemistry C, Numer 124/39, 2020, Strona(/y) 21751-21760, ISSN 1932-7447
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpcc.0c06885

Charge Separation and Charge Carrier Mobility in Photocatalytic Metal‐Organic Frameworks

Autorzy: Maria Fumanal, Andres Ortega‐Guerrero, Kevin Maik Jablonka, Berend Smit, Ivano Tavernelli
Opublikowane w: Advanced Functional Materials, Numer 30/49, 2020, Strona(/y) 2003792, ISSN 1616-301X
Wydawca: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202003792

AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows

Autorzy: Aliaksandr V. Yakutovich, Kristjan Eimre, Ole Schütt, Leopold Talirz, Carl S. Adorf, Casper W. Andersen, Edward Ditler, Dou Du, Daniele Passerone, Berend Smit, Nicola Marzari, Giovanni Pizzi, Carlo A. Pignedoli
Opublikowane w: Computational Materials Science, Numer 188, 2021, Strona(/y) 110165, ISSN 0927-0256
Wydawca: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165

Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

Autorzy: Daniele Ongari, Leopold Talirz, Berend Smit
Opublikowane w: ACS Central Science, Numer 6/11, 2020, Strona(/y) 1890-1900, ISSN 2374-7943
Wydawca: ACS
DOI: 10.1021/acscentsci.0c00988

Materials Cloud, a platform for open computational science

Autorzy: Leopold Talirz, Snehal Kumbhar, Elsa Passaro, Aliaksandr V. Yakutovich, Valeria Granata, Fernando Gargiulo, Marco Borelli, Martin Uhrin, Sebastiaan P. Huber, Spyros Zoupanos, Carl S. Adorf, Casper Welzel Andersen, Ole Schütt, Carlo A. Pignedoli, Daniele Passerone, Joost VandeVondele, Thomas C. Schulthess, Berend Smit, Giovanni Pizzi, Nicola Marzari
Opublikowane w: Scientific Data, Numer 7/1, 2020, ISSN 2052-4463
Wydawca: Nature
DOI: 10.1038/s41597-020-00637-5

Understanding the diversity of the metal-organic framework ecosystem

Autorzy: Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather J. Kulik
Opublikowane w: Nature Communications, Numer 11/1, 2020, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-020-17755-8

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

Autorzy: Matthew Witman, Sanliang Ling, Peter Boyd, Senja Barthel, Maciej Haranczyk, Ben Slater, Berend Smit
Opublikowane w: ACS Central Science, Numer 4/2, 2018, Strona(/y) 235-245, ISSN 2374-7943
Wydawca: ACS
DOI: 10.1021/acscentsci.7b00555

Quantifying similarity of pore-geometry in nanoporous materials

Autorzy: Yongjin Lee, Senja D. Barthel, Paweł Dłotko, S. Mohamad Moosavi, Kathryn Hess, Berend Smit
Opublikowane w: Nature Communications, Numer 8, 2017, Strona(/y) 15396, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/ncomms15396

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

Autorzy: 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
Opublikowane w: The Journal of Physical Chemistry A, Numer 121/21, 2017, Strona(/y) 4139-4151, ISSN 1089-5639
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpca.7b00076

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

Autorzy: Gerald Bauer, Daniele Ongari, Xiaoying Xu, Davide Tiana, Berend Smit, Marco Ranocchiari
Opublikowane w: Journal of the American Chemical Society, Numer 139/50, 2017, Strona(/y) 18166-18169, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.7b10928

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

Autorzy: Daniele Ongari, Davide Tiana, Samuel J. Stoneburner, Laura Gagliardi, Berend Smit
Opublikowane w: The Journal of Physical Chemistry C, Numer 121/28, 2017, Strona(/y) 15135-15144, ISSN 1932-7447
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpcc.7b02302

Computational development of the nanoporous materials genome

Autorzy: Peter G. Boyd, Yongjin Lee, Berend Smit
Opublikowane w: Nature Reviews Materials, Numer 2/8, 2017, Strona(/y) 17037, ISSN 2058-8437
Wydawca: Nature Publishing Group
DOI: 10.1038/natrevmats.2017.37

Carbon capture and storage (CCS): the way forward

Autorzy: 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
Opublikowane w: Energy & Environmental Science, Numer 11/5, 2018, Strona(/y) 1062-1176, ISSN 1754-5692
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c7ee02342a

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Autorzy: Daniele Ongari, Peter G. Boyd, Senja Barthel, Matthew Witman, Maciej Haranczyk, Berend Smit
Opublikowane w: Langmuir, Numer 33/51, 2017, Strona(/y) 14529-14538, ISSN 0743-7463
Wydawca: American Chemical Society
DOI: 10.1021/acs.langmuir.7b01682

Distinguishing Metal–Organic Frameworks

Autorzy: Senja Barthel, Eugeny V. Alexandrov, Davide M. Proserpio, Berend Smit
Opublikowane w: Crystal Growth & Design, Numer 18/3, 2018, Strona(/y) 1738-1747, ISSN 1528-7483
Wydawca: American Chemical Society
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

Autorzy: Tu N. Nguyen, Stavroula Kampouri, Bardiya Valizadeh, Wen Luo, Daniele Ongari, Ophélie Marie Planes, Andreas Züttel, Berend Smit, Kyriakos C. Stylianou
Opublikowane w: ACS Applied Materials & Interfaces, Numer 10/36, 2018, Strona(/y) 30035-30039, ISSN 1944-8244
Wydawca: American Chemical Society
DOI: 10.1021/acsami.8b10010

Generating carbon schwarzites via zeolite-templating

Autorzy: Efrem Braun, Yongjin Lee, Seyed Mohamad Moosavi, Senja Barthel, Rocio Mercado, Igor A. Baburin, Davide M. Proserpio, Berend Smit
Opublikowane w: Proceedings of the National Academy of Sciences, Numer 115/35, 2018, Strona(/y) E8116-E8124, ISSN 0027-8424
Wydawca: National Academy of Sciences
DOI: 10.1073/pnas.1805062115

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

Autorzy: Yongjin Lee, Senja D. Barthel, Paweł Dłotko, Seyed Mohamad Moosavi, Kathryn Hess, Berend Smit
Opublikowane w: Journal of Chemical Theory and Computation, Numer 14/8, 2018, Strona(/y) 4427-4437, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.8b00253

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

Autorzy: 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
Opublikowane w: ACS Applied Materials & Interfaces, 2018, ISSN 1944-8244
Wydawca: American Chemical Society
DOI: 10.1021/acsami.8b13362

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

Autorzy: Seyed Mohamad Moosavi, Peter G. Boyd, Lev Sarkisov, Berend Smit
Opublikowane w: ACS Central Science, Numer 4/7, 2018, Strona(/y) 832-839, ISSN 2374-7943
Wydawca: ACS
DOI: 10.1021/acscentsci.8b00157

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

Autorzy: Rocío Mercado, Rueih-Sheng Fu, Aliaksandr V. Yakutovich, Leopold Talirz, Maciej Haranczyk, Berend Smit
Opublikowane w: Chemistry of Materials, Numer 30/15, 2018, Strona(/y) 5069-5086, ISSN 0897-4756
Wydawca: American Chemical Society
DOI: 10.1021/acs.chemmater.8b01425

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

Autorzy: Andrzej Gładysiak, Tu N. Nguyen, Samantha L. Anderson, Peter G. Boyd, Robert G. Palgrave, John Bacsa, Berend Smit, Matthew J. Rosseinsky, Kyriakos C. Stylianou
Opublikowane w: Inorganic Chemistry, Numer 57/4, 2018, Strona(/y) 1888-1900, ISSN 0020-1669
Wydawca: American Chemical Society
DOI: 10.1021/acs.inorgchem.7b02761

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

Autorzy: 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
Opublikowane w: Journal of Materials Chemistry A, Numer 6/6, 2018, Strona(/y) 2476-2481, ISSN 2050-7488
Wydawca: Royal Society of Chemistry
DOI: 10.1039/C7TA10225A

Carbon Capture and Storage: introductory lecture

Autorzy: Berend Smit
Opublikowane w: Faraday Discuss., Numer 192, 2016, Strona(/y) 9-25, ISSN 1359-6640
Wydawca: Royal Society of Chemistry
DOI: 10.1039/C6FD00148C

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

Autorzy: Matthew Witman, Sanliang Ling, Samantha Anderson, Lianheng Tong, Kyriakos C. Stylianou, Ben Slater, Berend Smit, Maciej Haranczyk
Opublikowane w: Chem. Sci., Numer 7/9, 2016, Strona(/y) 6263-6272, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/C6SC01477A

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

Autorzy: Matthew Witman, Sanliang Ling, Andrzej Gladysiak, Kyriakos C. Stylianou, Berend Smit, Ben Slater, Maciej Haranczyk
Opublikowane w: The Journal of Physical Chemistry C, Numer 121/2, 2017, Strona(/y) 1171-1181, ISSN 1932-7447
Wydawca: American Chemical Society
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

Autorzy: Marco Taddei, Davide Tiana, Nicola Casati, Jeroen A. van Bokhoven, Berend Smit, Marco Ranocchiari
Opublikowane w: Phys. Chem. Chem. Phys., Numer 19/2, 2017, Strona(/y) 1551-1559, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/C6CP07801J

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

Autorzy: Cory M. Simon, Efrem Braun, Carlo Carraro, Berend Smit
Opublikowane w: Proceedings of the National Academy of Sciences, Numer 114/3, 2017, Strona(/y) E287-E296, ISSN 0027-8424
Wydawca: National Academy of Sciences
DOI: 10.1073/pnas.1613874114

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

Autorzy: Peter G. Boyd, Seyed Mohamad Moosavi, Matthew Witman, Berend Smit
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 8/2, 2017, Strona(/y) 357-363, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.6b02532

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

Autorzy: 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
Opublikowane w: Chemistry of Materials, Numer 29/7, 2017, Strona(/y) 2844-2854, ISSN 0897-4756
Wydawca: American Chemical Society
DOI: 10.1021/acs.chemmater.6b04933

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Autorzy: Matthew Witman, Sanliang Ling, Sudi Jawahery, Peter G. Boyd, Maciej Haranczyk, Ben Slater, Berend Smit
Opublikowane w: Journal of the American Chemical Society, Numer 139/15, 2017, Strona(/y) 5547-5557, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.7b01688

Adsorbate-induced lattice deformation in IRMOF-74 series

Autorzy: Sudi Jawahery, Cory M. Simon, Efrem Braun, Matthew Witman, Davide Tiana, Bess Vlaisavljevich, Berend Smit
Opublikowane w: Nature Communications, Numer 8, 2017, Strona(/y) 13945, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/ncomms13945

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Autorzy: Yifei Michelle Liu, Berend Smit
Opublikowane w: ACS Catalysis, 2017, Strona(/y) 3940-3948, ISSN 2155-5435
Wydawca: American Chemical Society
DOI: 10.1021/acscatal.7b00712

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

Autorzy: 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
Opublikowane w: Nature Communications, Numer 10/1, 2019, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-019-09486-2

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

Autorzy: 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
Opublikowane w: CrystEngComm, Numer 19/25, 2017, Strona(/y) 3407-3413, ISSN 1466-8033
Wydawca: Royal Society of Chemistry
DOI: 10.1039/c7ce00589j

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Autorzy: Kevin Maik Jablonka, Daniele Ongari, Berend Smit
Opublikowane w: Journal of Chemical Theory and Computation, Numer 15/10, 2019, Strona(/y) 5635-5641, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.9b00586

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Autorzy: Kathryn S. Deeg, Daiane Damasceno Borges, Daniele Ongari, Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, Berend Smit
Opublikowane w: ACS Applied Materials & Interfaces, Numer 12/19, 2020, Strona(/y) 21559-21568, ISSN 1944-8244
Wydawca: American Chemical Society
DOI: 10.1021/acsami.0c01659

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

Autorzy: Maria A. Syzgantseva, Christopher Patrick Ireland, Fatmah Mish Ebrahim, Berend Smit, Olga A. Syzgantseva
Opublikowane w: Journal of the American Chemical Society, Numer 141/15, 2019, Strona(/y) 6271-6278, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.8b13667

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

Autorzy: Albertus A. Sutanto, Valentin I. E. Queloz, Inés Garcia-Benito, Kari Laasonen, Berend Smit, Mohammad Khaja Nazeeruddin, Olga A. Syzgantseva, Giulia Grancini
Opublikowane w: APL Materials, Numer 7/4, 2019, Strona(/y) 041110, ISSN 2166-532X
Wydawca: American Institute of Physics
DOI: 10.1063/1.5087246

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

Autorzy: Matthew Witman, Dogan Gidon, David B Graves, Berend Smit, Ali Mesbah
Opublikowane w: Plasma Sources Science and Technology, Numer 28/9, 2019, Strona(/y) 095019, ISSN 1361-6595
Wydawca: IOP Publishing Ltd
DOI: 10.1088/1361-6595/ab3c15

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

Autorzy: F. Pelin Kinik, Tu N. Nguyen, Mounir Mensi, Christopher P. Ireland, Kyriakos C. Stylianou, Berend Smit
Opublikowane w: ChemCatChem, Numer 12/10, 2020, Strona(/y) 2833-2839, ISSN 1867-3880
Wydawca: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.202000150

Capturing chemical intuition in synthesis of metal-organic frameworks

Autorzy: Seyed Mohamad Moosavi, Arunraj Chidambaram, Leopold Talirz, Maciej Haranczyk, Kyriakos C. Stylianou, Berend Smit
Opublikowane w: Nature Communications, Numer 10/1, 2019, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-019-08483-9

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

Autorzy: Daniele Ongari, Aliaksandr V. Yakutovich, Leopold Talirz, Berend Smit
Opublikowane w: ACS Central Science, Numer 5/10, 2019, Strona(/y) 1663-1675, ISSN 2374-7943
Wydawca: American Chemical Society
DOI: 10.1021/acscentsci.9b00619

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

Autorzy: Benjamin Meyer, Senja Barthel, Amber Mace, Laurent Vannay, Benoit Guillot, Berend Smit, Clémence Corminboeuf
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 10/7, 2019, Strona(/y) 1482-1488, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00220

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

Autorzy: 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
Opublikowane w: Nature, Numer 576/7786, 2019, Strona(/y) 253-256, ISSN 0028-0836
Wydawca: Nature Publishing Group
DOI: 10.1038/s41586-019-1798-7

Can Metal–Organic Frameworks Be Used for Cannabis Breathalyzers?

Autorzy: Daniele Ongari, Yifei Michelle Liu, Berend Smit
Opublikowane w: ACS Applied Materials & Interfaces, Numer 11/38, 2019, Strona(/y) 34777-34786, ISSN 1944-8244
Wydawca: American Chemical Society
DOI: 10.1021/acsami.9b13357

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

Autorzy: Amber Mace, Senja Barthel, Berend Smit
Opublikowane w: Journal of Chemical Theory and Computation, Numer 15/4, 2019, Strona(/y) 2127-2141, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.8b01255

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Autorzy: Daniele Ongari, Peter G. Boyd, Ozge Kadioglu, Amber K. Mace, Seda Keskin, Berend Smit
Opublikowane w: Journal of Chemical Theory and Computation, Numer 15/1, 2018, Strona(/y) 382-401, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.8b00669

The Role of Machine Learning in the Understanding and Design of Materials

Autorzy: Seyed Mohamad Moosavi, Kevin Maik Jablonka, Berend Smit
Opublikowane w: Journal of the American Chemical Society, Numer 142/48, 2020, Strona(/y) 20273-20287, ISSN 0002-7863
Wydawca: American Chemical Society
DOI: 10.1021/jacs.0c09105

Thermoelasticity of Flexible Organic Crystals from Quasi-harmonic Lattice Dynamics: The Case of Copper(II) Acetylacetonate

Autorzy: Jefferson Maul, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit, Alessandro Erba
Opublikowane w: The Journal of Physical Chemistry Letters, Numer 11/20, 2020, Strona(/y) 8543-8548, ISSN 1948-7185
Wydawca: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02762

A data-driven perspective on the colours of metal–organic frameworks

Autorzy: Kevin Maik Jablonka, Seyed Mohamad Moosavi, Mehrdad Asgari, Christopher Ireland, Luc Patiny, Berend Smit
Opublikowane w: Chemical Science, Numer 12/10, 2021, Strona(/y) 3587-3598, ISSN 2041-6520
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d0sc05337f

Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation

Autorzy: Gerald Bauer, Daniele Ongari, Davide Tiana, Patrick Gäumann, Thomas Rohrbach, Gerard Pareras, Mohamed Tarik, Berend Smit, Marco Ranocchiari
Opublikowane w: Nature Communications, Numer 11/1, 2020, ISSN 2041-1723
Wydawca: Nature Publishing Group
DOI: 10.1038/s41467-020-14828-6

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