The Materials Genome in Action

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Pubblicazioni

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

Autori: Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit
Pubblicato in: Chemical Reviews, Numero 120/16, 2020, Pagina/e 8066-8129, ISSN 0009-2665
Editore: American Chemical Society
DOI: 10.1021/acs.chemrev.0c00004

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

Autori: Kevin Maik Jablonka, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit
Pubblicato in: Nature Chemistry, 2021, ISSN 1755-4330
Editore: Nature Publishing Group
DOI: 10.1038/s41557-021-00717-y

Pyrene-based metal organic frameworks: from synthesis to applications

Autori: F. Pelin Kinik, Andres Ortega-Guerrero, Daniele Ongari, Christopher P. Ireland, Berend Smit
Pubblicato in: Chemical Society Reviews, Numero 50/5, 2021, Pagina/e 3143-3177, ISSN 0306-0012
Editore: Royal Society of Chemistry
DOI: 10.1039/d0cs00424c

Bias free multiobjective active learning for materials design and discovery

Autori: Kevin Maik Jablonka, Giriprasad Melpatti Jothiappan, Shefang Wang, Berend Smit, Brian Yoo
Pubblicato in: Nature Communications, Numero 12/1, 2021, ISSN 2041-1723
Editore: 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

Autori: Andres Ortega-Guerrero, Maria Fumanal, Gloria Capano, Berend Smit
Pubblicato in: The Journal of Physical Chemistry C, Numero 124/39, 2020, Pagina/e 21751-21760, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.0c06885

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

Autori: Maria Fumanal, Andres Ortega‐Guerrero, Kevin Maik Jablonka, Berend Smit, Ivano Tavernelli
Pubblicato in: Advanced Functional Materials, Numero 30/49, 2020, Pagina/e 2003792, ISSN 1616-301X
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/adfm.202003792

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

Autori: 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
Pubblicato in: Computational Materials Science, Numero 188, 2021, Pagina/e 110165, ISSN 0927-0256
Editore: Elsevier BV
DOI: 10.1016/j.commatsci.2020.110165

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

Autori: Daniele Ongari, Leopold Talirz, Berend Smit
Pubblicato in: ACS Central Science, Numero 6/11, 2020, Pagina/e 1890-1900, ISSN 2374-7943
Editore: ACS
DOI: 10.1021/acscentsci.0c00988

Materials Cloud, a platform for open computational science

Autori: 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
Pubblicato in: Scientific Data, Numero 7/1, 2020, ISSN 2052-4463
Editore: Nature
DOI: 10.1038/s41597-020-00637-5

Understanding the diversity of the metal-organic framework ecosystem

Autori: Seyed Mohamad Moosavi, Aditya Nandy, Kevin Maik Jablonka, Daniele Ongari, Jon Paul Janet, Peter G. Boyd, Yongjin Lee, Berend Smit, Heather J. Kulik
Pubblicato in: Nature Communications, Numero 11/1, 2020, ISSN 2041-1723
Editore: 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

Autori: Matthew Witman, Sanliang Ling, Peter Boyd, Senja Barthel, Maciej Haranczyk, Ben Slater, Berend Smit
Pubblicato in: ACS Central Science, Numero 4/2, 2018, Pagina/e 235-245, ISSN 2374-7943
Editore: ACS
DOI: 10.1021/acscentsci.7b00555

Autori: Yongjin Lee, Senja D. Barthel, Paweł Dłotko, S. Mohamad Moosavi, Kathryn Hess, Berend Smit
Pubblicato in: Nature Communications, Numero 8, 2017, Pagina/e 15396, ISSN 2041-1723
Editore: 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

Autori: 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
Pubblicato in: The Journal of Physical Chemistry A, Numero 121/21, 2017, Pagina/e 4139-4151, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.7b00076

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

Autori: Gerald Bauer, Daniele Ongari, Xiaoying Xu, Davide Tiana, Berend Smit, Marco Ranocchiari
Pubblicato in: Journal of the American Chemical Society, Numero 139/50, 2017, Pagina/e 18166-18169, ISSN 0002-7863
Editore: 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

Autori: Daniele Ongari, Davide Tiana, Samuel J. Stoneburner, Laura Gagliardi, Berend Smit
Pubblicato in: The Journal of Physical Chemistry C, Numero 121/28, 2017, Pagina/e 15135-15144, ISSN 1932-7447
Editore: American Chemical Society
DOI: 10.1021/acs.jpcc.7b02302

Computational development of the nanoporous materials genome

Autori: Peter G. Boyd, Yongjin Lee, Berend Smit
Pubblicato in: Nature Reviews Materials, Numero 2/8, 2017, Pagina/e 17037, ISSN 2058-8437
Editore: Nature Publishing Group
DOI: 10.1038/natrevmats.2017.37

Carbon capture and storage (CCS): the way forward

Autori: 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
Pubblicato in: Energy & Environmental Science, Numero 11/5, 2018, Pagina/e 1062-1176, ISSN 1754-5692
Editore: Royal Society of Chemistry
DOI: 10.1039/c7ee02342a

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Autori: Daniele Ongari, Peter G. Boyd, Senja Barthel, Matthew Witman, Maciej Haranczyk, Berend Smit
Pubblicato in: Langmuir, Numero 33/51, 2017, Pagina/e 14529-14538, ISSN 0743-7463
Editore: American Chemical Society
DOI: 10.1021/acs.langmuir.7b01682

Distinguishing Metal–Organic Frameworks

Autori: Senja Barthel, Eugeny V. Alexandrov, Davide M. Proserpio, Berend Smit
Pubblicato in: Crystal Growth & Design, Numero 18/3, 2018, Pagina/e 1738-1747, ISSN 1528-7483
Editore: 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

Autori: Tu N. Nguyen, Stavroula Kampouri, Bardiya Valizadeh, Wen Luo, Daniele Ongari, Ophélie Marie Planes, Andreas Züttel, Berend Smit, Kyriakos C. Stylianou
Pubblicato in: ACS Applied Materials & Interfaces, Numero 10/36, 2018, Pagina/e 30035-30039, ISSN 1944-8244
Editore: American Chemical Society
DOI: 10.1021/acsami.8b10010

Generating carbon schwarzites via zeolite-templating

Autori: Efrem Braun, Yongjin Lee, Seyed Mohamad Moosavi, Senja Barthel, Rocio Mercado, Igor A. Baburin, Davide M. Proserpio, Berend Smit
Pubblicato in: Proceedings of the National Academy of Sciences, Numero 115/35, 2018, Pagina/e E8116-E8124, ISSN 0027-8424
Editore: National Academy of Sciences
DOI: 10.1073/pnas.1805062115

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

Autori: Yongjin Lee, Senja D. Barthel, Paweł Dłotko, Seyed Mohamad Moosavi, Kathryn Hess, Berend Smit
Pubblicato in: Journal of Chemical Theory and Computation, Numero 14/8, 2018, Pagina/e 4427-4437, ISSN 1549-9618
Editore: 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

Autori: 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
Pubblicato in: ACS Applied Materials & Interfaces, 2018, ISSN 1944-8244
Editore: American Chemical Society
DOI: 10.1021/acsami.8b13362

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

Autori: Seyed Mohamad Moosavi, Peter G. Boyd, Lev Sarkisov, Berend Smit
Pubblicato in: ACS Central Science, Numero 4/7, 2018, Pagina/e 832-839, ISSN 2374-7943
Editore: ACS
DOI: 10.1021/acscentsci.8b00157

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

Autori: Rocío Mercado, Rueih-Sheng Fu, Aliaksandr V. Yakutovich, Leopold Talirz, Maciej Haranczyk, Berend Smit
Pubblicato in: Chemistry of Materials, Numero 30/15, 2018, Pagina/e 5069-5086, ISSN 0897-4756
Editore: 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

Autori: Andrzej Gładysiak, Tu N. Nguyen, Samantha L. Anderson, Peter G. Boyd, Robert G. Palgrave, John Bacsa, Berend Smit, Matthew J. Rosseinsky, Kyriakos C. Stylianou
Pubblicato in: Inorganic Chemistry, Numero 57/4, 2018, Pagina/e 1888-1900, ISSN 0020-1669
Editore: 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

Autori: 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
Pubblicato in: Journal of Materials Chemistry A, Numero 6/6, 2018, Pagina/e 2476-2481, ISSN 2050-7488
Editore: Royal Society of Chemistry
DOI: 10.1039/C7TA10225A

Carbon Capture and Storage: introductory lecture

Autori: Berend Smit
Pubblicato in: Faraday Discuss., Numero 192, 2016, Pagina/e 9-25, ISSN 1359-6640
Editore: Royal Society of Chemistry
DOI: 10.1039/C6FD00148C

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

Autori: Matthew Witman, Sanliang Ling, Samantha Anderson, Lianheng Tong, Kyriakos C. Stylianou, Ben Slater, Berend Smit, Maciej Haranczyk
Pubblicato in: Chem. Sci., Numero 7/9, 2016, Pagina/e 6263-6272, ISSN 2041-6520
Editore: 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

Autori: Matthew Witman, Sanliang Ling, Andrzej Gladysiak, Kyriakos C. Stylianou, Berend Smit, Ben Slater, Maciej Haranczyk
Pubblicato in: The Journal of Physical Chemistry C, Numero 121/2, 2017, Pagina/e 1171-1181, ISSN 1932-7447
Editore: 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

Autori: Marco Taddei, Davide Tiana, Nicola Casati, Jeroen A. van Bokhoven, Berend Smit, Marco Ranocchiari
Pubblicato in: Phys. Chem. Chem. Phys., Numero 19/2, 2017, Pagina/e 1551-1559, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/C6CP07801J

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

Autori: Cory M. Simon, Efrem Braun, Carlo Carraro, Berend Smit
Pubblicato in: Proceedings of the National Academy of Sciences, Numero 114/3, 2017, Pagina/e E287-E296, ISSN 0027-8424
Editore: National Academy of Sciences
DOI: 10.1073/pnas.1613874114

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

Autori: Peter G. Boyd, Seyed Mohamad Moosavi, Matthew Witman, Berend Smit
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 8/2, 2017, Pagina/e 357-363, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.6b02532

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

Autori: 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
Pubblicato in: Chemistry of Materials, Numero 29/7, 2017, Pagina/e 2844-2854, ISSN 0897-4756
Editore: American Chemical Society
DOI: 10.1021/acs.chemmater.6b04933

The Influence of Intrinsic Framework Flexibility on Adsorption in Nanoporous Materials

Autori: Matthew Witman, Sanliang Ling, Sudi Jawahery, Peter G. Boyd, Maciej Haranczyk, Ben Slater, Berend Smit
Pubblicato in: Journal of the American Chemical Society, Numero 139/15, 2017, Pagina/e 5547-5557, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.7b01688

Adsorbate-induced lattice deformation in IRMOF-74 series

Autori: Sudi Jawahery, Cory M. Simon, Efrem Braun, Matthew Witman, Davide Tiana, Bess Vlaisavljevich, Berend Smit
Pubblicato in: Nature Communications, Numero 8, 2017, Pagina/e 13945, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/ncomms13945

Predicting Product Distribution of Propene Dimerization in Nanoporous Materials

Autori: Yifei Michelle Liu, Berend Smit
Pubblicato in: ACS Catalysis, 2017, Pagina/e 3940-3948, ISSN 2155-5435
Editore: American Chemical Society
DOI: 10.1021/acscatal.7b00712

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

Autori: 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
Pubblicato in: Nature Communications, Numero 10/1, 2019, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-019-09486-2

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

Autori: 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
Pubblicato in: CrystEngComm, Numero 19/25, 2017, Pagina/e 3407-3413, ISSN 1466-8033
Editore: Royal Society of Chemistry
DOI: 10.1039/c7ce00589j

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

Autori: Kevin Maik Jablonka, Daniele Ongari, Berend Smit
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15/10, 2019, Pagina/e 5635-5641, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.9b00586

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

Autori: Kathryn S. Deeg, Daiane Damasceno Borges, Daniele Ongari, Nakul Rampal, Leopold Talirz, Aliaksandr V. Yakutovich, Johanna M. Huck, Berend Smit
Pubblicato in: ACS Applied Materials & Interfaces, Numero 12/19, 2020, Pagina/e 21559-21568, ISSN 1944-8244
Editore: American Chemical Society
DOI: 10.1021/acsami.0c01659

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

Autori: Maria A. Syzgantseva, Christopher Patrick Ireland, Fatmah Mish Ebrahim, Berend Smit, Olga A. Syzgantseva
Pubblicato in: Journal of the American Chemical Society, Numero 141/15, 2019, Pagina/e 6271-6278, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.8b13667

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

Autori: Albertus A. Sutanto, Valentin I. E. Queloz, Inés Garcia-Benito, Kari Laasonen, Berend Smit, Mohammad Khaja Nazeeruddin, Olga A. Syzgantseva, Giulia Grancini
Pubblicato in: APL Materials, Numero 7/4, 2019, Pagina/e 041110, ISSN 2166-532X
Editore: 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

Autori: Matthew Witman, Dogan Gidon, David B Graves, Berend Smit, Ali Mesbah
Pubblicato in: Plasma Sources Science and Technology, Numero 28/9, 2019, Pagina/e 095019, ISSN 1361-6595
Editore: IOP Publishing Ltd
DOI: 10.1088/1361-6595/ab3c15

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

Autori: F. Pelin Kinik, Tu N. Nguyen, Mounir Mensi, Christopher P. Ireland, Kyriakos C. Stylianou, Berend Smit
Pubblicato in: ChemCatChem, Numero 12/10, 2020, Pagina/e 2833-2839, ISSN 1867-3880
Editore: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/cctc.202000150

Capturing chemical intuition in synthesis of metal-organic frameworks

Autori: Seyed Mohamad Moosavi, Arunraj Chidambaram, Leopold Talirz, Maciej Haranczyk, Kyriakos C. Stylianou, Berend Smit
Pubblicato in: Nature Communications, Numero 10/1, 2019, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-019-08483-9

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

Autori: Daniele Ongari, Aliaksandr V. Yakutovich, Leopold Talirz, Berend Smit
Pubblicato in: ACS Central Science, Numero 5/10, 2019, Pagina/e 1663-1675, ISSN 2374-7943
Editore: American Chemical Society
DOI: 10.1021/acscentsci.9b00619

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

Autori: Benjamin Meyer, Senja Barthel, Amber Mace, Laurent Vannay, Benoit Guillot, Berend Smit, Clémence Corminboeuf
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 10/7, 2019, Pagina/e 1482-1488, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00220

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

Autori: 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
Pubblicato in: Nature, Numero 576/7786, 2019, Pagina/e 253-256, ISSN 0028-0836
Editore: Nature Publishing Group
DOI: 10.1038/s41586-019-1798-7

Can Metal–Organic Frameworks Be Used for Cannabis Breathalyzers?

Autori: Daniele Ongari, Yifei Michelle Liu, Berend Smit
Pubblicato in: ACS Applied Materials & Interfaces, Numero 11/38, 2019, Pagina/e 34777-34786, ISSN 1944-8244
Editore: American Chemical Society
DOI: 10.1021/acsami.9b13357

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

Autori: Amber Mace, Senja Barthel, Berend Smit
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15/4, 2019, Pagina/e 2127-2141, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b01255

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Autori: Daniele Ongari, Peter G. Boyd, Ozge Kadioglu, Amber K. Mace, Seda Keskin, Berend Smit
Pubblicato in: Journal of Chemical Theory and Computation, Numero 15/1, 2018, Pagina/e 382-401, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b00669

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

Autori: Seyed Mohamad Moosavi, Kevin Maik Jablonka, Berend Smit
Pubblicato in: Journal of the American Chemical Society, Numero 142/48, 2020, Pagina/e 20273-20287, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.0c09105

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

Autori: Jefferson Maul, Daniele Ongari, Seyed Mohamad Moosavi, Berend Smit, Alessandro Erba
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 11/20, 2020, Pagina/e 8543-8548, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.0c02762

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

Autori: Kevin Maik Jablonka, Seyed Mohamad Moosavi, Mehrdad Asgari, Christopher Ireland, Luc Patiny, Berend Smit
Pubblicato in: Chemical Science, Numero 12/10, 2021, Pagina/e 3587-3598, ISSN 2041-6520
Editore: Royal Society of Chemistry
DOI: 10.1039/d0sc05337f

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

Autori: Gerald Bauer, Daniele Ongari, Davide Tiana, Patrick Gäumann, Thomas Rohrbach, Gerard Pareras, Mohamed Tarik, Berend Smit, Marco Ranocchiari
Pubblicato in: Nature Communications, Numero 11/1, 2020, ISSN 2041-1723
Editore: Nature Publishing Group
DOI: 10.1038/s41467-020-14828-6

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