D&D4 - Nanoporous Materials
Group Leaders

One out of a million; each data point represents a metal-organic framework used to discover novel materials for carbon capture (figure from [1]).

MOFs are made for big-data science: The neurons of artificial neural networks, representing the big-data approach to chemistry, become one with the framework of a metal-organic framework (figure by Alexander Tokarev, from [2]).
[1] S. M. Moosavi, K. M. Jablonka, and B. Smit, The Role of Machine Learning in the Understanding and Design of Materials, Journal of the American Chemical Society 142, 20273 (2020). [Open Access URL]
[2] K. M. Jablonka, D. Ongari, S. M. Moosavi, and B. Smit, Big-Data Science in Porous Materials: Materials Genomics and Machine Learning, Chemical Reviews 120, 8066 (2020). [Open Access URL]
Related publications (until January 2020)
- V. V. Rybkin, Sampling Potential Energy Surfaces in the Condensed Phase with Many-Body Electronic Structure Methods, Chemistry--A European Journal 26, 362 (2020).
Group(s): Hutter / Project(s): DD4 - S. L. Anderson, P. G. Boyd, A. Gładysiak, T. N. Nguyen, R. G. Palgrave, D. Kubicki, L. Emsley, D. Bradshaw, M. J. Rosseinsky, B. Smit, K. C. Stylianou, Nucleobase pairing and photodimerization in a biologically derived metal-organic framework nanoreactor, Nature Communications 10, 1612 (2019). [Open Access URL]
Group(s): Smit, Stylianou / Project(s): DD4 - A. Bouzid, P. Gono, A. Pasquarello, Reaction pathway of oxygen evolution on Pt(111) revealed through constant Fermi level molecular dynamics, Journal of Catalysis 375, 135–139 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD3, DD4 - P. G. Boyd, A. Chidambaram, E. García-Díez, C. P. Ireland, T. D. Daff, R. Bounds, A. Gładysiak, P. Schouwink, S. M. Moosavi, M. M. Maroto-Valer, J. A. Reimer, J. A. R. Navarro, T. K. Woo, S. Garcia, K. C. Stylianou, B. Smit, Data-driven design of metal-organic frameworks for wet flue gas CO2 capture, Nature 576, 253–256 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit, Stylianou / Project(s): DD4 - F. M. Ebrahim, T. N. Nguyen, S. Shyshkanov, A. Gładysiak, P. Favre, A. Zacharia, G. Itskos, P. J. Dyson, K. C. Stylianou, Selective, Fast-Response, and Regenerable Metal--Organic Framework for Sampling Excess Fluoride Levels in Drinking Water, Journal of the American Chemical Society (2019).
Group(s): Stylianou / Project(s): DD4 - A. Gładysiak, S. M. Moosavi, L. Sarkisov, B. Smit, K. C. Stylianou, Guest-dependent negative thermal expansion in a lanthanide-based metal-organic framework, CrystEngComm 21, 5292–5298 (2019). [Open Access URL]
Group(s): Smit, Stylianou / Project(s): DD4 - A. Gładysiak, T. N. Nguyen, M. Spodaryk, J. Lee, J. B. Neaton, A. Züttel, K. C. Stylianou, Incarceration of Iodine in a Pyrene-Based Metal--Organic Framework, Chemistry--A European Journal 25, 501–506 (2019).
Group(s): Stylianou / Project(s): DD4 - A. Gładysiak, T. N. Nguyen, R. Bounds, A. Zacharia, G. Itskos, J. A. Reimer, K. C. Stylianou, Temperature-dependent interchromophoric interaction in a fluorescent pyrene-based metal-organic framework, Chemical Science 10, 6140–6148 (2019). [Open Access URL]
Group(s): Stylianou / Project(s): DD4 - Z. Guo, F. Ambrosio, A. Pasquarello, Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, Physical Review Applied 11, 024040 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD3, DD4 - S. Kampouri, K. C. Stylianou, Dual-Functional Photocatalysis for Simultaneous Hydrogen Production and Oxidation of Organic Substances, ACS Catalysis 9, 4247–4270 (2019).
Group(s): Stylianou / Project(s): DD4 - A. Mace, S. Barthel, B. Smit, Automated Multiscale Approach To Predict Self-Diffusion from a Potential Energy Field, Journal of Chemical Theory and Computation 15, 2127–2141 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4 - B. Meyer, S. Barthel, A. Mace, L. Vannay, B. Guillot, B. Smit, C. Corminboeuf, DORI Reveals the Influence of Noncovalent Interactions on Covalent Bonding Patterns in Molecular Crystals Under Pressure, The Journal of Physical Chemistry Letters 10, 1482–1488 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Corminboeuf, Smit / Project(s): DD1, DD4 - S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, B. Smit, Capturing chemical intuition in synthesis of metal-organic frameworks, Nature Communications 10, 539 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit, Stylianou / Project(s): DD4 - T. Musso, Atomistic Simulations in Surface Chemistry to Interpret Scanning Probe Microscopy Images: A Short Review, CHIMIA 73, 294–298 (2019). [Open Access URL]
Group(s): Hutter / Project(s): DD4 - P. Oberholzer, E. Tervoort, A. Bouzid, A. Pasquarello, D. Kundu, Oxide versus Nonoxide Cathode Materials for Aqueous Zn Batteries: An Insight into the Charge Storage Mechanism and Consequences Thereof, ACS Applied Materials & Interfaces 11, 674–682 (2019).
Group(s): Pasquarello / Project(s): VP2, DD3, DD4 - D. Ongari, Y. M. Liu, B. Smit, Can Metal-Organic Frameworks Be Used for Cannabis Breathalyzers?, ACS Applied Materials & Interfaces 11, 34777–34786 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4 - D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit, Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks, ACS Central Science 5, 1663–1675 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4 - D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, B. Smit, Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials, Journal of Chemical Theory and Computation 15, 382 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4 - M. Pizzochero, F. Ambrosio, A. Pasquarello, Picture of the wet electron: a localized transient state in liquid water, Chemical Science 10, 7442–7448 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello, Yazyev / Project(s): DD4 - T. Poreba, M. Ernst, D. Zimmer, P. Macchi, N. Casati, Pressure-Induced Polymerization and Electrical Conductivity of a Polyiodide, Angewandte Chemie International Edition 58, 6625–6629 (2019).
Group(s): Macchi / Project(s): DD4 - R. Scatena, Y. T. Guntern, P. Macchi, Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu3(BTC)2 and Zn3(BTC)2, Journal of the American Chemical Society 141, 9382–9390 (2019). [Open Access URL]
Group(s): Macchi / Project(s): DD4 - S. Shyshkanov, T. N. Nguyen, F. M. Ebrahim, K. C. Stylianou, P. J. Dyson, In Situ Formation of Frustrated Lewis Pairs in a Water-Tolerant Metal-Organic Framework for the Transformation of CO2, Angewandte Chemie International Edition 58, 5371–5375 (2019).
Group(s): Stylianou / Project(s): DD4 - M. A. Syzgantseva, C. P. Ireland, F. M. Ebrahim, B. Smit, O. A. Syzgantseva, Metal Substitution as the Method of Modifying Electronic Structure of Metal-Organic Frameworks, Journal of the American Chemical Society 141, 6271–6278 (2019). [Open Access URL]
Group(s): Smit / Project(s): DD4 - J. Wiktor, A. Pasquarello, Electron and Hole Polarons at the BiVO4-Water Interface, ACS Applied Materials & Interfaces 11, 18423–18426 (2019). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Pasquarello / Project(s): DD4 - F. Ambrosio, J. Wiktor, A. Pasquarello, pH-dependent surface chemistry from first principles: Application to the BiVO4(010)-water interface, ACS Applied Materials & Interfaces 10, 10011 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4 - F. Ambrosio, J. Wiktor, A. Pasquarello, pH-dependent catalytic reaction pathway for water splitting at the BiVO4-water interface from the band alignment, ACS Energy Letters 3, 829 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4 - F. Ambrosio, Z. Guo, A. Pasquarello, Absolute energy levels of liquid water, The Journal of Physical Chemistry Letters 9, 3212 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4 - F. Ambrosio, A. Pasquarello, Reactivity and energy level of a localized hole in liquid water, Physical Chemistry Chemical Physics 20, 30281 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4 - S. Barthel, E. V. Alexandrov, D. M. Proserpio, B. Smit, Distinguishing Metal--Organic Frameworks, Crystal Growth & Design 18, 1738–1747 (2018). [Open Access URL]
Group(s): Smit / Project(s): DD4 - A. Bouzid, A. Pasquarello, Atomic-scale simulation of electrochemical processes at electrode/water interfaces under referenced bias potential, The Journal of Physical Chemistry Letters 9, 1880 (2018).
Group(s): Pasquarello / Project(s): VP2, DD3, DD4 - E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, B. Smit, Generating carbon schwarzites via zeolite-templating, Proceedings of the National Academy of Science of the USA 115, E8116–E8124 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4 - P. Gono, J. Wiktor, F. Ambrosio, A. Pasquarello, Surface polarons reducing overpotentials of the oxygen evolution reaction, ACS Catalysis 8, 5847 (2018).
Group(s): Pasquarello / Project(s): VP2, DD3, DD4 - Z. Guo, F. Ambrosio, P. Gono, A. Pasquarello, Alignment of redox levels at semiconductor-water interfaces, Chemistry of Materials 30, 94 (2018).
Group(s): Pasquarello / Project(s): VP2, DD3, DD4 - Z. Guo, F. Ambrosio, A. Pasquarello, Hole diffusion across leaky amorphous TiO2 coating layers for catalytic water splitting at photoanodes, Journal of Materials Chemistry A 6, 11804 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4 - S. Kampouri, T. N. Nguyen, M. Spodaryk, R. G. Palgrave, A. Züttel, B. Smit, K. C. Stylianou, Concurrent Photocatalytic Hydrogen Generation and Dye Degradation Using MIL-125-NH2 under Visible Light Irradiation, Advanced Functional Materials 28, 1806368 (2018).
Group(s): Smit, Stylianou / Project(s): DD4 - S. Kampouri, T. N. Nguyen, C. P. Ireland, B. Valizadeh, F. M. Ebrahim, G. Capano, D. Ongari, A. Mace, N. Guijarro, K. Sivula, A. Sienkiewicz, L. Forró, B. Smit, K. C. Stylianou, Photocatalytic hydrogen generation from a visible-light responsive metal-organic framework system: the impact of nickel phosphide nanoparticles, Journal of Materials Chemistry A 6, 2476–2481 (2018).
Group(s): Smit, Stylianou / Project(s): DD4 - Y. Lee, S. D. Barthel, P. Dłotko, S. M. Moosavi, K. Hess, B. Smit, High-Throughput Screening Approach for Nanoporous Materials Genome Using Topological Data Analysis: Application to Zeolites, Journal of Chemical Theory and Computation 14, 4427–4437 (2018). [Open Access URL]
Group(s): Smit / Project(s): DD4 - R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit, In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, Chemistry of Materials 30, 5069–5086 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit, Pizzi / Project(s): DD4, OSP - S. M. Moosavi, P. G. Boyd, L. Sarkisov, B. Smit, Improving the Mechanical Stability of Metal--Organic Frameworks Using Chemical Caryatids, ACS Central Science 4, 832–839 (2018). [Open Access URL]
Dataset on Materials Cloud.
Group(s): Smit / Project(s): DD4 - T. N. Nguyen, S. Kampouri, B. Valizadeh, W. Luo, D. Ongari, O. M. Planes, A. Züttel, B. Smit, K. C. Stylianou, Photocatalytic Hydrogen Generation from a Visible-Light-Responsive Metal--Organic Framework System: Stability versus Activity of Molybdenum Sulfide Cocatalysts, ACS Applied Materials & Interfaces 10, 30035–30039 (2018). [Open Access URL]
Group(s): Smit, Stylianou / Project(s): DD4 - T. N. Nguyen, F. M. Ebrahim, K. C. Stylianou, Photoluminescent, upconversion luminescent and nonlinear optical metal-organic frameworks: From fundamental photophysics to potential applications, Coordination Chemistry Reviews 377, 259–306 (2018). [Open Access URL]
Group(s): Stylianou / Project(s): DD4 - L. Talirz, C. A. Pignedoli, Electronic Structure of Atomically Precise Graphene Nanoribbons, 1–35 (2018).
Group(s): Passerone, Smit / Project(s): DD3, DD4 - J. Wiktor, F. Ambrosio, A. Pasquarello, Role of polarons in water splitting: The case of BiVO4, ACS Energy Letters 3, 1693 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4 - J. Wiktor, F. Ambrosio, A. Pasquarello, Mechanism suppressing charge recombination at iodine defects in CH3NH3PbI3 by polaron formation, Journal of Materials Chemistry A 6, 16863 (2018).
Group(s): Pasquarello / Project(s): VP2, DD4 - J. Wiktor, I. Reshetnyak, M. Strach, M. Scarongella, R. Buonsanti, A. Pasquarello, Sizable excitonic effects undermining the photocatalytic efficiency of β-Cu2V2O7, The Journal of Physical Chemistry Letters 9, 5698 (2018).
Group(s): Buonsanti, Pasquarello / Project(s): VP2, PP7, DD4 - M. Witman, S. Ling, P. Boyd, S. Barthel, M. Haranczyk, B. Slater, B. Smit, Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites, ACS Central Science 4, 235–245 (2018). [Open Access URL]
Group(s): Smit / Project(s): DD4 - J. Wiktor, F. Ambrosio, A. Pasquarello, Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water, The Journal of Chemical Physics 147, 216101 (2017).
Group(s): Pasquarello / Project(s): VP2, DD4