DD4

Published datasets resulting from Design and Discovery project DD4 "Nanoporous Materials Genome: Optical, Catalytic and Electronic Properties".

10.24435/materialscloud:3z-bk — Understanding the role of oxygen-vacancy defects in Cu₂O(111) from first-principle calculations, by N. Dongfang, M. Iannuzzi, Y. Al-Hamdani
Related MARVEL publication:
- N. Dongfang, Y. S. Al-Hamdani, M. Iannuzzi, Understanding the role of oxygen-vacancy defects in Cu₂O(111) from first-principle calculations, Electronic Structure 5, 035001 (2023). [Open Access URL]
  Group(s): Hutter / Project(s): DD4

10.24435/materialscloud:7p-gy — Many-body self-interaction and polarons, by S. Falletta, A. Pasquarello
Related MARVEL publication:
- S. Falletta, A. Pasquarello, Polarons free from many-body self-interaction in density functional theory, Physical Review B 106, 125119 (2022). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4
10.24435/materialscloud:gw-kq — Excited-state properties for extended systems: efficient hybrid density functional methods, by A. Hehn, B. Sertcan, F. Belleflamme, S. K. Chulkov, M. B. Watkins, J. Hutter
Related MARVEL publication:
- A. Hehn, B. Sertcan, F. Belleflamme, S. K. Chulkov, M. B. Watkins, J. Hutter, Excited-state properties for extended systems: Efficient hybrid density functional methods., Journal of Chemical Theory and Computation 18, 4186–4202 (2022). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
10.24435/materialscloud:yn-de — Diversifying databases of metal organic frameworks for high-throughput computational screening, by S. Majumdar, S. M. Moosavi, K. M. Jablonka, D. Ongari, B. Smit
Related MARVEL publication:
- S. Majumdar, S. M. Moosavi, K. M. Jablonka, D. Ongari, B. Smit, Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening, ACS Applied Materials & Interfaces 13, 61004 (2021). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:9b-zz — One-shot approach for enforcing piecewise linearity on hybrid functionals: application to band-gap predictions, by J. Yang, S. Falletta, A. Pasquarello
Related MARVEL publication:
- J. Yang, S. Falletta, A. Pasquarello, One-Shot Approach for Enforcing Piecewise Linearity on Hybrid Functionals: Application to Band Gap Predictions, The Journal of Physical Chemistry Letters 13, 3066–3071 (2022). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4

10.24435/materialscloud:3v-pw — Double-Hybrid Density functionals for the condensed phase: gradients, stress tensor, and Auxiliary-Density Matrix Method acceleration, by F. Stein, J. Hutter
Related MARVEL publication:
- T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, M. Brštnik Urban ad Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter, CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations, The Journal of Chemical Physics 152, 194103 (2020). [Open Access URL]
  Group(s): Hutter, Laino, VandeVondele / Project(s): DD4
10.24435/materialscloud:2a-yh — Common workflows for computing material properties using different quantum engines, by S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, G. Pizzi
Related MARVEL publication:
- S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, G. Pizzi, Common workflows for computing material properties using different quantum engines, npj Computational Materials 7, 136 (2021). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD3, DD4, OSP
10.24435/materialscloud:js-me — Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems, by A. Bussy, J. Hutter
Related MARVEL publication:
- A. Bussy, J. Hutter, Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems, Physical Chemistry Chemical Physics 23, 4736–4746 (2021). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
10.24435/materialscloud:r8-tj — First principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states, by A. Bussy, J. Hutter
Related MARVEL publication:
- A. Bussy, J. Hutter, First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states, The Journal of Chemical Physics 155, 034108 (2021). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
10.24435/materialscloud:76-zf — Electronic structure of water from Koopmans-compliant functionals, by J. Moraes De Almeida, N. Linh Nguyen, N. Colonna, W. Chen, C. Rodrigues Miranda, A. Pasquarello, N. Marzari
Related MARVEL publication:
- J. M. d. Almeida, N. L. Nguyen, N. Colonna, W. Chen, C. R. Miranda, A. Pasquarello, N. Marzari, Electronic Structure of Water from Koopmans-Compliant Functionals, Journal of Chemical Theory and Computation 17, 3923–3930 (2021). [Open Access URL]
  Group(s): Marzari, Pasquarello / Project(s): DD4, OSP
10.24435/materialscloud:dz-a0 — Simulating the ghost: quantum dynamics of the solvated electron, by J. Lan, V. Kapil, P. Gasparotto, M. Ceriotti, M. Iannuzzi, V. Rybkin
Related MARVEL publication:
- J. Lan, V. Kapil, P. Gasparotto, M. Ceriotti, M. Iannuzzi, V. V. Rybkin, Simulating the ghost: quantum dynamics of the solvated electron, Nature Communications 12, 766 (2021). [Open Access URL]
  Group(s): Ceriotti, Hutter / Project(s): DD1, DD4
10.24435/materialscloud:8m-6d — Bias free multiobjective active learning for materials design and discovery, by K. M. Jablonka, G. Melpatti Jothiappan, S. Wang, B. Smit, B. Yoo
Related MARVEL publication:
- K. M. Jablonka, G. M. Jothiappan, S. Wang, B. Smit, B. Yoo, Bias free multiobjective active learning for materials design and discovery, Nature Communications 12, 2312 (2021). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:ec-57 — Double-hybrid DFT functionals for the condensed phase: Gaussian and plane waves implementation and evaluation, by F. Stein, J. Hutter, V. V. Rybkin
Related MARVEL publication:
- F. Stein, J. Hutter, V. V. Rybkin, Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation, Molecules 25, 5174 (2020). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
10.5061/dryad.6t1g1jwxr — Data for: Immobilization of molecular catalysts on electrode surfaces using host–guest interactions, by S. D. Tilley, L. Sévery, J. Szczerbiński, M. Taskin, I. Tuncay, F. Nunes, C. Cignarella, G. Tocci, O. Blacque, J. Osterwalder, R. Zenobi, M. Iannuzzi
Related MARVEL publication:
- L. Sévery, J. Szczerbiński, M. Taskin, I. Tuncay, F. Brandalise Nunes, C. Cignarella, G. Tocci, O. Blacque, J. Osterwalder, R. Zenobi, M. Iannuzzi, S. D. Tilley, Immobilization of molecular catalysts on electrode surfaces using host-guest interactions, Nature Chemistry 13, 523–529 (2021). [Open Access URL]
  Group(s): Hutter / Project(s): DD4
github.com/ltalirz/livecoms-atomistic-software — Trends in atomistic simulation software usage, by L. Talirz
Related MARVEL publication:
- L. Talirz, L. M. Ghiringhelli, B. Smit, Trends in Atomistic Simulation Software Usage [Article v1.0], Living Journal of Computational Molecular Science 3, 1483 (2021). [Open Access URL]
  Group(s): Marzari, Pizzi, Smit / Project(s): DD4, OSP
github.com/aiidalab/aiidalab-home — AiiDAlab - Home, by the AiiDAlab team
Related MARVEL publication:
- A. V. Yakutovich, O. S. Kristjan Eimre, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, C. A. Pignedoli, AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows, Computational Materials Science 188, 110165 (2021). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Smit / Project(s): DD4, OSP
10.24435/materialscloud:cc-j6 — A data-driven perspective on the colours of metal-organic frameworks, by K. M. Jablonka, S. M. Moosavi, M. Asgari, C. Ireland, L. Patiny, B. Smit
Related MARVEL publication:
- K. M. Jablonka, S. M. Moosavi, M. Asgari, C. Ireland, L. Patiny, B. Smit, A data-driven perspective on the colours of metal-organic frameworks, Chemical Science 12, 3587–3598 (2021). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:az-b2 — Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds, by N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari
Related MARVEL publication:
- L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari, Materials Cloud, a platform for open computational science, Scientific Data 7, 299 (2020). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
10.24435/materialscloud:z5-ct — Pyrene-based metal organic frameworks, by F. P. Kinik, A. Ortega-Guerrero, D. Ongari, C. P. Ireland, B. Smit
Related MARVEL publication:
- F. P. Kinik, A. Ortega-Guerrero, D. Ongari, C. P. Ireland, B. Smit, Pyrene-based metal organic frameworks: from synthesis to applications, Chemical Society Reviews 50, 3143–3177 (2021). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:21-m1 — Evaluation of photocatalysts for water splitting through combined analysis of surface coverage and energy-level alignment, by Z. Guo, F. Ambrosio, A. Pasquarello
Related MARVEL publication:
- Z. Guo, F. Ambrosio, A. Pasquarello, Evaluation of photocatalysts for water splitting through combined analysis of surface coverage and energy-level alignment, ACS Catalysis 10, 13186–13195 (2020). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4
10.24435/materialscloud:42-fm — Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks, by D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit
Related MARVEL publication:
- D. Ongari, L. Talirz, B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution, ACS Central Science 6, 1898 (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4, OSP
10.24435/materialscloud:ge-at — Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting, by S. Falletta, P. Gono, Z. Guo, S. Kampouri, K. C. Stylianou, A. Pasquarello
Related MARVEL publication:
- S. Falletta, P. Gono, Z. Guo, S. Kampouri, K. C. Stylianou, A. Pasquarello, Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting, Journal of Materials Chemistry A 8, 20493–20502 (2020). [Open Access URL]
  Group(s): Pasquarello, Smit, Stylianou / Project(s): DD4
10.24435/materialscloud:ap-w8 — Charge separation and charge carrier mobility in photocatalytic metal-organic frameworks, by M. Fumanal, A. Ortega-Guerrero, K. M. Jablonka, B. Smit, I. Tavernelli
Related MARVEL publication:
- M. Fumanal, A. Ortega-Guerrero, K. M. Jablonka, B. Smit, I. Tavernelli, Charge Separation and Charge Carrier Mobility in Photocatalytic Metal-Organic Frameworks, Advanced Functional Materials 30, 2003792 (2020). [Open Access URL]
  Group(s): Smit, Tavernelli / Project(s): DD4
10.24435/materialscloud:dq-ey — Using collective knowledge to assign oxidation states, by K. M. Jablonka, D. Ongari, S. M. Moosavi, B. Smit
Related MARVEL publication:
- K. M. Jablonka, D. Ongari, S. M. Moosavi, B. Smit, Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks, Nature Chemistry 13, 771 (2021). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:x5-bb — Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective, by M. Fumanal, C. Corminboeuf, B. Smit, I. Tavernelli
Related MARVEL publication:
- M. Fumanal, C. Corminboeuf, B. Smit, I. Tavernelli, Optical absorption properties of metal-organic frameworks: solid state versus molecular perspective, Physical Chemistry Chemical Physics 22, 19512 (2020). [Open Access URL]
  Group(s): Corminboeuf, Smit, Tavernelli / Project(s): DD4
10.24435/materialscloud:g5-9z — Band alignment at β-Ga₂O₃/III-N (III=Al, Ga) interfaces through hybrid functional calculations, by S. Lyu, A. Pasquarello
Related MARVEL publication:
- S. Lyu, A. Pasquarello, Band alignment at β-Ga₂O₃/III-N (III = Al, Ga) interfaces through hybrid functional calculations, Applied Physics Letters 117, 102103 (2020). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4
10.24435/materialscloud:9p-g7 — Finite-size corrections of defect energy levels involving ionic polarization, by S. Falletta, J. Wiktor, A. Pasquarello
Related MARVEL publication:
- S. Falletta, J. Wiktor, A. Pasquarello, Finite-size corrections of defect energy levels involving ionic polarization, Physical Review B 102, 041115(R) (2020). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4
10.24435/materialscloud:3y-gr — Understanding the diversity of the metal-organic framework ecosystem, by S. M. Moosavi, A. Nandy, K. Maik Jablonka, D. Ongari, J. P. Janet, P. G. Boyd, Y. Lee, B. Smit, H. J. Kulik
Related MARVEL publication:
- S. M. Moosavi, A. Nandy, K. M. Jablonka, D. Ongari, J. P. Janet, P. G. Boyd, Y. Lee, B. Smit, H. Kulik, Understanding the Diversity of the Metal-Organic Framework Ecosystem, Nature Communications 11, 4068 (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2020.0029/v1 — In silico discovery of covalent organic frameworks for carbon capture, by K. S. Deeg, D. D. Borges, D. Ongari, N. Rampal, L. Talirz, A. V. Yakutovich, J. M. Huck, B. Smit
Related MARVEL publication:
- K. S. Deeg, D. D. Borges, D. Ongari, N. Rampal, L. Talirz, A. V. Yakutovich, J. M. Huck, B. Smit, In Silico Discovery of Covalent Organic Frameworks for Carbon Capture, ACS Applied Materials & Interfaces 12, 21559–21568 (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2020.0025/v1 — Energy-based Descriptors for Photo-Catalytically Active Metal-Organic Frameworks Discovery, by M. Fumanal, G. Capano, S. Barthel, B. Smit, I. Tavernelli
Related MARVEL publication:
- M. Fumanal, G. Capano, S. Barthel, B. Smit, I. Tavernelli, Energy-based descriptors for photo-catalytically active metal–organic framework discovery, Journal of Materials Chemistry A 8, 4473 (2020). [Open Access URL]
  Group(s): Smit, Tavernelli / Project(s): DD4
10.24435/materialscloud:2020.0007/v1 — Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation, by G. Bauer, D. Ongari, D. Tiana, P. Gäumann, T. Rohrbach, G. Pareras, M. Tarik, B. Smit, M. Ranocchiari
Related MARVEL publication:
- G. Bauer, D. Ongari, D. Tiana, P. Gäumann, T. Rohrbach, G. Pareras, M. Tarik, B. Smit, M. Ranocchiari, Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation, Nature Communications 11, 1059 (2020). [Open Access URL]
  Group(s): Ranocchiari, Smit / Project(s): DD4
10.24435/materialscloud:2019.0083/v1 — Geometric landscapes for material discovery within energy-structure-function maps, by S. M. Moosavi, H. Xu, L. Chen, A. I. Cooper, B. Smit
Related MARVEL publication:
- S. M. Moosavi, H. L. Xu, L. J. Chen, A. I. Cooper, B. Smit, Geometric landscapes for material discovery within energy-structure-function maps, Chemical Science 11, 5423–5433 (2020). [Open Access URL]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2019.0046/v1 — Can metal–organic frameworks be used for cannabis breathalyzers?, by D. Ongari, Y. M. Liu, B. Smit
Related MARVEL publication:
- 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]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2019.0035/v1 — Electron and Hole Polarons at the BiVO₄–Water Interface, by J. Wiktor, A. Pasquarello
Related MARVEL publication:
- J. Wiktor, A. Pasquarello, Electron and Hole Polarons at the BiVO₄-Water Interface, ACS Applied Materials & Interfaces 11, 18423–18426 (2019). [Open Access URL]
  Group(s): Pasquarello / Project(s): DD4
10.24435/materialscloud:2019.0034/v2 — Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks, by D. Ongari, A. V. Yakutovich, L. Talirz, B. Smit
Related MARVEL publication:
- 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]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2019.0033/v1 — Picture of Wet Electron: A Localized Transient State in Liquid Water, by M. Pizzochero, F. Ambrosio, A. Pasquarello
Related MARVEL publication:
- 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]
  Group(s): Pasquarello, Yazyev / Project(s): DD4
10.24435/materialscloud:2019.0031/v1 — Reaction pathway of oxygen evolution on Pt(1 1 1) revealed through constant Fermi level molecular dynamics, by A. Bouzid, P. Gono, A. Pasquarello
Related MARVEL publication:
- 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]
  Group(s): Pasquarello / Project(s): DD3, DD4
10.24435/materialscloud:2019.0027/v1 — Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina, by Z. Guo, F. Ambrosio, A. Pasquarello
Related MARVEL publication:
- 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]
  Group(s): Pasquarello / Project(s): DD3, DD4
10.24435/materialscloud:2019.0011/v1 — TuTraST data for methane diffusion in IZA structures, by A. Mace, S. Barthel, B. Smit
Related MARVEL publication:
- 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]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2019.0006/v1 — DORI reveals the influence of non-covalent interactions on covalent bonding patterns in molecular crystals under pressure, by B. Meyer, S. Barthel, A. Mace, L. Vannay, B. Guillot, B. Smit, C. Corminboeuf
Related MARVEL publication:
- 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]
  Group(s): Corminboeuf, Smit / Project(s): DD1, DD4
10.24435/materialscloud:2018.0017/v2 — Evaluating charge equilibration methods to generate electrostatic fields in nanoporous materials, by D. Ongari, P. G. Boyd, O. Kadioglu, A. K. Mace, S. Keskin, B. Smit
Related MARVEL publication:
- 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]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2018.0016/v3 — Data-driven design of metal-organic frameworks for wet flue gas CO₂ capture, by 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
Related MARVEL publication:
- 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]
  Group(s): Smit, Stylianou / Project(s): DD4
10.24435/materialscloud:2018.0013/v1 — Generating carbon schwarzites via zeolite-templating, by E. Braun, Y. Lee, S. M. Moosavi, S. Barthel, R. Mercado, I. A. Baburin, D. M. Proserpio, B. Smit
Related MARVEL publication:
- 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]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2018.0011/v3 — Capturing chemical intuition in synthesis of metal-organic frameworks, by S. M. Moosavi, A. Chidambaram, L. Talirz, M. Haranczyk, K. C. Stylianou, B. Smit
Related MARVEL publication:
- 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]
  Group(s): Smit, Stylianou / Project(s): DD4
10.24435/materialscloud:2018.0004/v1 — Improving the Mechanical Stability of Metal-Organic Frameworks Using Chemical Caryatids, by S. M. Moosavi, P. G. Boyd, L. Sarkisov, B. Smit
Related MARVEL publication:
- 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]
  Group(s): Smit / Project(s): DD4
10.24435/materialscloud:2018.0003/v3 — In Silico Design of 2D and 3D Covalent Organic Frameworks for Methane Storage Applications, by R. Mercado, R. Fu, A. V. Yakutovich, L. Talirz, M. Haranczyk, B. Smit
Related MARVEL publications:
- L. Talirz, S. Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T. C. Schulthess, B. Smit, G. Pizzi, N. Marzari, Materials Cloud, a platform for open computational science, Scientific Data 7, 299 (2020). [Open Access URL]
  Group(s): Marzari, Passerone, Pizzi, Schulthess, Smit, VandeVondele / Project(s): DD4, OSP, HPC
- 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]
  Group(s): Smit, Pizzi / Project(s): DD4, OSP