LSMO Publications

Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning

H. Park; S. Majumdar; X. Zhang; J. Kim; B. Smit 

Digital Discovery. 2024-03-12. DOI : 10.1039/d4dd00010b.

Leveraging large language models for predictive chemistry

K. M. Jablonka; P. Schwaller; A. Ortega-Guerrero; B. Smit 

Nature Machine Intelligence. 2024-02-06. DOI : 10.1038/s42256-023-00788-1.

A diversity-driven discovery of potential nanoporous materials for energy-related applications

S. Majumdar / B. Smit (Dir.)  

Lausanne, EPFL, 2024. 

Harnessing Porous Materials for Efficient Gas Capture: A Computational Exploration of Structure, Function, and Workflow Automation

M. J. Pougin / B. Smit (Dir.)  

Lausanne, EPFL, 2024. 

Predicting Ion Diffusion from the Shape of Potential Energy Landscapes

H. Gustafsson; M. Kozdra; B. Smit; S. Barthel; A. Mace 

Journal Of Chemical Theory And Computation. 2023-12-19. Vol. 20, num. 1, p. 18-29. DOI : 10.1021/acs.jctc.3c01005.

Hydrogen production by waste tire recycling by photo-pyrolysis

W. O. Silva; B. Nagar; D. Ellersiek; L. S. Bondaz; J. Espin et al. 

Sustainable Energy & Fuels. 2023-11-07. Vol. 7, num. 24, p. 5693-5703. DOI : 10.1039/d3se01319g.

Post-Synthetic Covalent Grafting of Amines to NH2-MOF for Post-Combustion Carbon Capture

A. Justin; J. Espin; M. J. Pougin; D. Stoian; T. M. Schertenleib et al. 

Advanced Functional Materials. 2023-11-03. DOI : 10.1002/adfm.202307430.

Crystallization of FAPbI3: Polytypes and stacking faults

P. Ahlawat 

Journal Of Chemical Physics. 2023-10-21. Vol. 159, num. 15, p. 151102. DOI : 10.1063/5.0165285.

14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon

K. M. Jablonka; Q. Ai; A. Al-Feghali; S. Badhwar; J. D. Bocarsly et al. 

Digital Discovery. 2023-10-09. Vol. 2, num. 5, p. 1233-1250. DOI : 10.1039/d3dd00113j.

A Rapidly Responsive Sensor for Wireless Detection of Early and Mature Microbial Biofilms

A. Shafaat; J. F. Gonzalez-Martinez; W. O. Silva; A. Lesch; B. Nagar et al. 

Angewandte Chemie-International Edition. 2023-08-25.  p. e202308181. DOI : 10.1002/anie.202308181.

Biomass to energy: a machine learning model for optimum gasification pathways

M. V. Gil; K. M. Jablonka; S. Garcia; C. Pevida; B. Smit 

Digital Discovery. 2023-08-08. Vol. 2, num. 4, p. 929-940. DOI : 10.1039/d3dd00079f.

Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces

L. Gan; M. T. Nord; J. M. Lessard; N. Q. Tufts; A. Chidambaram et al. 

Journal Of The American Chemical Society. 2023-06-20. DOI : 10.1021/jacs.3c02019.

A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture

E. Moubarak; S. M. Moosavi; C. Charalambous; S. Garcia; B. Smit 

Industrial & Engineering Chemistry Research. 2023-06-20. Vol. 62, num. 26, p. 10252-10265. DOI : 10.1021/acs.iecr.3c01358.

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

B. Mourino; K. M. Jablonka; A. Ortega-Guerrero; B. Smit 

Advanced Functional Materials. 2023-05-26. DOI : 10.1002/adfm.202301594.

Tandem Hydroformylation-Aldol Condensation Reaction Enabled by Zn-MOF-74

P. Gaeumann; T. Rohrbach; L. Artiglia; D. Ongari; B. Smit et al. 

Chemistry-A European Journal. 2023-05-19. DOI : 10.1002/chem.202300939.

Toward Superior Hydroisomerization Catalysts through Thermodynamic Optimization

J. E. Schmidt; B. Smit; C-Y. Chen; D. Xie; T. L. M. Maesen 

Acs Catalysis. 2023-05-01.  p. 6710-6720. DOI : 10.1021/acscatal.3c00391.

A multi-modal pre-training transformer for universal transfer learning in metal-organic frameworks

Y. Kang; H. Park; B. Smit; J. Kim 

Nature Machine Intelligence. 2023-03-13. Vol. 5, num. 3, p. 309-318. DOI : 10.1038/s42256-023-00628-2.

Metal-organic framework-based oxygen carriers with antioxidant activity resulting from the incorporation of gold nanozymes

X. Liu; N. P. Domingues; E. Oveisi; C. Coll-Satue; M. M. T. Jansman et al. 

Biomaterials Science. 2023-02-07. DOI : 10.1039/d2bm01405j.

Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks

H. Jiang; S. M. Moosavi; J. Czaban-Jozwiak; B. Torre; A. Shkurenko et al. 

Matter. 2023-01-04. Vol. 6, num. 1, p. 285-295. DOI : 10.1016/j.matt.2022.10.004.

How to Decarbonize Our Energy Systems: Process-Informed Design of New Materials for Carbon Capture

S. Garcia; B. Smit 

Chemie Ingenieur Technik. 2023-01-03. DOI : 10.1002/cite.202200179.

Toward data-driven materials design: From atoms to pilot plants

K. M. Jablonka / B. Smit (Dir.)  

Lausanne, EPFL, 2023. 

Process-informed adsorbent design guidelines for direct air capture

J. Young; F. Mcilwaine; B. Smit; S. Garcia; M. van der Spek 

Chemical Engineering Journal. 2022-12-23. Vol. 456, p. 141035. DOI : 10.1016/j.cej.2022.141035.

Using genetic algorithms to systematically improve the synthesis conditions of Al-PMOF

N. P. Domingues; S. M. Moosavi; L. Talirz; K. M. Jablonka; C. P. Ireland et al. 

Communications Chemistry. 2022-12-10. Vol. 5, num. 1, p. 170. DOI : 10.1038/s42004-022-00785-2.

A data-science approach to predict the heat capacity of nanoporous materials

S. M. Moosavi; B. A. Novotny; D. Ongari; E. Moubarak; M. Asgari et al. 

Nature Materials. 2022-10-13. DOI : 10.1038/s41563-022-01374-3.

SELFIES and the future of molecular string representations

M. Krenn; Q. Ai; S. Barthel; N. Carson; A. Frei et al. 

Patterns. 2022-09-09. Vol. 3, num. 9, p. 100588. DOI : 10.1016/j.patter.2022.100588.

Reply to “Inconsistencies in the specific nucleobase pairing motif prone to photodimerization in a MOF nanoreactor”

S. L. Anderson; P. G. Boyd; A. Gladysiak; T. N. Nguyen; R. G. Palgrave et al. 

Nature Communications. 2022-08-02. Vol. 13, num. 1, p. 4486. DOI : 10.1038/s41467-022-30193-y.

Tandem Pauson-Khand Reaction Using Carbon Dioxide as the C1-Source

S. Shyshkanov; D. V. Vasilyev; K. A. Abhyankar; K. C. Stylianou; P. J. Dyson 

European Journal Of Inorganic Chemistry. 2022-05-31. Vol. 2022, num. 18, p. e202200037. DOI : 10.1002/ejic.202200037.

Characterization of Chemisorbed Species and Active Adsorption Sites in Mg-Al Mixed Metal Oxides for High-Temperature CO2 Capture

A. Lund; G. Manohara; A-Y. Song; K. M. Jablonka; C. P. Ireland et al. 

Chemistry Of Materials. 2022-05-10. Vol. 34, num. 9, p. 3893-3901. DOI : 10.1021/acs.chemmater.1c03101.

Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br

H. Xu; R. Cabriolu; B. Smit 

Journal Of Chemical Theory And Computation. 2022-05-10. Vol. 18, num. 5, p. 2826-2835. DOI : 10.1021/acs.jctc.2c00094.

Making the collective knowledge of chemistry open and machine actionable

K. M. Jablonka; L. Patiny; B. Smit 

Nature Chemistry. 2022-04-01. Vol. 14, num. 4, p. 365-376. DOI : 10.1038/s41557-022-00910-7.

Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal-Organic Frameworks

D. Ongari; L. Talirz; K. M. Jablonka; D. W. Siderius; B. Smit 

Journal Of Chemical And Engineering Data. 2022-02-17. Vol. 67, num. 7, p. 1743-1756. DOI : 10.1021/acs.jced.1c00958.

Making Molecules Vibrate: Interactive Web Environment for the Teaching of Infrared Spectroscopy

K. M. Jablonka; L. Patiny; B. Smit 

Journal Of Chemical Education. 2022-02-08. Vol. 99, num. 2, p. 561-569. DOI : 10.1021/acs.jchemed.1c01101.

Simultaneous mass spectrometry analysis of cisplatin with oligonucleotide-peptide mixtures: implications for the mechanism of action

F. Mansouri; L. Patiny; D. Ortiz; L. Menin; C. A. Davey et al. 

Journal Of Biological Inorganic Chemistry. 2022-01-22. Vol. 27, p. 239–248. DOI : 10.1007/s00775-022-01924-9.

Recent Progress in Adsorptive Removal of Water Pollutants by Metal-Organic Frameworks

M. Beydaghdari; F. H. Saboor; A. Babapoor; M. Asgari 

Chemnanomat. 2022. Vol. 8, num. 2, p. e202100400. DOI : 10.1002/cnma.202100400.

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

S. Majumdar; S. M. Moosavi; K. M. Jablonka; D. Ongari; B. Smit 

Acs Applied Materials & Interfaces. 2021-12-15. Vol. 13, num. 51, p. 61004–61014. DOI : 10.1021/acsami.1c16220.

Long decay length of magnon-polarons in BiFeO3/La0.67Sr0.33MnO3 heterostructures

J. Zhang; M. Chen; J. Chen; K. Yamamoto; H. Wang et al. 

Nature Communications. 2021-12-14. Vol. 12, num. 1, p. 7258. DOI : 10.1038/s41467-021-27405-2.

Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks

F. P. Kinik; A. Ortega-Guerrero; F. M. Ebrahim; C. P. Ireland; O. Kadioglu et al. 

Acs Applied Materials & Interfaces. 2021-12-08. Vol. 13, num. 48, p. 57118-57131. DOI : 10.1021/acsami.1c16464.

Efficient production of polymer-grade propylene from the propane/ propylene binary mixture using Cu-MOF-74 framework

H. Abedini; M. Asgari; M. W. Coull; A. Shariati; M. R. Khosravi-Nikou 

Separation And Purification Technology. 2021-12-01. Vol. 276, p. 119172. DOI : 10.1016/j.seppur.2021.119172.

Common workflows for computing material properties using different quantum engines

S. P. Huber; E. Bosoni; M. Bercx; J. Bröder; A. Degomme et al. 

npj Computational Materials. 2021-08-19. Vol. 7, num. 1, p. 136. DOI : 10.1038/s41524-021-00594-6.

Proximity-Induced Novel Ferromagnetism Accompanied with Resolute Metallicity in NdNiO3 Heterostructure

M. Caputo; Z. Ristic; R. S. Dhaka; T. Das; Z. Wang et al. 

Advanced Science. 2021-08-11.  p. 2101516. DOI : 10.1002/advs.202101516.

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

K. M. Jablonka; D. Ongari; S. M. Moosavi; B. Smit 

Nature Chemistry. 2021-07-05. Vol. 13, p. 771–777. DOI : 10.1038/s41557-021-00717-y.

Participatory research to monitor lake water pollution

R. Aronoff; A. Dussuet; R. Erismann; S. Erismann; L. Patiny et al. 

Ecological Solutions And Evidence. 2021-07-01. Vol. 2, num. 3, p. e12094. DOI : 10.1002/2688-8319.12094.

Multiscale Modeling Strategy of 2D Covalent Organic Frameworks Confined at an Air-Water Interface

A. Ortega-Guerrero; H. Sahabudeen; A. Croy; A. Dianat; R. Dong et al. 

Acs Applied Materials & Interfaces. 2021-06-09. Vol. 13, num. 22, p. 26411-26420. DOI : 10.1021/acsami.1c05967.

Multilevel screening of computation-ready, experimental metal-organic frameworks for natural gas purification

Z. Li; Y. Zhang; B. Liu; G. Chen; B. Smit 

Aiche Journal. 2021-04-23. Vol. 67, num. 7, p. e17279. DOI : 10.1002/aic.17279.

Toward smart carbon capture with machine learning

M. Rahimi; S. M. Moosavi; B. Smit; T. A. Hatton 

Cell Reports Physical Science. 2021-04-21. Vol. 2, num. 4, p. 100396. DOI : 10.1016/j.xcrp.2021.100396.

Bias free multiobjective active learning for materials design and discovery

K. M. Jablonka; G. M. Jothiappan; S. Wang; B. Smit; B. Yoo 

Nature Communications. 2021-04-19. Vol. 12, num. 1, p. 2312. DOI : 10.1038/s41467-021-22437-0.

Buffered Coordination Modulation as a Means of Controlling Crystal Morphology and Molecular Diffusion in an Anisotropic Metal-Organic Framework

K. A. Colwell; M. N. Jackson; R. M. Torres-Gavosto; S. Jawahery; B. Vlaisavljevich et al. 

Journal Of The American Chemical Society. 2021-04-07. Vol. 143, num. 13, p. 5044-5052. DOI : 10.1021/jacs.1c00136.

Organic Spacers in 2D Perovskites: General Trends and Structure-Property Relationships from Computational Studies

F. Jahanbakhshi; M. Mladenovic; M. Dankl; A. Boziki; P. Ahlawat et al. 

Helvetica Chimica Acta. 2021-04-07. Vol. 104, num. 4, p. e2000232. DOI : 10.1002/hlca.202000232.

Enhanced Visible-Light-Driven Hydrogen Production through MOF/MOF Heterojunctions

S. Kampouri; F. M. Ebrahim; M. Fumanal; M. Nord; P. A. Schouwink et al. 

Acs Applied Materials & Interfaces. 2021-03-31. Vol. 13, num. 12, p. 14239-14247. DOI : 10.1021/acsami.0c23163.

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

K. M. Jablonka; S. M. Moosavi; M. Asgari; C. Ireland; L. Patiny et al. 

Chemical Science. 2021-03-14. Vol. 12, num. 10, p. 3587-3598. DOI : 10.1039/d0sc05337f.

Robust metal-organic frameworks for dry and wet biogas upgrading

A. Chidambaram; D. H. Le; J. A. R. Navarro; K. C. Stylianou 

Applied Materials Today. 2021-03-01. Vol. 22, p. 100933. DOI : 10.1016/j.apmt.2020.100933.

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

A. Yakutovich; K. Eimre; O. Schutt; L. Talirz; C. S. Adorf et al. 

Computational Materials Science. 2021-02-15. Vol. 188, p. 110165. DOI : 10.1016/j.commatsci.2020.110165.

Pyrene-based metal organic frameworks: from synthesis to applications

F. P. Kinik; A. A. Ortega Guerrero; D. Ongari; C. P. Ireland; B. Smit 

Chemical Society Reviews. 2021-01-21. Vol. 50, num. 5, p. 3143-3177. DOI : 10.1039/D0CS00424C.

Color-tunable emitter material

F. Ebrahim; C. P. Ireland; B. Smit 



Computational studies for the description of electronic and optical properties for photocatalysis in Metal Organic Frameworks

A. A. Ortega Guerrero / B. Smit (Dir.)  

Lausanne, EPFL, 2021. 

Can we systematically screen millions of chemical structures for cost-effective carbon capture?

C. Charalambou; F. Mcilwaine; E. Moubarak; B. Smit; S. Garcia 

Boletin Del Grupo Espanol Del Carbon. 2021-01-01. num. 61, p. 14-18.

Inorganic and Metal-Organic Heterogeneous Catalysts for Hydrogen Energy Applications

F. P. Uran / B. Smit (Dir.)  

Lausanne, EPFL, 2021. 

Luminescent, porous, metal-organic crystals: Design, synthesis, and applications

F. Ebrahim / B. Smit; C. P. Ireland (Dir.)  

Lausanne, EPFL, 2021. 

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

D. Ongari; L. Talirz; B. Smit 

Acs Central Science. 2020-11-25. Vol. 6, num. 11, p. 1890-1900. DOI : 10.1021/acscentsci.0c00988.

Direct, Mediated, and Delayed Intramolecular Singlet Fission Mechanism in Donor-Acceptor Copolymers

M. Fumanal; C. Corminboeuf 

Journal Of Physical Chemistry Letters. 2020-11-19. Vol. 11, num. 22, p. 9788-9794. DOI : 10.1021/acs.jpclett.0c03076.

Unraveling the synergy between metal-organic frameworks and co-catalysts in photocatalytic water splitting

S. Falletta; P. Gono; Z. Guo; S. Kampouri; K. C. Stylianou et al. 

Journal Of Materials Chemistry A. 2020-10-21. Vol. 8, num. 39, p. 20493-20502. DOI : 10.1039/d0ta06028c.

Vapor-assisted deposition of highly efficient, stable black-phase FAPbI(3) perovskite solar cells

H. Lu; Y. Liu; P. Ahlawat; A. Mishra; W. R. Tress et al. 

Science. 2020-10-02. Vol. 370, num. 6512, p. eabb898574. DOI : 10.1126/science.abb8985.

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

M. Fumanal; C. Corminboeuf; B. Smit; I. Tavernelli 

Physical Chemistry Chemical Physics. 2020-09-21. Vol. 22, num. 35, p. 19512-19521. DOI : 10.1039/d0cp03899g.

Unravelling the structural complexity and photophysical properties of adamantyl-based layered hybrid perovskites

F. Jahanbakhshi; M. Mladenovic; E. Kneschaurek; L. Merten; M. C. Gelvez-Rueda et al. 

Journal Of Materials Chemistry A. 2020-09-14. Vol. 8, num. 34, p. 17732-17740. DOI : 10.1039/d0ta05022a.

AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

S. P. Huber; S. Zoupanos; M. Uhrin; L. Talirz; L. Kahle et al. 

Scientific Data. 2020-09-08. Vol. 7, num. 1, p. 300. DOI : 10.1038/s41597-020-00638-4.

A recyclable metal-organic framework for ammonia vapour adsorption

Tu N Nguyen; I. M. Harreschou; J-H. Lee; K. C. Stylianou; D. W. Stephan 

Chemical Communications. 2020-08-28. Vol. 56, num. 67, p. 9600-9603. DOI : 10.1039/d0cc00741b.

Near-Enantiopure Trimerization of 9-Ethynylphenanthrene on a Chiral Metal Surface

S. Stolz; A. V. Yakutovich; J. Prinz; T. Dienel; C. A. Pignedoli et al. 

Angewandte Chemie-International Edition. 2020-08-13. Vol. 59, num. 41, p. 18179-18183. DOI : 10.1002/anie.202006844.

Preparation of Highly Porous Metal-Organic Framework Beads for Metal Extraction from Liquid Streams

S. Yang; L. Peng; O. A. Syzgantseva; O. Trukhina; I. Kochetygov et al. 

Journal Of The American Chemical Society. 2020-08-05. Vol. 142, num. 31, p. 13415-13425. DOI : 10.1021/jacs.0c02371.

Formamidinium-Based Dion-Jacobson Layered Hybrid Perovskites: Structural Complexity and Optoelectronic Properties

M. C. Gelvez-Rueda; P. Ahlawat; L. Merten; F. Jahanbakhshi; M. Mladenovic et al. 

Advanced Functional Materials. 2020-07-19.  p. 2003428. DOI : 10.1002/adfm.202003428.

CO(2)Methanation via Amino Alcohol Relay Molecules Employing a Ruthenium Nanoparticle/Metal Organic Framework Catalyst

X. Cui; S. Shyshkanov; T. N. Nguyen; A. Chidambaram; Z. Fei et al. 

Angewandte Chemie-International Edition. 2020-07-10. Vol. 59, num. 38, p. 16371-16375. DOI : 10.1002/anie.202004618.

Sustainable Capture of Aromatic Volatile Organic Compounds by a Pyrene-Based Metal-Organic Framework under Humid Conditions

S. Sudan; A. Gladysiak; B. Valizadeh; J-H. Lee; K. C. Stylianou 

Inorganic Chemistry. 2020-07-06. Vol. 59, num. 13, p. 9029-9036. DOI : 10.1021/acs.inorgchem.0c00883.

Design of lanthanide-based metal-organic frameworks with enhanced near-infrared emission

T. N. Nguyen; S. V. Eliseeva; A. Gladysiak; S. Petoud; K. C. Stylianou 

Journal Of Materials Chemistry A. 2020-05-28. Vol. 8, num. 20, p. 10188-10192. DOI : 10.1039/d0ta01677b.

In Silico Discovery of Covalent Organic Frameworks for Carbon Capture

K. S. Deeg; D. D. Borges; D. Ongari; N. Rampal; L. Talirz et al. 

Acs Applied Materials & Interfaces. 2020-05-13. Vol. 12, num. 19, p. 21559-21568. DOI : 10.1021/acsami.0c01659.

A Highly Water-Stable meta-Carborane-Based Copper Metal-Organic Framework for Efficient High-Temperature Butanol Separation

L. Gan; A. Chidambaram; P. G. Fonquernie; M. E. Light; D. Choquesillo-Lazarte et al. 

Journal Of The American Chemical Society. 2020-05-06. Vol. 142, num. 18, p. 8299-8311. DOI : 10.1021/jacs.0c01008.

Taking lanthanides out of isolation: tuning the optical properties of metal-organic frameworks

S. L. Anderson; D. Tiana; C. P. Ireland; G. Capano; M. Fumanal et al. 

Chemical Science. 2020-04-28. Vol. 11, num. 16, p. 4164-4170. DOI : 10.1039/d0sc00740d.

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

F. P. Kinik; T. N. Nguyen; M. Mensi; C. P. Ireland; K. C. Stylianou et al. 

Chemcatchem. 2020-04-06. Vol. 12, num. 10, p. 2833-2839. DOI : 10.1002/cctc.202000150.

Tuning ferromagnetism at room temperature by visible light

B. Nafradi; P. Szirmai; M. Spina; A. Pisoni; X. Mettan et al. 

Proceedings Of The National Academy Of Sciences Of The United States Of America. 2020-03-24. Vol. 117, num. 12, p. 6417-6423. DOI : 10.1073/pnas.1915370117.

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

G. Bauer; D. Ongari; D. Tiana; P. Gäumann; T. Rohrbach et al. 

Nature Communications. 2020-02-26. Vol. 11, num. 1, p. s41467-020-14828-6. DOI : 10.1038/s41467-020-14828-6.

On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

G. Capano; F. Ambrosio; S. Kampouri; K. C. Stylianou; A. Pasquarello et al. 

Journal Of Physical Chemistry C. 2020-02-20. Vol. 124, num. 7, p. 4065-4072. DOI : 10.1021/acs.jpcc.9b09453.

A novel integrated Cr(vi) adsorption–photoreduction system using MOF@polymer composite beads

B. Valizadeh; T. N. Nguyen; S. Kampouri; D. T. Sun; M. D. Mensi et al. 

Journal of Materials Chemistry. 2020. Vol. A8, num. 19, p. 9629-9637. DOI : 10.1039/D0TA01046D.

Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework

A. Ortega-Guerrero; M. Fumanal; G. Capano; I. Tavernelli; B. Smit 

Chemistry of Materials. 2020. Vol. 32, num. 10, p. 4194-4204. DOI : 10.1021/acs.chemmater.0c00356.

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

A. A. Ortega Guerrero; M. Fumanal Quintana; G. Capano; B. Smit 

The Journal of Physical Chemistry. 2020. Vol. 124, num. 39, p. 21751-21760. DOI : 10.1021/acs.jpcc.0c06885.

Geometric landscapes for material discovery within energy–structure–function maps

S. M. Moosavi; H. Xu; L. Chen; A. I. Cooper; B. Smit 

Chemical Science. 2020. Vol. 11, num. 21, p. 5423-5433. DOI : 10.1039/D0SC00049C.

Understanding the diversity of the metal-organic framework ecosystem

S. M. Moosavi; A. Nandy; K. M. Jablonka; D. Ongari; J. P. Janet et al. 

Nature Communications. 2020. Vol. 11, num. 4068, p. 1-10. DOI : 10.1038/s41467-020-17755-8.

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

S. M. Moosavi; K. M. Jablonka; B. Smit 

Journal of the American Chemical Society. 2020. Vol. 142, num. 48, p. 20273–20287. DOI : 10.1021/jacs.0c09105.

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

J. Maul; D. Ongari; S. M. Moosavi; B. Smit; A. Erba 

The Journal of Physical Chemistry Letters. 2020. Vol. 11, num. 20, p. 8543-8548. DOI : 10.1021/acs.jpclett.0c02762.

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

K. M. Jablonka; D. Ongari; S. M. Moosavi; B. Smit 

Chemical Reviews. 2020. Vol. 120, num. 16, p. 8066-8129. DOI : 10.1021/acs.chemrev.0c00004.

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

M. Fumanal; A. Ortega‐Guerrero; K. M. Jablonka; B. Smit; I. Tavernelli 

Advanced Functional Materials. 2020.  p. 2003792. DOI : 10.1002/adfm.202003792.

Energy-based descriptors for photo-catalytically active metal–organic framework discovery

M. Fumanal; G. Capano; S. Barthel; B. Smit; I. Tavernelli 

Journal of Materials Chemistry. 2020. Vol. A8, num. 8, p. 4473-4482. DOI : 10.1039/C9TA13506E.

Degradation of plastic materials into terephthalic acid (tpa), ethylene glycol and/or other monomers that form the plastic materials

S. L. Anderson; C. P. Ireland; B. Smit; K. Stylianou 

CN113498408; US2022153674; JP2022521503; MX2021010282; EP3931172; KR20210133991; CN113498408; CA3130569; WO2020173961.


Light-active Metal-Organic Frameworks for Photocatalytic Hydrogen Evolution.

S. Kampouri / B. Smit; K. Stylianou (Dir.)  

Lausanne, EPFL, 2020. 

Shape Engineering of Metal-Organic Frameworks via MOF@Polymer Composite Fabrication

B. Valizadeh / B. Smit; K. Stylianou (Dir.)  

Lausanne, EPFL, 2020. 

Accelerated Discovery of Metal-Organic Frameworks (MOFs) For Energy Related Applications

A. Chidambaram / B. Smit; K. Stylianou (Dir.)  

Lausanne, EPFL, 2020. 

Advancing computational and data-driven methods for the design and discovery of nanoporous materials

S. Moosavi / B. Smit (Dir.)  

Lausanne, EPFL, 2020. 

Metal organic frameworks and methods for using thereof

K. Stylianou; B. Smit; F. Ebrahim; N. T. Nguyen; S. Shyshkanov et al. 


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

P. G. Boyd; A. Chidambaram; E. Garcia-Diez; C. P. Ireland; T. D. Daff et al. 

Nature. 2019-12-12. Vol. 576, num. 7786, p. 253-256. DOI : 10.1038/s41586-019-1798-7.

Discovery of a self-healing catalyst for the hydrolytic dehydrogenation of ammonia borane

F. P. Kinik; T. N. Nguyen; E. Oveisi; B. Valizadeh; F. M. Ebrahim et al. 

Journal Of Materials Chemistry A. 2019-11-07. Vol. 7, num. 41, p. 23830-23837. DOI : 10.1039/c9ta02123j.

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

D. Ongari; A. V. Yakutovich; L. Talirz; B. Smit 

ACS Central Science. 2019-10-23. Vol. 5, num. 10, p. 1663-1675. DOI : 10.1021/acscentsci.9b00619.

Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

M. Witman; B. Wright; B. Smit 

Journal Of Physical Chemistry Letters. 2019-10-03. Vol. 10, num. 19, p. 5929-5934. DOI : 10.1021/acs.jpclett.9b02449.

Applicability of Tail Corrections in the Molecular Simulations of Porous Materials

K. M. Jablonka; D. Ongari; B. Smit 

Journal Of Chemical Theory And Computation. 2019-10-01. Vol. 15, num. 10, p. 5635-5641. DOI : 10.1021/acs.jctc.9b00586.