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Deep learning-based recommendation system for metal-organic frameworks (MOFs)
Digital Discovery. 2024-06-10. DOI : 10.1039/d4dd00116h.Inverse design of metal-organic frameworks for direct air capture of CO2via deep reinforcement learning
Digital Discovery. 2024-03-12. DOI : 10.1039/d4dd00010b.Leveraging large language models for predictive chemistry
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
Lausanne, EPFL, 2024.Post-Synthetic Covalent Grafting of Amines to NH2-MOF for Post-Combustion Carbon Capture
Advanced Functional Materials. 2024. Vol. 34, num. 7, p. 2307430. DOI : 10.1002/adfm.202307430.Harnessing Porous Materials for Efficient Gas Capture: A Computational Exploration of Structure, Function, and Workflow Automation
Lausanne, EPFL, 2024.Predicting Ion Diffusion from the Shape of Potential Energy Landscapes
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
Sustainable Energy & Fuels. 2023-11-07. Vol. 7, num. 24, p. 5693-5703. DOI : 10.1039/d3se01319g.14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon
Digital Discovery. 2023-10-09. Vol. 2, num. 5, p. 1233-1250. DOI : 10.1039/d3dd00113j.Biomass to energy: a machine learning model for optimum gasification pathways
Digital Discovery. 2023-08-08. Vol. 2, num. 4, p. 929-940. DOI : 10.1039/d3dd00079f.A Robust Framework for Generating Adsorption Isotherms to Screen Materials for Carbon Capture
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
Advanced Functional Materials. 2023-05-26. DOI : 10.1002/adfm.202301594.Tandem Hydroformylation-Aldol Condensation Reaction Enabled by Zn-MOF-74
Chemistry-A European Journal. 2023-05-19. DOI : 10.1002/chem.202300939.Toward Superior Hydroisomerization Catalysts through Thermodynamic Optimization
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
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
Biomaterials Science. 2023-02-07. DOI : 10.1039/d2bm01405j.Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks
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
Chemie Ingenieur Technik. 2023-01-03. DOI : 10.1002/cite.202200179.Crystallization of FAPbI3: Polytypes and stacking faults
Journal Of Chemical Physics. 2023-10-21. Vol. 159, num. 15, p. 151102. DOI : 10.1063/5.0165285.A Rapidly Responsive Sensor for Wireless Detection of Early and Mature Microbial Biofilms
Angewandte Chemie-International Edition. 2023-08-25. p. e202308181. DOI : 10.1002/anie.202308181.Biomimetic Photodegradation of Glyphosate in Carborane-Functionalized Nanoconfined Spaces
Journal Of The American Chemical Society. 2023-06-20. DOI : 10.1021/jacs.3c02019.Toward data-driven materials design: From atoms to pilot plants
Lausanne, EPFL, 2023.Process-informed adsorbent design guidelines for direct air capture
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
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
Nature Materials. 2022-10-13. DOI : 10.1038/s41563-022-01374-3.SELFIES and the future of molecular string representations
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”
Nature Communications. 2022-08-02. Vol. 13, num. 1, p. 4486. DOI : 10.1038/s41467-022-30193-y.Characterization of Chemisorbed Species and Active Adsorption Sites in Mg-Al Mixed Metal Oxides for High-Temperature CO2 Capture
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
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
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
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
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
Journal Of Biological Inorganic Chemistry. 2022-01-22. Vol. 27, p. 239–248. DOI : 10.1007/s00775-022-01924-9.Tandem Pauson-Khand Reaction Using Carbon Dioxide as the C1-Source
European Journal Of Inorganic Chemistry. 2022-05-31. Vol. 2022, num. 18, p. e202200037. DOI : 10.1002/ejic.202200037.Recent Progress in Adsorptive Removal of Water Pollutants by Metal-Organic Frameworks
Chemnanomat. 2022. Vol. 8, num. 2, p. e202100400. DOI : 10.1002/cnma.202100400.Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening
Acs Applied Materials & Interfaces. 2021-12-15. Vol. 13, num. 51, p. 61004–61014. DOI : 10.1021/acsami.1c16220.Toward Optimal Photocatalytic Hydrogen Generation from Water Using Pyrene-Based Metal-Organic Frameworks
Acs Applied Materials & Interfaces. 2021-12-08. Vol. 13, num. 48, p. 57118-57131. DOI : 10.1021/acsami.1c16464.Common workflows for computing material properties using different quantum engines
npj Computational Materials. 2021-08-19. Vol. 7, num. 1, p. 136. DOI : 10.1038/s41524-021-00594-6.Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks
Nature Chemistry. 2021-07-05. Vol. 13, p. 771–777. DOI : 10.1038/s41557-021-00717-y.Participatory research to monitor lake water pollution
Ecological Solutions And Evidence. 2021-07-01. Vol. 2, num. 3, p. e12094. DOI : 10.1002/2688-8319.12094.Multilevel screening of computation-ready, experimental metal-organic frameworks for natural gas purification
Aiche Journal. 2021-04-23. Vol. 67, num. 7, p. e17279. DOI : 10.1002/aic.17279.Toward smart carbon capture with machine learning
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
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
Journal Of The American Chemical Society. 2021-04-07. Vol. 143, num. 13, p. 5044-5052. DOI : 10.1021/jacs.1c00136.Enhanced Visible-Light-Driven Hydrogen Production through MOF/MOF Heterojunctions
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
Chemical Science. 2021-03-14. Vol. 12, num. 10, p. 3587-3598. DOI : 10.1039/d0sc05337f.AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows
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
Chemical Society Reviews. 2021-01-21. Vol. 50, num. 5, p. 3143-3177. DOI : 10.1039/D0CS00424C.Understanding & Application Driven Design of Metal-Organic Frameworks for Carbon Capture
2021.Color-tunable emitter material
WO2021234100.
2021.Long decay length of magnon-polarons in BiFeO3/La0.67Sr0.33MnO3 heterostructures
Nature Communications. 2021-12-14. Vol. 12, num. 1, p. 7258. DOI : 10.1038/s41467-021-27405-2.Computational studies for the description of electronic and optical properties for photocatalysis in Metal Organic Frameworks
Lausanne, EPFL, 2021.Efficient production of polymer-grade propylene from the propane/ propylene binary mixture using Cu-MOF-74 framework
Separation And Purification Technology. 2021-12-01. Vol. 276, p. 119172. DOI : 10.1016/j.seppur.2021.119172.Can we systematically screen millions of chemical structures for cost-effective carbon capture?
Boletin Del Grupo Espanol Del Carbon. 2021-01-01. num. 61, p. 14-18.Inorganic and Metal-Organic Heterogeneous Catalysts for Hydrogen Energy Applications
Lausanne, EPFL, 2021.Proximity-Induced Novel Ferromagnetism Accompanied with Resolute Metallicity in NdNiO3 Heterostructure
Advanced Science. 2021-08-11. p. 2101516. DOI : 10.1002/advs.202101516.Multiscale Modeling Strategy of 2D Covalent Organic Frameworks Confined at an Air-Water Interface
Acs Applied Materials & Interfaces. 2021-06-09. Vol. 13, num. 22, p. 26411-26420. DOI : 10.1021/acsami.1c05967.Robust metal-organic frameworks for dry and wet biogas upgrading
Applied Materials Today. 2021-03-01. Vol. 22, p. 100933. DOI : 10.1016/j.apmt.2020.100933.Luminescent, porous, metal-organic crystals: Design, synthesis, and applications
Lausanne, EPFL, 2021.Organic Spacers in 2D Perovskites: General Trends and Structure-Property Relationships from Computational Studies
Helvetica Chimica Acta. 2021-04-07. Vol. 104, num. 4, p. e2000232. DOI : 10.1002/hlca.202000232.Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution
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
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
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
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
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
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
Scientific Data. 2020-09-08. Vol. 7, num. 1, p. 300. DOI : 10.1038/s41597-020-00638-4.Near-Enantiopure Trimerization of 9-Ethynylphenanthrene on a Chiral Metal Surface
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
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
Advanced Functional Materials. 2020-07-19. p. 2003428. DOI : 10.1002/adfm.202003428.In Silico Discovery of Covalent Organic Frameworks for Carbon Capture
Acs Applied Materials & Interfaces. 2020-05-13. Vol. 12, num. 19, p. 21559-21568. DOI : 10.1021/acsami.0c01659.Taking lanthanides out of isolation: tuning the optical properties of metal-organic frameworks
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
Chemcatchem. 2020-04-06. Vol. 12, num. 10, p. 2833-2839. DOI : 10.1002/cctc.202000150.Metal-organic frameworks as kinetic modulators for branched selectivity in hydroformylation
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
Journal Of Physical Chemistry C. 2020-02-20. Vol. 124, num. 7, p. 4065-4072. DOI : 10.1021/acs.jpcc.9b09453.A Highly Water-Stable meta-Carborane-Based Copper Metal-Organic Framework for Efficient High-Temperature Butanol Separation
Journal Of The American Chemical Society. 2020-05-06. Vol. 142, num. 18, p. 8299-8311. DOI : 10.1021/jacs.0c01008.A recyclable metal-organic framework for ammonia vapour adsorption
Chemical Communications. 2020-08-28. Vol. 56, num. 67, p. 9600-9603. DOI : 10.1039/d0cc00741b.Design of lanthanide-based metal-organic frameworks with enhanced near-infrared emission
Journal Of Materials Chemistry A. 2020-05-28. Vol. 8, num. 20, p. 10188-10192. DOI : 10.1039/d0ta01677b.Sustainable Capture of Aromatic Volatile Organic Compounds by a Pyrene-Based Metal-Organic Framework under Humid Conditions
Inorganic Chemistry. 2020-07-06. Vol. 59, num. 13, p. 9029-9036. DOI : 10.1021/acs.inorgchem.0c00883.CO(2)Methanation via Amino Alcohol Relay Molecules Employing a Ruthenium Nanoparticle/Metal Organic Framework Catalyst
Angewandte Chemie-International Edition. 2020-07-10. Vol. 59, num. 38, p. 16371-16375. DOI : 10.1002/anie.202004618.A novel integrated Cr(vi) adsorption–photoreduction system using MOF@polymer composite beads
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
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
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
Chemical Science. 2020. Vol. 11, num. 21, p. 5423-5433. DOI : 10.1039/D0SC00049C.Understanding the diversity of the metal-organic framework ecosystem
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
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
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
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
Advanced Functional Materials. 2020. p. 2003792. DOI : 10.1002/adfm.202003792.Energy-based descriptors for photo-catalytically active metal–organic framework discovery
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
CA3130569; JP7461062; CN113498408; US2022153674; JP2022521503; MX2021010282; EP3931172; KR20210133991; CN113498408; CA3130569; WO2020173961.
2020.Light-active Metal-Organic Frameworks for Photocatalytic Hydrogen Evolution.
Lausanne, EPFL, 2020.Shape Engineering of Metal-Organic Frameworks via MOF@Polymer Composite Fabrication
Lausanne, EPFL, 2020.Accelerated Discovery of Metal-Organic Frameworks (MOFs) For Energy Related Applications
Lausanne, EPFL, 2020.Advancing computational and data-driven methods for the design and discovery of nanoporous materials
Lausanne, EPFL, 2020.Tuning ferromagnetism at room temperature by visible light
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 and methods for using thereof
EP3599239.
2020.