Unconventional mechanical and thermal behaviors of MOF CALF-20

Authors: Fan, Dong, Naskar, Supriyo, Maurin, Guillaume

Source: Nature Communication 15, 3251 (2024)

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2312.04116

Machine Learning Potential for Modelling H$_2$ Adsorption/Diffusion in MOF with Open Metal Sites

Authors: Liu, Shanping, Dupuis, Romain, Fan, Dong, Benzaria, Salma, Bonneau, Michael, Bhatt, Prashant, Eddaoudi, Mohamed, Maurin, Guillaume

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2307.15528

Unravelling Negative In-plane Stretchability of 2D MOF by Large Scale Machine Learning Potential Molecular Dynamics

Authors: Fan, Dong, Ozcan, Aydin, Lyu, Pengbo, Maurin, Guillaume

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2307.15127

Coarse Grained modeling of Zeolitic Imidazolate Framework-8 using MARTINI Force Fields

Authors: Alvares, Cecilia M. S., Maurin, Guillaume, Semino, Rocio

Subject Terms: Physics - Chemical Physics

Access URL: http://arxiv.org/abs/2302.04263

Microscopic insight into the shaping of MOFs and its impact on CO2 capture performanceElectronic supplementary information (ESI) available: Microscopic model and force-field parameters of the binders. DFT-optimized crystal structure of CALF-20. Surface energies of the different CALF-20 slabs. Force-field parameters used for CALF-20. Details of the MD simulated systems, and MD and GCMC simulation protocols. Density, porosity, and mechanical properties of the binders. Snapshots of the CALF-20 and their derived composites with binders. Additional radial distribution functions between MOF/binder atom pairs and dihedral angle distribution of the binders. See DOI: https://doi.org/10.1039/d3sc04218a

Authors: Naskar, Supriyo, Fan, Dong, Ghoufi, Aziz, Maurin, Guillaume

Source: Chemical science. 14(38):10435-10445

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100194732407.0x000001&indx=1&recIds=ETOCvdc_100194732407.0x000001

A systematic DFT screening of cationic faujasite-type zeolites for the adsorption of NO, NO2 and H2OElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3me00044c

Authors: Karamanis, Ioannis, Daouli, Ayoub, Monnier, Hubert, Dziurla, Marie-Antoinette, Maurin, Guillaume, Badawi, Michael

Source: Molecular Systems Design and Engineering. 8(9):1165-1181

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100191069122.0x000001&indx=1&recIds=ETOCvdc_100191069122.0x000001

Metal–organic frameworks for the capture of α-pinene tracesElectronic supplementary information (ESI) available: Sample synthesis and characterization, calibration procedure of DVS inlet mixture, computational details, MC configurations for α-pinene in UiO-66(Zr) and DUT-4(Al) are supplied as Supporting Information. See DOI: https://doi.org/10.1039/d3cc01724a

Authors: Conti, Patrick P., Batra, Kamal, Iacomi, Paul, Soares, Carla Vieira, Dasgupta, Sanchari, Steunou, Nathalie, Lattuati-Derieux, Agnès, Timbart, Noëlle, Nicolas, Mélanie, Anton, Rukshala, Moularat, Stéphane, Maurin, Guillaume, Devautour-Vinot, Sabine

Source: Chemical communications. 59(46):7064-7067

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100184613263.0x000001&indx=1&recIds=ETOCvdc_100184613263.0x000001

A MOF/DNA luminescent sensing platform for detection of potential COVID-19 biomarkers and drugsElectronic supplementary information (ESI) available. CCDC 2151322. For ESI and crystallographic data in CIF or other electronic format see DOI: https://doi.org/10.1039/d3sc00106g

Authors: Wang, Xinrui, Clavier, Gilles, Zhang, Yan, Batra, Kamal, Xiao, Nanan, Maurin, Guillaume, Ding, Bin, Tissot, Antoine, Serre, Christian

Source: Chemical science. 14(20):5386-5395

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100183738283.0x000001&indx=1&recIds=ETOCvdc_100183738283.0x000001

Adsorption and dynamics of linear and mono-branched hexane isomers in MIL-140 metal–organic frameworksElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2cp05371c

Authors: Zhao, Hengli, Silva, José A. C., Henrique, Adriano, Nouar, Farid, Serre, Christian, Maurin, Guillaume, Ghoufi, Aziz

Source: Physical chemistry chemical physics. 25(17):12057-12064

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100181626962.0x000001&indx=1&recIds=ETOCvdc_100181626962.0x000001

Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticlesElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2nr06521e

Authors: Balestra, Salvador R. G., Martínez-Haya, Bruno, Cruz-Hernández, Norge, Lewis, Dewi W., Woodley, Scott M., Semino, Rocio, Maurin, Guillaume, Ruiz-Salvador, A. Rabdel, Hamad, Said

Source: Nanoscale. 15(7):3504-3519

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100178352513.0x000001&indx=1&recIds=ETOCvdc_100178352513.0x000001

Hydrophobic MOFs for the efficient capture of highly polar volatile organic compoundElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2ta09252b

Authors: Severino, Maria Inês, Al Mohtar, Abeer, Soares, Carla Vieira, Kolmykov, Oleksii, Freitas, Cátia, Dovgaliuk, Iurii, Martineau, Charlotte, Pimenta, Vanessa, Nouar, Farid, Maurin, Guillaume, Pinto, Moisés L., Serre, Christian

Source: Journal of materials chemistry.A. 11(8):4238-4247

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100178357834.0x000001&indx=1&recIds=ETOCvdc_100178357834.0x000001

Active site imprinting on Ti oxocluster metal–organic frameworks for photocatalytic hydrogen release from formic acidElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2ee02258c

Authors: García-Baldoví, Alberto, Del Angel, Raquel, Mouchaham, Georges, Liu, Shanping, Fan, Dong, Maurin, Guillaume, Navalón, Sergio, Serre, Christian, Garcia, Hermenegildo

Source: Energy & environmental science. 16(1):167-177

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100178284046.0x000001&indx=1&recIds=ETOCvdc_100178284046.0x000001

A systematic first-principles exploration of the impact of metal doping on the electronic properties of MOF MIP-177(Ti)

Authors: Lima, Larissa L., Tavares, Sergio R., Soares, Carla V., Maurin, Guillaume, Leitão, Alexandre A.

Source: In Microporous and Mesoporous Materials July 2023 357

Cutting-edge molecular modelling to unveil new microscopic insights into the guest-controlled flexibility of metal–organic frameworksElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2sc04174j

Authors: Zhao, Hengli, Pelgrin-Morvan, Camille, Maurin, Guillaume, Ghoufi, Aziz

Source: Chemical science. 13(48):14336-14345

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100168319880.0x000001&indx=1&recIds=ETOCvdc_100168319880.0x000001

Capture and detection of SO2 using a chemically stable Mg(ii)–MOFElectronic supplementary information (ESI) available. See https://doi.org/10.1039/d2ta04842f

Authors: Martínez-Ahumada, Eva, Kim, Dae won, Wahiduzzaman, Mohammad, Carmona-Monroy, Paulina, López-Olvera, Alfredo, Williams, Daryl R., Martis, Vladimir, Lara-García, Hugo A., López-Morales, S., Solis-Ibarra, Diego, Maurin, Guillaume, Ibarra, Ilich A., Hong, Chang Seop

Source: Journal of materials chemistry.A. 10(36):18636-18643

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100165690286.0x000001&indx=1&recIds=ETOCvdc_100165690286.0x000001

Selective Photocatalytic Dehydrogenation of Formic Acid by an In Situ-Restructured Copper-Postmetalated Metal—Organic Framework under Visible Light

Authors: Hamoud, Houeida Issa, Damacet, Patrick, Fan, Dong, Assaad, Nisrine, Lebedev, Oleg I., Krystianiak, Anna, Gouda, Abdelaziz, Heintz, Olivier, Daturi, Marco, Maurin, Guillaume

Source: Journal of the American Chemical Society. 144(36):16433-16446

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN630178392&indx=1&recIds=ETOCRN630178392

Adsorption of NO, NO2 and H2O in divalent cation faujasite type zeolites: a density functional theory screening approach

Authors: Daouli, Ayoub, Hessou, Etienne Paul, Monnier, Hubert, Dziurla, Marie-Antoinette, Hasnaoui, Abdellatif, Maurin, Guillaume, Badawi, Michael

Source: Physical chemistry chemical physics. 24(25):15565-15578

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100154274490.0x000001&indx=1&recIds=ETOCvdc_100154274490.0x000001

Unravelling the pore network and gas dynamics in highly adaptive rubbery organic frameworksElectronic supplementary information (ESI) available. See https://doi.org/10.1039/d2sc01355j

Authors: Dupuis, Romain, Barboiu, Mihail, Maurin, Guillaume

Source: Chemical science. 13(18):5141-5147

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100149283459.0x000001&indx=1&recIds=ETOCvdc_100149283459.0x000001

A robust eco-compatible microporous iron coordination polymer for CO2 captureElectronic supplementary information (ESI) available. CCDC 2112974. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d1ta10385g

Authors: Benzaqui, Marvin, Wahiduzzaman, Mohammad, Zhao, Heng, Hasan, Md Rafiul, Steenhaut, Timothy, Saad, Ali, Marrot, Jérôme, Normand, Périne, Grenèche, Jean-Marc, Heymans, Nicolas, De Weireld, Guy, Tissot, Antoine, Shepard, William, Filinchuk, Yaroslav, Hermans, Sophie, Carn, Florent, Manlankowska, Magdalena, Téllez, Carlos, Coronas, Joaquín, Maurin, Guillaume, Steunou, Nathalie, Serre, Christian

Source: Journal of materials chemistry.A. 10(15):8535-8545

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100146806325.0x000001&indx=1&recIds=ETOCvdc_100146806325.0x000001

SO2 capture in a chemical stable Al(III) MOF: DUT-4 as an effective adsorbent to clean CH4

Authors: López-Olvera, Alfredo ^a, Pioquinto-García, Sandra ^b, Antonio Zárate, J. ^c, Diaz, Gabriela ^c, Martínez-Ahumada, Eva ^a, Obeso, Juan L. ^d, Martis, Vladimir ^e, Williams, Daryl R. ^{f, g}, Lara-García, Hugo A. ^c, Leyva, Carolina ^d, Soares, Carla Vieira ^{h, i}, Maurin, Guillaume ^{h, ⁎}, Ibarra, Ilich A. ^{a, ⁎}, Dávila-Guzmán, Nancy E. ^{b, ⁎}

Source: In Fuel 15 August 2022 322