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Rocio Semino - Publications

Affiliations: 
PHENIX Laboratory Sorbonne Université, Paris, France 
Area:
structure of porous materials, structure and dynamics of electrolytes in solution, structure and dynamics of liquids, computer simulation, molecular dynamics, enhanced sampling, crystal growth, structure at solid-solid and solid-liquid interfaces, proton
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38 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Ozcan A, Fan D, Datta SJ, Diaz-Marquez A, Semino R, Cheng Y, Joarder B, Eddaoudi M, Maurin G. Tuning MOF/polymer interfacial pore geometry in mixed matrix membrane for upgrading CO separation performance. Science Advances. 10: eadk5846. PMID 38985866 DOI: 10.1126/sciadv.adk5846  0.651
2024 Asgari M, Semino R, Schouwink P, Kochetygov I, Trukhina O, Tarver JD, Bulut S, Yang S, Brown CM, Ceriotti M, Queen WL. An Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri. European Journal of Inorganic Chemistry. 2019. PMID 38903611 DOI: 10.1002/ejic.201801253  0.503
2024 Alvares CMS, Maurin G, Semino R. Erratum: "Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields" [J. Chem. Phys. 158, 194107 (2023)]. The Journal of Chemical Physics. 160. PMID 38349639 DOI: 10.1063/5.0199319  0.562
2023 Wang Z, Ozcan A, Craig GA, Haase F, Aoyama T, Poloneeva D, Horio K, Higuchi M, Yao MS, Doherty CM, Maurin G, Urayama K, Bavykina A, Horike S, Gascon J, ... Semino R, et al. Pore-Networked Gels: Permanently Porous Ionic Liquid Gels with Linked Metal-Organic Polyhedra Networks. Journal of the American Chemical Society. 145: 14456-14465. PMID 37350764 DOI: 10.1021/jacs.3c03778  0.564
2023 Alvares CMS, Maurin G, Semino R. Coarse-grained modeling of zeolitic imidazolate framework-8 using MARTINI force fields. The Journal of Chemical Physics. 158. PMID 37194717 DOI: 10.1063/5.0145924  0.7
2023 Balestra SRG, Martínez-Haya B, Cruz-Hernández N, Lewis DW, Woodley SM, Semino R, Maurin G, Ruiz-Salvador AR, Hamad S. Nucleation of zeolitic imidazolate frameworks: from molecules to nanoparticles. Nanoscale. PMID 36723023 DOI: 10.1039/d2nr06521e  0.69
2022 Helfrecht BA, Pireddu G, Semino R, Auerbach SM, Ceriotti M. Ranking the synthesizability of hypothetical zeolites with the sorting hat. Digital Discovery. 1: 779-789. PMID 36561986 DOI: 10.1039/d2dd00056c  0.486
2022 Datta SJ, Mayoral A, Murthy Srivatsa Bettahalli N, Bhatt PM, Karunakaran M, Carja ID, Fan D, Graziane M Mileo P, Semino R, Maurin G, Terasaki O, Eddaoudi M. Rational design of mixed-matrix metal-organic framework membranes for molecular separations. Science (New York, N.Y.). 376: 1080-1087. PMID 35653472 DOI: 10.1126/science.abe0192  0.625
2022 Fan D, Ozcan A, Ramsahye NA, Maurin G, Semino R. Putting Forward NUS-8-COH/PIM-1 as a Mixed Matrix Membrane for CO Capture. Acs Applied Materials & Interfaces. 14: 16820-16829. PMID 35349279 DOI: 10.1021/acsami.2c00090  0.641
2021 Carja ID, Tavares SR, Shekhah O, Ozcan A, Semino R, Kale VS, Eddaoudi M, Maurin G. Insights into the Enhancement of MOF/Polymer Adhesion in Mixed-Matrix Membranes Polymer Functionalization. Acs Applied Materials & Interfaces. PMID 34105948 DOI: 10.1021/acsami.1c03859  0.634
2020 Asgari M, Semino R, Schouwink PA, Kochetygov I, Tarver J, Trukhina O, Krishna R, Brown CM, Ceriotti M, Queen WL. Understanding How Ligand Functionalization Influences CO and N Adsorption in a Sodalite Metal-Organic Framework. Chemistry of Materials : a Publication of the American Chemical Society. 32. PMID 33612965 DOI: 10.1021/acs.chemmater.9b04631  0.486
2020 Vornholt SM, Duncan MJ, Warrender SJ, Semino R, Ramsahye NA, Maurin G, Smith MW, Tan JC, Miller DN, Morris RE. Multifaceted Study of the Interactions between CPO-27-Ni and Polyurethane and Their Impact on Nitric Oxide Release Performance. Acs Applied Materials & Interfaces. PMID 33325239 DOI: 10.1021/acsami.0c17937  0.597
2020 Dakhchoune M, Villalobos LF, Semino R, Liu L, Rezaei M, Schouwink P, Avalos CE, Baade P, Wood V, Han Y, Ceriotti M, Agrawal KV. Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets. Nature Materials. PMID 33020610 DOI: 10.1038/s41563-020-00822-2  0.494
2020 Mileo PGM, Yuan S, Ayala S, Duan P, Semino R, Cohen SM, Schmidt-Rohr K, Maurin G. Structure of the Polymer Backbones in polyMOF Materials. Journal of the American Chemical Society. PMID 32449618 DOI: 10.1021/Jacs.0C04546  0.635
2020 Ozcan A, Semino R, Maurin G, Yazaydin AO. Modeling of Gas Transport through Polymer/MOF Interfaces: A Microsecond-Scale Concentration Gradient-Driven Molecular Dynamics Study. Chemistry of Materials : a Publication of the American Chemical Society. 32: 1288-1296. PMID 32296263 DOI: 10.1021/Acs.Chemmater.9B04907  0.67
2020 Asgari M, Semino R, Schouwink PA, Kochetygov I, Tarver J, Trukhina O, Krishna R, Brown CM, Ceriotti M, Queen WL. Understanding How Ligand Functionalization Influences CO2 and N2 Adsorption in a Sodalite Metal–Organic Framework Chemistry of Materials. 32: 1526-1536. DOI: 10.1021/Acs.Chemmater.9B04631  0.523
2019 Helfrecht BA, Semino R, Pireddu G, Auerbach SM, Ceriotti M. A new kind of atlas of zeolite building blocks. The Journal of Chemical Physics. 151: 154112. PMID 31640382 DOI: 10.1063/1.5119751  0.515
2019 Duan P, Moreton JC, Tavares SR, Semino R, Maurin G, Cohen SM, Schmidt-Rohr K. Polymer Infiltration into Metal-organic Frameworks in Mixed-Matrix Membranes Detected In Situ by NMR. Journal of the American Chemical Society. PMID 30973014 DOI: 10.1021/Jacs.9B02789  0.668
2019 Benzaqui M, Semino R, Carn F, Tavares SR, Menguy N, Giménez-Marqués M, Bellido E, Horcajada P, Berthelot T, Kuzminova AI, Dmitrenko ME, Penkova AV, Roizard D, Serre C, Maurin G, et al. Covalent and Selective Grafting of Polyethylene Glycol Brushes at the Surface of ZIF-8 for the Processing of Membranes for Pervaporation Acs Sustainable Chemistry & Engineering. 7: 6629-6639. DOI: 10.1021/Acssuschemeng.8B05587  0.612
2019 Asgari M, Semino R, Schouwink P, Kochetygov I, Trukhina O, Tarver JD, Bulut S, Yang S, Brown CM, Ceriotti M, Queen WL. An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri European Journal of Inorganic Chemistry. 2019: 1147-1154. DOI: 10.1002/Ejic.201801253  0.546
2018 Bonakala S, Lalitha A, Shin JE, Moghadam F, Semino R, Park HB, Maurin G. Understanding of the Graphene Oxide/Metal-Organic Framework Interface at the Atomistic Scale. Acs Applied Materials & Interfaces. PMID 30182712 DOI: 10.1021/Acsami.8B09851  0.644
2018 Semino R, Moreton JC, Ramsahye NA, Cohen SM, Maurin G. Understanding the origins of metal-organic framework/polymer compatibility. Chemical Science. 9: 315-324. PMID 29629100 DOI: 10.1039/C7Sc04152G  0.663
2018 Hwang S, Semino R, Seoane B, Zahan M, Chmelik C, Valiullin R, Bertmer M, Haase J, Kapteijn F, Gascon J, Maurin G, Kärger J. Revealing Transient Concentration of CO2 in a Mixed Matrix Membrane by IR Microimaging and Molecular Modeling. Angewandte Chemie (International Ed. in English). PMID 29465815 DOI: 10.1002/Anie.201713160  0.673
2018 Ahmad MZ, Navarro M, Lhotka M, Zornoza B, Téllez C, de Vos WM, Benes NE, Konnertz NM, Visser T, Semino R, Maurin G, Fila V, Coronas J. Enhanced gas separation performance of 6FDA-DAM based mixed matrix membranes by incorporating MOF UiO-66 and its derivatives Journal of Membrane Science. 558: 64-77. DOI: 10.1016/J.Memsci.2018.04.040  0.611
2018 Hwang S, Semino R, Seoane B, Zahan M, Chmelik C, Valiullin R, Bertmer M, Haase J, Kapteijn F, Gascon J, Maurin G, Kärger J. Einblicke in die Verteilung von CO2 -Molekülen und deren zeitliche Entwicklung durch Mikro-Bildgebung mittels IR-Spektroskopie und molekulardynamische Modellierung Angewandte Chemie. 130: 5250-5255. DOI: 10.1002/Ange.201713160  0.562
2017 Semino R, Dürholt JP, Schmid R, Maurin G. Multiscale Modeling of the HKUST-1/Poly(vinyl alcohol) Interface: From an Atomistic to a Coarse Graining Approach Journal of Physical Chemistry C. 121: 21491-21496. DOI: 10.1021/Acs.Jpcc.7B07090  0.677
2017 Mileo PGM, Kundu T, Semino R, Benoit V, Steunou N, Llewellyn PL, Serre C, Maurin G, Devautour-Vinot S. Highly Efficient Proton Conduction in a Three-Dimensional Titanium Hydrogen Phosphate Chemistry of Materials. 29: 7263-7271. DOI: 10.1021/Acs.Chemmater.7B01850  0.636
2017 Borges DD, Semino R, Devautour-Vinot S, Jobic H, Paesani F, Maurin G. Computational Exploration of the Water Concentration Dependence of the Proton Transport in the Porous UiO–66(Zr)–(CO2H)2 Metal–Organic Framework Chemistry of Materials. 29: 1569-1576. DOI: 10.1021/Acs.Chemmater.6B04257  0.629
2017 Semino R, Ramsahye NA, Ghoufi A, Maurin G. Role of MOF surface defects on the microscopic structure of MOF/polymer interfaces: A computational study of the ZIF-8/PIMs systems Microporous and Mesoporous Materials. 254: 184-191. DOI: 10.1016/J.Micromeso.2017.02.031  0.667
2016 Benzaqui M, Semino R, Menguy N, Carn F, Kundu T, Guigner JM, McKeown NB, Msayib KJ, Carta M, Malpass-Evans R, Le Guillouzer C, Clet G, Ramsahye NA, Serre C, Maurin G, et al. Towards an understanding of the microstructure and interfacial properties of PIMs/ZIF-8 mixed matrix membranes. Acs Applied Materials & Interfaces. PMID 27600279 DOI: 10.1021/Acsami.6B08954  0.662
2016 Borges DD, Devautour-Vinot S, Jobic H, Ollivier J, Nouar F, Semino R, Devic T, Serre C, Paesani F, Maurin G. Proton Transport in a Highly Conductive Porous Zirconium-Based Metal-Organic Framework: Molecular Insight. Angewandte Chemie (International Ed. in English). PMID 26889765 DOI: 10.1002/Anie.201510855  0.641
2016 Semino R, Ramsahye NA, Ghoufi A, Maurin G. Microscopic Model of the Metal-Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranes. Acs Applied Materials & Interfaces. 8: 809-19. PMID 26653765 DOI: 10.1021/Acsami.5B10150  0.68
2015 Semino R, Rodríguez J. Molecular dynamics study of ionic liquids complexation within β-cyclodextrins. The Journal of Physical Chemistry. B. 119: 4865-72. PMID 25777326 DOI: 10.1021/Acs.Jpcb.5B00909  0.317
2014 Semino R, Zaldívar G, Calvo EJ, Laria D. Lithium solvation in dimethyl sulfoxide-acetonitrile mixtures. The Journal of Chemical Physics. 141: 214509. PMID 25481154 DOI: 10.1063/1.4902837  0.628
2013 Semino R, Longinotti MP. Excess protons in water-acetone mixtures. II. A conductivity study. The Journal of Chemical Physics. 139: 164510. PMID 24182052 DOI: 10.1063/1.4826464  0.365
2012 Semino R, Martí J, Guàrdia E, Laria D. Excess protons in mesoscopic water-acetone nanoclusters. The Journal of Chemical Physics. 137: 194301. PMID 23181300 DOI: 10.1063/1.4766201  0.629
2012 Semino R, Laria D. Excess protons in water-acetone mixtures. The Journal of Chemical Physics. 136: 194503. PMID 22612099 DOI: 10.1063/1.4717712  0.625
2009 Rodriguez J, Semino R, Laria D. Building up nanotubes: docking of "Janus" cyclodextrins in solution. The Journal of Physical Chemistry. B. 113: 1241-4. PMID 19175339 DOI: 10.1021/Jp8106815  0.624
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