Publications

40) Microscopic mechanism of thermal amorphization of ZIF-4 and melting of ZIF-zni revealed via molecular dynamics and machine learning techniques; E. Méndez, R. Semino; Journal of Materials Chemistry A, 12, 4572 - 4582 (2024).

39) Face-directed assembly of tailored isoreticular MOFs using centring structure directing agents; M. Barsukova, A. Sapianik, V. Guillerm , A. Shkurenko, A. C. Shaikh, P. Parvatkar, P. M. Bhatt, M. Bonneau , A. Alhaji, O. Shekhah, S. R. G. Balestra, R. Semino, G. Maurin, M. Eddaoudi; Nature Synthesis, 3, 33-46 (2024)

38) Pore-Networked Gels: Permanently Porous Ionic Liquid Gels with Linked Metal–Organic Polyhedra Networks; Z. Wang, A. Ozcan, G. A. Craig, F. Haase, T. Aoyama, D. Poloneeva, K. Horio, M. Higuchi, M.-S. Yao, C. M. Doherty, G. Maurin, K. Urayama, A. Bavykina, S. Horike, J. Gascon, R. Semino, S. Furukawa; Journal of the American Chemical Society, 145, 14456-14465 (2023) 

37) Coarse-Grained Modeling of Zeolitic Imidazolate Framework-8 using MARTINI Force Fields; C. M. S. Alvares, G. Maurin, R. Semino; The Journal of Chemical Physics, 158, 194107 (2023) 

36) Nucleation of Zeolitic Imidazolate Frameworks: from Molecules to Nanoparticles; S. R. G. Balestra, B. Martínez-Haya, N. Cruz-Hernández, D. W. Lewis, S. M. Woodley, R. Semino, G. Maurin, A. R. Ruiz-Salvador, S. Hamad; Nanoscale, 15, 3504-3519 (2023)

35) Computer Simulation of the Early Stages of Self-Assembly and Thermal Decomposition of ZIF-8; S. R. G. Balestra, R. Semino; The Journal of Chemical Physics, 157, 184502 (2022)

34) Ranking the Synthesizability of Hypothetical Zeolites with the Sorting Hat; B. A. Helfrecht, G. Pireddu, R. Semino, S. M. Auerbach, M. Ceriotti; Digital Discovery, 1, 779-789 (2022)

33) Engineering MOF surface defects in mixed matrix membranes: An effective strategy to enhance MOF/polymer adhesion and control interfacial gas transport; D. Fan, A. Ozcan, O. Shekhah, R. Semino, M. Eddaoudi, G. Maurin; Journal of Membrane Science Letters, 2, 100029 (2022)

32) Rational Design of Mixed-Matrix Metal-Organic Framework Membranes for Molecular Separations; S. J. Datta, A. Mayoral, N. M. S. Bettahalli, P. M. Bhatt, M. Karunakaran, I. D. Carja, D. Fan, P. G. M. Mileo, R. Semino, G. Maurin, O. Terasaki, M. Eddaoudi; Science, 376, 1080 (2022) 

31) Putting Forward NUS-8-CO2H/PIM-1 as a Mixed Matrix Membrane for CO2 Capture; D. Fan, A. Ozcan, N. A. Ramsahye, G. Maurin, R. Semino; ACS Applied Materials & Interfaces, 14, 16820 (2022) 

30) Disclosing the Role of Defect-Engineered Metal-Organic Frameworks in Mixed Matrix Membranes for Efficient CO2 Separation: A Joint Experimental-Computational Exploration; T. H. Lee, A. Ozcan, I. Park, D. Fan, J. K. Jang, P. G. M. Mileo, S. Y. Yoo, J. S. Roh, J. H. Kang, B. K. Lee, Y. H. Cho, R. Semino, H. W. Kim, G. Maurin, H. B. Park; Advanced Functional Materials, 2103973 (2021)

29) Insights into the Enhancement of MOF/Polymer Adhesion in Mixed-Matrix Membranes via Polymer Functionalization; I.-D. Carja, S. R. Tavares, O. Shekhah, A. Ozcan, R. Semino, V. S. Kale, M. Eddaoudi, G. Maurin; ACS Applied Materials & Interfaces, 13, 29041 (2021)

28) Is Porosity at the MOF/Polymer Interface Necessarily an Obstacle to Optimal Gas-Separation Performances in Mixed Matrix Membranes?; D. Fan, A. Ozcan, N. A. Ramsahye, D. Zhao, G. Maurin, R. Semino*; ACS Materials Letters, 3, 344 (2021)

27) Gas-Sieving Zeolitic Membranes Fabricated by Condensation of Precursor Nanosheets; M. Dakhchoune, L. F. Villalobos, R. Semino, L. Liu, M. Rezaei, P. Schouwink, C. E. Avalos, P. Baade, V. Wood, Y. Han, M. Ceriotti, K. V. Agrawal; Nature Materials, 20, 362 (2021)

26) Multifaceted Study of the Interactions between CPO-27-Ni and Polyurethane and Their Impact on Nitric Oxide Release Performance; S. M. Vornholt, M. J. Duncan, S. J. Warrender, R. Semino, N. A. Ramsahye, G. Maurin, M. W. Smith, J.-C. Tan, D. N. Miller, R. E. Morris; ACS Applied Materials & Interfaces, 12, 58263 (2020)

25) Structure of the Polymer Backbones in PolyMOF Materials; P. G. M. Mileo, S. Yuan, S. Ayala Jr., P. Duan. R. Semino, S. M. Cohen, K. Schmidt-Rohr, G. Maurin; Journal of the American Chemical Society, 142, 10863 (2020)

24) Understanding How Ligand Functionalization Influences CO2 and N2 Adsorption in a Sodalite Metal-Organic Framework; M. Asgari, R. Semino, P. A. Schouwink, I. Kochetygov, J. Tarver, O. Trukhina, R. Krishna, C. M. Brown, M. Ceriotti, W. L. Queen; Chemistry of Materials, 32, 1526 (2020)

23) Modelling of Gas Transport through Polymer/MOF Interfaces: A Microsecond-Scale Concentration Gradient-Driven Molecular Dynamics Study; A. Ozcan, R. Semino, G. Maurin, A. O. Yazaydin; Chemistry of Materials, 32, 1288 (2020)

22) Computationally Assisted Assessment of the Metal-Organic Framework/Polymer Compatibility in Composites Integrating a Rigid Polymer; S. R. Tavares, N. A. Ramsahye, K. Adil, M. Eddaoudi, G. Maurin R. Semino*; Advanced Theory and Simulations, 2, 1900116 (2019)

21) A New Kind of Atlas of Zeolite Building Blocks; B. A. Helfrecht, R. Semino, G. Pireddu, S. M. Auerbach, M. Ceriotti; The Journal of Chemical Physics, 151, 154112 (2019)

20) Polymer Infiltration into Metal-Organic Frameworks in Mixed-Matrix Membranes Detected in Situ by NMR; P. Duan, J. C. Moreton, S. R. Tavares, R. Semino, G. Maurin, S. M. Cohen, K. Schmidt-Rohr; Journal of the American Chemical Society, 141, 7589 (2019)

19) Covalent and Selective Grafting of Polyethylene Glycol Brushes at the Surface of ZIF-8 for the Processing of Membranes for Pervaporation; M. Benzaqui, R. Semino, F. Carn, S. Rodrigues Tavares, N. Menguy, M. Giménez-Marqués, E. Bellido, P. Horcajada, T. Berthelot, A. I. Kuzminova, M. E. Dmitrenko, A. V. Penkova, D. Roizard, C. Serre, G. Maurin, N. Steunou; ACS Sustainable Chemistry & Engineering, 7, 6629 (2019)

18) An In-Situ Neutron Diffraction and DFT Study of Hydrogen Adsorption in a Sodalite-Type Metal-Organic Framework, Cu-BTTri; M. Asgari, R. Semino, P. Schouwink, I. Kochetygov, O. Trukhina, J. D. Tarver, S. Bulut, S. Yang, C. M. Brown, M. Ceriotti, W. L. Queen; European Journal of Inorganic Chemistry, 8, 1147 (2019)

17) Understanding of the Graphene Oxide/Metal-Organic Framework Interface at the Atomistic Scale; S. Bonakala, A. Lalitha, J. E. Shin, F. Moghadam, R. Semino, H. B. Park, G. Maurin; ACS Applied Materials & Interfaces, 10, 33619 (2018)

16) Enhanced Gas Separation Performance of 6FDA-DAM based Mixed Matrix Membranes by Incorporating MOF UiO-66 and its Derivatives; M. Z. Ahmad, M. Navarro, M. Lhotka, B. Zornoza, C. Téllez, W. M. de Vos, N. E. Benes, N. M. Konnertz, T. Vysser, R. Semino, G. Maurin, V. Fila, J. Coronas; Journal of Membrane Science, 558, 64 (2018)

15) Revealing the Transient Concentration of CO2 in a Mixed-Matrix Membrane by IR Microimaging and Molecular Modeling; S. Hwang, R. Semino, B. Seoane, M. Zahan, C. Chmelik, R. Valiullin, M. Bertmer, J. Haase, F. Kapteijn, G. Gascon, G. Maurin, J. Kärger; Angewandte Chemie International Edition, 57, 5156 (2018)

14) Understanding the Origins of Metal-Organic Framework/Polymer Compatibility; R. Semino, J. C. Moreton, N. A. Ramsahye, S. M. Cohen, G. Maurin; Chemical Science, 9, 315 (2018)

13) Multiscale Modeling of the HKUST-1/Poly(vinyl alcohol) Interface: From an Atomistic to a Coarse Graining Approach; R. Semino*, J. P. Dürholt, R. Schmid, G. Maurin; The Journal of Physical Chemistry C, 121, 21491 (2017)

12) Highly Efficient Proton Conduction in a 3D Titanium Hydrogen Phosphates; P. G. M. Mileo, T. Kundu, R. Semino, V. Benoit, N. Steunou, P. Llewellyn, C. Serre, G. Maurin, S. Devautour-Vinot; Chemistry of Materials, 29, 7263 (2017)

11) Role of MOF Surface Defects on the Microscopic Structure of MOF/polymer Interfaces: A Computation Study of the ZIF-8/PIMs Systems; R. Semino, N. A. Ramsahye, A. Ghoufi, G. Maurin; Microporous and Mesoporous Materials, 254, 184 (2017)

10) Computational Exploration of the Water Concentration-Dependence of the Proton Transport in the Porous UiO-66-(COOH)2 Metal-Organic Framework; D. Damasceno Borges, R. Semino, S. Devautour-Vinot, H. Jobic, F. Paesani, G. Maurin; Chemistry of Materials, 29, 1569 (2017)

9) Toward an Understanding of the Microstructure and Interfacial Properties of PIMs/ZIF-8 Mixed Matrix Membranes; M. Benzaqui, R. Semino, N. Menguy, F. Carn, T. Kundu, J.-M. Guigner, N. B. McKeown, K. J. Msayib, M. Carta, R. Malpass-Evans, C. Le Guillouzer, G. Clet, N. A. Ramsahye, C. Serre, G. Maurin, N. Steunou; ACS Applied Materials & Interfaces, 8, 27311 (2016)

8) Proton Transport in a Highly Conductive Porous Zirconium-Based Metal–Organic Framework: Molecular Insight; D. Damasceno Borges, S. Devautour-Vinot, H. Jobic, J. Ollivier, F. Nouar, R. Semino, T. Devic, C. Serre, F. Paesani, G. Maurin; Angewandte Chemie International Edition, 55, 3919 (2016)

7) Microscopic Model of the MOF/Polymer Interface: a First Step Towards Understanding the Compatibility in Mixed Matrix Membranes; R. Semino, N. A. Ramsahye, A. Ghoufi, G. Maurin; ACS Applied Materials & Interfaces, 8, 809 (2016)

6) Molecular Dynamics Study of Ionic Liquids Complexation within -Cyclodextrins; R. Semino, J. Rodriguez; The Journal of Physical Chemistry B, 119, 4865 (2015)

5) Lithium Solvation in Dimethyl Sulfoxide - Acetonitrile Mixtures; R. Semino, G. Zaldívar, E. J. Calvo, D. Laria; The Journal of Chemical Physics, 141, 214509 (2014)

4) Excess Protons in Water-Acetone Mixtures. II. A Conductivity Study; R. Semino, M. P. Longinotti; The Journal of Chemical Physics, 139, 164510 (2013)

3) Excess Protons in Mesoscopic Water-Acetone Nanoclusters; R. Semino, J. Martí, E. Guàrdia, D. Laria; The Journal of Chemical Physics, 137, 194301 (2012)

2) Excess Protons in Water-Acetone Mixtures; R. Semino, D. Laria; The Journal of Chemical Physics, 136, 194503 (2012)

1) Building up Nanotubes: Docking of “Janus” Cyclodextrins in Solution; J. Rodriguez, R. Semino, D. Laria; The Journal of Physical Chemistry B, 113, 1241 (2009)