On the performance of FAU and MFI zeolites for the adsorptive removal of a series of volatile organic compounds from air using molecular simulation

S. Calero and P. Gómez-Álvarez

Phys. Chem. Chem. Phys., 2015, 17, 26451
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Comparing gas separation performance between all known zeolites and their zeolitic imidazolate framework counterparts

Paula Gómez-Álvarez, Said Hamad, Maciej Haranczyk, A. Rabdel Ruiz-Salvador and Sofia Calero

Dalton Trans., 2016, 45, 216
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Significant improvement of surface area and CO2 adsorption of Cu–BTC via solvent exchange activation

Ying Yang, Pradeep Shukla, Shaobin Wang, Victor Rudolph, Xiao-Ming Chen and Zhonghua Zhu

RSC Adv., 2013, 3, 17065
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Transferable force fields for adsorption of small gases in zeolites

A. Martin-Calvo, J. J. Gutiérrez-Sevillano, J. B. Parra, C. O. Ania and S. Calero

Phys. Chem. Chem. Phys., 2015, 17, 24048
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An approach for the pore-centred description of adsorption in hierarchical porous materials

Jack D. Evans

CrystEngComm, 2022, 24, 7326
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Zeolites for the selective adsorption of sulfur hexafluoride

I. Matito-Martos, J. Álvarez-Ossorio, J. J. Gutiérrez-Sevillano, M. Doblaré, A. Martin-Calvo and S. Calero

Phys. Chem. Chem. Phys., 2015, 17, 18121
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Molecular simulation investigation into the performance of Cu–BTC metal–organic frameworks for carbon dioxide–methane separations

Juan José Gutiérrez-Sevillano, Alejandro Caro-Pérez, David Dubbeldam and Sofía Calero

Phys. Chem. Chem. Phys., 2011, 13, 20453
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TAMOF-1 for capture and separation of the main flue gas components

S. Gooijer, S. Capelo-Avilés, S. Sharma, S. Giancola, J. R. Galán-Mascaros, T. J. H. Vlugt, D. Dubbeldam, J. M. Vicent-Luna and S. Calero

J. Mater. Chem. A, 2025, 13, 16879
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Metastable Zr/Hf-MOFs: the hexagonal family of EHU-30 and their water-sorption induced structural transformation

Maite Perfecto-Irigaray, Garikoitz Beobide, Sofia Calero, Oscar Castillo, Ivan da Silva, J. José Gutierrez Sevillano, Antonio Luque, Sonia Pérez-Yáñez and Leticia F. Velasco

Inorg. Chem. Front., 2021, 8, 4767
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COK‐16: A Cation‐Exchanging Metal–Organic Framework Hybrid

Sneha R. Bajpe, Eric Breynaert, Ana Martin‐Calvo, Danilo Mustafa, Sofia Calero, Christine E. A. Kirschhock and Johan A. Martens

ChemPlusChem, 2013, 78, 402
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An Efficient Strategy for Electroreduction Reactor Outlet Fractioning into Valuable Products

Mariana C.N. Bessa, Azahara Luna-Triguero, Jose M. Vicent-Luna, Paulo M.O.C. Carmo, Mihalis N. Tsampas, Ana Mafalda Ribeiro, Alírio E. Rodrigues, Sofia Calero and Alexandre F.P. Ferreira

Ind. Eng. Chem. Res., 2023, 62, 8847
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Potential of CO2 capture from flue gases by physicochemical and biological methods: A comparative study

Ismael Matito-Martos, Claudia Sepúlveda, Cintia Gómez, Gabriel Acién, Julio Perez-Carbajo, José A. Delgado, V.I. Águeda, Conchi Ania, José B. Parra, Sofía Calero and Juan A. Anta

Chemical Engineering Journal, 2021, 417, 128020
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A highly sensitive and fully flexible Fe-Co metal-organic framework hydrogel based gas sensor for ppb level detection of acetone

Banalata Maji, Pratiksha Singh and Sushmee Badhulika

Applied Surface Science, 2024, 678, 161047
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Recent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations

Hilal Daglar and Seda Keskin

Coordination Chemistry Reviews, 2020, 422, 213470
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Computer-Aided Design of Covalent Organic Frameworks for SF6 Capture: The Combination of High-Throughput Screening and Machine Learning

Junjie Ning, Kun Shen, Rui Zhao, Kunqi Gao, Jingyu Cai and Linxi Hou

J. Phys. Chem. C, 2024, 128, 11355
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Zeolites for CO2–CO–O2 Separation to Obtain CO2-Neutral Fuels

Julio Perez-Carbajo, Ismael Matito-Martos, Salvador R. G. Balestra, Mihalis N. Tsampas, Mauritius C. M. van de Sanden, José A. Delgado, V. Ismael Águeda, Patrick J. Merkling and Sofia Calero

ACS Appl. Mater. Interfaces, 2018, 10, 20512
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High-Throughput and Machine Learning for Predicting the Separation Performance of Metal–Organic Frameworks for SF6/N2

Rui Zhao, Junjie Ning, Shumin Chen, Chengfeng Liang, Kun Shen, Yuxuan Chen, Longqiang Xiao, Jingyu Cai and Linxi Hou

Ind. Eng. Chem. Res., 2025, 64, 17806
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Reactive adsorption of ammonia and ammonia/water on CuBTC metal-organic framework: A ReaxFF molecular dynamics simulation

Liangliang Huang, Teresa Bandosz, Kaushik L. Joshi, Adri C. T. van Duin and Keith E. Gubbins

The Journal of Chemical Physics, 2013, 138
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The effect of cations on the ammonia synthesis reaction under the confinement in FAU zeolites

Botagoz Zhakisheva, Juan José Gutiérrez-Sevillano and Sofia Calero

Microporous and Mesoporous Materials, 2025, 385, 113480
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Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

David Dubbeldam, Krista S. Walton, Thijs J. H. Vlugt and Sofia Calero

Advcd Theory and Sims, 2019, 2
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Enhancement effect of lithium-doping functionalization on methanol adsorption in copper-based metal-organic framework

Ying Wu, Defei Liu, Huiyong Chen, Yu Qian, Hongxia Xi and Qibin Xia

Chemical Engineering Science, 2015, 123, 1
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Hydrogen recovery from steam methane reforming using the ITQ-12 zeolite

Jeroen van Heijst, Ana Martin-Calvo and Sofia Calero

Separation and Purification Technology, 2024, 350, 127895
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Carbon Dioxide Capture Enhanced by Pre‐Adsorption of Water and Methanol in UiO‐66

Gabriela Jajko, Paweł Kozyra, Juan José Gutiérrez‐Sevillano, Wacław Makowski and Sofia Calero

Chemistry A European J, 2021, 27, 14653
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Defect-induced tuning of polarity-dependent adsorption in hydrophobic–hydrophilic UiO-66

Gabriela Jajko, Sofia Calero, Paweł Kozyra, Wacław Makowski, Andrzej Sławek, Barbara Gil and Juan José Gutiérrez-Sevillano

Commun Chem, 2022, 5
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Current progress in remediation of chlorinated volatile organic compounds: A review

Chunhao Dai, Yaoyu Zhou, Hui Peng, Shaojian Huang, Pufeng Qin, Jiachao Zhang, Yuan Yang, Lin Luo and Xiaoshan Zhang

Journal of Industrial and Engineering Chemistry, 2018, 62, 106
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Strong CO2 adsorption in narrow-pore ADOR zeolites: A combined experimental and computational study on IPC-12 and related structures

Michal Trachta, Tomáš Volný, Roman Bulánek, Eva Koudelková, Jakub Halamek, Miroslav Rubeš, Mariya Shamzhy, Michal Mazur, Jiří Čejka and Ota Bludský

Journal of CO2 Utilization, 2023, 74, 102548
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A protophilic solvent‐assisted solvothermal approach to Cu‐BTC for enhanced CO2 capture

Fujiao Song, Qin Zhong and Yunxia Zhao

Applied Organom Chemis, 2015, 29, 612
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Strategies to Simultaneously Enhance the Hydrostability and the Alcohol–Water Separation Behavior of Cu-BTC

Juan J. Gutiérrez-Sevillano, David Dubbeldam, Luca Bellarosa, Nuria López, Xin Liu, Thijs J. H. Vlugt and Sofía Calero

J. Phys. Chem. C, 2013, 117, 20706
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Importance of Blocking Inaccessible Voids on Modeling Zeolite Adsorption: Revisited

Paula Gómez-Álvarez, A. Rabdel Ruiz-Salvador, Said Hamad and Sofia Calero

J. Phys. Chem. C, 2017, 121, 4462
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Understanding Carbon Monoxide Capture Using Metal–Organic Frameworks

Ana Martín-Calvo, Francisco D. Lahoz-Martín and Sofía Calero

J. Phys. Chem. C, 2012, 116, 6655
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Insights into Isotherm Step and Pore-Filling Mechanisms for Water Adsorption in Covalent Organic Frameworks

Disha Brahma, Nimish Dwarkanath and Sundaram Balasubramanian

Chem. Mater., 2024, 36, 5651
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Molecular Mechanisms for Adsorption in Cu-BTC Metal Organic Framework

Juan José Gutiérrez-Sevillano, José Manuel Vicent-Luna, David Dubbeldam and Sofía Calero

J. Phys. Chem. C, 2013, 117, 11357
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Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air

Ezgi Gulcay and Ilknur Erucar

Journal of Molecular Graphics and Modelling, 2019, 86, 84
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Improving Ammonia Production Using Zeolites

I. Matito-Martos, J. García-Reyes, A. Martin-Calvo, D. Dubbeldam and S. Calero

J. Phys. Chem. C, 2019, 123, 18475
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Polyurethane Foam Incorporated with Nanosized Copper-Based Metal-Organic Framework: Its Antibacterial Properties and Biocompatibility

Do Nam Lee, Kihak Gwon, Yunhee Nam, Su Jung Lee, Ngoc Minh Tran and Hyojong Yoo

IJMS, 2021, 22, 13622
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Controllable Nitric Oxide Storage and Release in Cu-BTC: Crystallographic Insights and Bioactivity

Do Nam Lee, Yeong Rim Kim, Sohyeon Yang, Ngoc Minh Tran, Bong Joo Park, Su Jung Lee, Youngmee Kim, Hyojong Yoo, Sung-Jin Kim and Jae Ho Shin

IJMS, 2022, 23, 9098
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Democratizing the Assessment of Thermal Robustness of Metal–Organic Frameworks

Satyanarayana Bonakala, Anas Abutaha, Palani Elumalai, Ayman Samara, Said Mansour and Fedwa El-Mellouhi

ACS Omega, 2022, 7, 46515
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Copper-Based Metal–Organic Framework as a Potential Therapeutic Gas Carrier: Optimization, Synthesis, Characterization, and Computational Studies

Chitrangda Singh, Chandan Bhogendra Jha, Avnika Singh Anand, Ekta Kohli, Neha Manav, Raunak Varshney, Sreedevi Upadhyayula and Rashi Mathur

ACS Appl. Bio Mater., 2025, 8, 2440
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Interaction of the Helium, Hydrogen, Air, Argon, and Nitrogen Bubbles with Graphite Surface in Water

Ruben Bartali, Michal Otyepka, Martin Pykal, Petr Lazar, Victor Micheli, Gloria Gottardi and Nadhira Laidani

ACS Appl. Mater. Interfaces, 2017, 9, 17517
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Development of Computational Methodologies for Metal–Organic Frameworks and Their Application in Gas Separations

Qingyuan Yang, Dahuan Liu, Chongli Zhong and Jian-Rong Li

Chem. Rev., 2013, 113, 8261
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Enhancing Solid-Phase Extraction of Tamoxifen and Its Metabolites from Human Plasma Using MOF-Integrated Polyacrylonitrile Composites: A Study on CuBTC and ZIF-8 Efficacy

Domingo R. Flores-Hernandez, Héctor Manuel Leija Gutiérrez, Jose A. Hernandez-Hernandez, José Antonio Sánchez-Fernández and Jaime Bonilla-Rios

Nanomaterials, 2023, 14, 73
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Graph Transformer with Convolution Parallel Networks for Predicting Single and Binary Component Adsorption Performance of Metal–Organic Frameworks

Yiming Zhao, Yongjia Zhao, Qihan Gong and Zhuo Wang

ACS Appl. Mater. Interfaces, 2023, 15, 49527
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Understanding Gas-Induced Structural Deformation of ZIF-8

Conchi O. Ania, E. García-Pérez, M. Haro, J. J. Gutiérrez-Sevillano, T. Valdés-Solís, J. B. Parra and S. Calero

J. Phys. Chem. Lett., 2012, 3, 1159
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Recent Advances in Metal–Organic Framework Electrode Materials for all-Metal-Ion Batteries

Brindha Ramasubramanian, Goutam Kumar Dalapati and Seeram Ramakrishna

J. Electron. Mater., 2024, 53, 3642
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Effect of Light Gases in the Ethane/Ethylene Separation Using Zeolitic Imidazolate Frameworks

Francisco D. Lahoz-Martín, Ana Martin-Calvo, Juan José Gutiérrez-Sevillano and Sofía Calero

J. Phys. Chem. C, 2018, 122, 8637
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Solvent‐Mediated Reconstruction of the Metal–Organic Framework HKUST‐1 (Cu3(BTC)2)

Gerardo Majano, Oliver Martin, Markus Hammes, Stef Smeets, Christian Baerlocher and Javier Pérez‐Ramírez

Adv Funct Materials, 2014, 24, 3855
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A highly efficient composite of Cu-BTC and g-C3N4 with bismuth doped for the adsorption of radioactive iodine

Muhammad Musaa Khan, Kai-Wei Chen, Yi-Ting Chen, Hong-Yu Liu, Ming Xia, Fei Ni, Chun-Hui Gong, Peng Wang and Yi Yang

Separation and Purification Technology, 2025, 354, 128746
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