Balancing gravimetric and volumetric hydrogen density in MOFs

Alauddin Ahmed, Yiyang Liu, Justin Purewal, Ly D. Tran, Antek G. Wong-Foy, Mike Veenstra, Adam J. Matzger and Donald J. Siegel

Energy Environ. Sci., 2017, 10, 2459
DOI: 10.1039/C7EE02477K

Ultrafast high-performance extraction of uranium from seawater without pretreatment using an acylamide- and carboxyl-functionalized metal–organic framework

Ling Ling Wang, Feng Luo, Li Long Dang, Jian Qiang Li, Xiao Liu Wu, Shu Juan Liu and Ming Biao Luo

J. Mater. Chem. A, 2015, 3, 13724
DOI: 10.1039/C5TA01972A

Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks

Benjamin J. Bucior, N. Scott Bobbitt, Timur Islamoglu, Subhadip Goswami, Arun Gopalan, Taner Yildirim, Omar K. Farha, Neda Bagheri and Randall Q. Snurr

Mol. Syst. Des. Eng., 2019, 4, 162
DOI: 10.1039/C8ME00050F

Preparation and catalytic properties of Pd nanoparticles supported on micro-crystal DUT-67 MOFs

Gui-lin Zhuang, Jia-qi Bai, Li Tan, Hong-liang Huang, Yi-fen Gao, Xing Zhong, Chong-li Zhong and Jian-guo Wang

RSC Adv., 2015, 5, 32714
DOI: 10.1039/C5RA03286E

Metal–organic frameworks for the removal of toxic industrial chemicals and chemical warfare agents

N. Scott Bobbitt, Matthew L. Mendonca, Ashlee J. Howarth, Timur Islamoglu, Joseph T. Hupp, Omar K. Farha and Randall Q. Snurr

Chem. Soc. Rev., 2017, 46, 3357
DOI: 10.1039/C7CS00108H

An extensive comparative analysis of two MOF databases: high-throughput screening of computation-ready MOFs for CH4 and H2 adsorption

Cigdem Altintas, Gokay Avci, Hilal Daglar, Ayda Nemati Vesali Azar, Ilknur Erucar, Sadiye Velioglu and Seda Keskin

J. Mater. Chem. A, 2019, 7, 9593
DOI: 10.1039/C9TA01378D

Computer simulations of 4240 MOF membranes for H2/CH4 separations: insights into structure–performance relations

Cigdem Altintas, Gokay Avci, Hilal Daglar, Ezgi Gulcay-Ozcan, Ilknur Erucar and Seda Keskin

J. Mater. Chem. A, 2018, 6, 5836
DOI: 10.1039/C8TA01547C

Revealing the effect of structure curations on the simulated CO2 separation performances of MOFs

Sadiye Velioglu and Seda Keskin

Mater. Adv., 2020, 1, 341
DOI: 10.1039/D0MA00039F

Efficiency of carbon dioxide capture with metal substitutions in the MIL-88A metal–organic framework

Do Ngoc Son, Viorel Chihaia and Nguyen Thi Xuan Huynh

RSC Adv., 2025, 15, 1425
DOI: 10.1039/D4RA07861F

Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage

Diego A. Gómez-Gualdrón, Yamil J. Colón, Xu Zhang, Timothy C. Wang, Yu-Sheng Chen, Joseph T. Hupp, Taner Yildirim, Omar K. Farha, Jian Zhang and Randall Q. Snurr

Energy Environ. Sci., 2016, 9, 3279
DOI: 10.1039/C6EE02104B

Porous metal–organic frameworks for hydrogen storage

Dian Zhao, Xinxin Wang, Lianglan Yue, Yabing He and Banglin Chen

Chem. Commun., 2022, 58, 11059
DOI: 10.1039/D2CC04036K

Co(ii)-cluster-based metal–organic frameworks as efficient heterogeneous catalysts for selective oxidation of arylalkanes

Yanru Fan, Xiao Li, Kuan Gao, Yu Liu, Xiangru Meng, Jie Wu and Hongwei Hou

CrystEngComm, 2019, 21, 1666
DOI: 10.1039/C8CE02151A

Copper(ii) complexes with phosphorylated 1,10-phenanthrolines: from molecules to infinite supramolecular arrays

Alexander Yu. Mitrofanov, Yoann Rousselin, Roger Guilard, Stéphane Brandès, Alla G. Bessmertnykh-Lemeune, Marina A. Uvarova and Sergey E. Nefedov

New J. Chem., 2016, 40, 5896
DOI: 10.1039/C5NJ03572D

Superhigh selective capture of volatile organic compounds exploiting cigarette butts-derived engineering carbonaceous adsorbent

Wenjian Zhu, Xuhua Shen, Rui Ou, Manoj Murugesan, Aihua Yuan, Jianfeng Liu, Xiaocai Hu, Zhen Yang, Ming Shen and Fu Yang

Chinese Journal of Chemical Engineering, 2022, 46, 194
DOI: 10.1016/j.cjche.2021.01.012

Correlation between the Metal and Organic Components, Structure Property, and Gas-Adsorption Capacity of Metal–Organic Frameworks

Shunsuke Yuyama and Hiromasa Kaneko

J. Chem. Inf. Model., 2021, 61, 5785
DOI: 10.1021/acs.jcim.1c01205

Boosted capture of volatile organic compounds in adsorption capacity and selectivity by rationally exploiting defect-engineering of UiO-66(Zr)

Rui Ou, Wenjian Zhu, Lulu Li, Xuyu Wang, Qian Wang, Qiang Gao, Aihua Yuan, Jianming Pan and Fu Yang

Separation and Purification Technology, 2021, 266, 118087
DOI: 10.1016/j.seppur.2020.118087

Enhanced hydrogen sorption properties over Mg2+ modified solvothermal synthesized HKUST-1 (Mg2+/HKUST-1)

Witri Wahyu Lestari, Dwi Ni’maturrohmah, Riandy Putra, Hadi Suwarno and Ubed Sonai Fahrudin Arrozi

IOP Conf. Ser.: Mater. Sci. Eng., 2019, 509, 012152
DOI: 10.1088/1757-899X/509/1/012152

Outlook and challenges for hydrogen storage in nanoporous materials

D. P. Broom, C. J. Webb, K. E. Hurst, P. A. Parilla, T. Gennett, C. M. Brown, R. Zacharia, E. Tylianakis, E. Klontzas, G. E. Froudakis, Th. A. Steriotis, P. N. Trikalitis, D. L. Anton, B. Hardy, D. Tamburello, C. Corgnale, B. A. van Hassel, D. Cossement, R. Chahine and M. Hirscher

Appl. Phys. A, 2016, 122
DOI: 10.1007/s00339-016-9651-4

Electronic Structure Calculations of Hydrogen Storage in Lithium-Decorated Metal–Graphyne Framework

Sandeep Kumar and Thogluva Janardhanan Dhilip Kumar

ACS Appl. Mater. Interfaces, 2017, 9, 28659
DOI: 10.1021/acsami.7b09893

Cyclophosphazene-Based Hybrid Nanoporous Materials as Superior Metal-Free Adsorbents for Gas Sorption Applications

Raeesh Muhammad and Paritosh Mohanty

Langmuir, 2018, 34, 2926
DOI: 10.1021/acs.langmuir.7b03263

Constructions of seven noncovalent-bonded supramolecules from reactions of Cu(II)/Cd(II)/Zn(II) with isonicotinamide and carboxylates

Weiqiang Xu, KaiKai Hu, Shouwen Jin, Yuting Zhang and Daqi Wang

Inorganic and Nano-Metal Chemistry, 2021, 51, 1842
DOI: 10.1080/24701556.2020.1862207

Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations

Adam Hogan and Brian Space

J. Chem. Theory Comput., 2020, 16, 7632
DOI: 10.1021/acs.jctc.0c00837

Ex-situ Li+ doped into HKUST-1 and their application in hydrogen storage

D Ni’maturrohmah, W W Lestari and H Suwarno

IOP Conf. Ser.: Mater. Sci. Eng., 2018, 432, 012003
DOI: 10.1088/1757-899X/432/1/012003

Ammonia Adsorption and Co-adsorption with Water in HKUST-1: Spectroscopic Evidence for Cooperative Interactions

Nour Nijem, Katrin Fürsich, Hendrik Bluhm, Stephen R. Leone and Mary K. Gilles

J. Phys. Chem. C, 2015, 119, 24781
DOI: 10.1021/acs.jpcc.5b05716

The Interaction of Hydrogen with the van der Waals Crystal γ-InSe

James Felton, Elena Blundo, Sanliang Ling, Joseph Glover, Zakhar R. Kudrynskyi, Oleg Makarovsky, Zakhar D. Kovalyuk, Elena Besley, Gavin Walker, Antonio Polimeni and Amalia Patané

Molecules, 2020, 25, 2526
DOI: 10.3390/molecules25112526

Influence of pore size and isosteric heat of adsorption of some metal–organic frameworks on the volumetric and gravimetric adsorption capacities of hydrogen at room temperature

Gustave Assoualaye and Noël Djongyang

Polym. Bull., 2021, 78, 4987
DOI: 10.1007/s00289-020-03350-w

New Luminescent Three-Dimensional Zn(II)/Cd(II)-Based Metal–Organic Frameworks Showing High H2 Uptake and CO2 Selectivity Capacity

Jiao Liu, Guo-Ping Yang, Yunlong Wu, Yuwei Deng, Qingshan Tan, Wen-Yan Zhang and Yao-Yu Wang

Crystal Growth & Design, 2017, 17, 2059
DOI: 10.1021/acs.cgd.7b00042

Recent advancement in consolidation of MOFs as absorbents for hydrogen storage

Rasidi Sule, Ajay K. Mishra and Thabo T. Nkambule

Int J Energy Res, 2021, 45, 12481
DOI: 10.1002/er.6608

High-Throughput Computational Screening of the Metal Organic Framework Database for CH4/H2 Separations

Cigdem Altintas, Ilknur Erucar and Seda Keskin

ACS Appl. Mater. Interfaces, 2018, 10, 3668
DOI: 10.1021/acsami.7b18037

Study on the low-temperature and high-pressure hydrogen storage performance of MIL-101(Cr)-filled type Ⅲ tank

Senliang Xi, Linlin Gao, Wenhao Yao, Jie Huang, Renzeng Chen, Wenying Wu, Dawei Xu, Xueqiang Dong, Haocheng Wang, Maoqiong Gong, Teng Zhang and Bo Wang

International Journal of Hydrogen Energy, 2025, 128, 95
DOI: 10.1016/j.ijhydene.2025.04.219

In Silico Investigation into H2 Uptake in MOFs: Combined Text/Data Mining and Structural Calculations

Omer Tayfuroglu, Abdulkadir Kocak and Yunus Zorlu

Langmuir, 2020, 36, 119
DOI: 10.1021/acs.langmuir.9b03618

Materials genomics‐guided ab initio screening of MOFs with open copper sites for acetylene storage

Ce Zhang, Youshi Lan, Xiangyu Guo, Qingyuan Yang and Chongli Zhong

AIChE Journal, 2018, 64, 1389
DOI: 10.1002/aic.16025

A critical review on advancements and challenges in CO2 gas separation via 6FDA-based membranes

Mehtab Ali Darban, Serene Sow Mun Lock, Suhaib Umer Ilyas, Sharjeel Waqas, Lam Ghai Lim, Irene Sow Mei Lock, Dun-Yen Kang, Mohd Hafiz Dzarfan Othman, Chung Loong Yiin, Noor e Hira and Zunara Bashir

Carbon Capture Science & Technology, 2025, 15, 100423
DOI: 10.1016/j.ccst.2025.100423

Computational Characterization of Adsorptive Desulfurization Using Metal–Organic Frameworks

Yuxuan Wu and Lu Wang

J. Phys. Chem. C, 2022, 126, 18822
DOI: 10.1021/acs.jpcc.2c04417

Simulation of Hydrogen Adsorption in Hierarchical Silicalite: Role of Electrostatics and Surface Chemistry

S. Gautam, D. R. Cole, Z. I. Dudás and I. Dhiman

ChemPhysChem, 2024, 25
DOI: 10.1002/cphc.202400360

Engineering MoS2 Nanosheets Anchored on Metal Organic Frameworks Derived Carbon Polyhedra for Superior Lithium and Potassium Storage

Binglong Rui, Jiahui Li, Limin Chang, Hairui Wang, Li Lin, Yu Guo and Ping Nie

Front. Energy Res., 2019, 7
DOI: 10.3389/fenrg.2019.00142

Metal–Organic Frameworks with Metal–Catecholates for O2/N2Separation

Hakan Demir, Samuel J. Stoneburner, WooSeok Jeong, Debmalya Ray, Xuan Zhang, Omar K. Farha, Christopher J. Cramer, J. Ilja Siepmann and Laura Gagliardi

J. Phys. Chem. C, 2019, 123, 12935
DOI: 10.1021/acs.jpcc.9b02848

Hydrogen storage mechanism of metal–organic framework materials based on metal centers and organic ligands

Bo Zhang, Yanli Sun, Hong Xu and Xiangming He

Carbon Neutralization, 2023, 2, 632
DOI: 10.1002/cnl2.91

Constructions of Seven Noncovalent-Bonded 3D Supramolecules from Reactions of Zn(II)/Cd(II) with 4-Dimethylaminopyridine and Carboxylic Acids

Chengzhe Shi, Shouwen Jin, Yaoqi Zhen, Weiqiang Xu and Daqi Wang

J Inorg Organomet Polym, 2024, 34, 235
DOI: 10.1007/s10904-023-02796-5

Modeling adsorption properties of structurally deformed metal–organic frameworks using structure–property map

WooSeok Jeong, Dae-Woon Lim, Sungjune Kim, Aadesh Harale, Minyoung Yoon, Myunghyun Paik Suh and Jihan Kim

Proc. Natl. Acad. Sci. U.S.A., 2017, 114, 7923
DOI: 10.1073/pnas.1706330114

Molecular simulation of copper based metal-organic framework (Cu-MOF) for hydrogen adsorption

Shashwat Srivastava, Sachin P. Shet, S. Shanmuga Priya, K. Sudhakar and Muhammad Tahir

International Journal of Hydrogen Energy, 2022, 47, 15820
DOI: 10.1016/j.ijhydene.2022.03.089

Machine learning-driven computational screening of covalent organic frameworks for gas separation applications

Maryam Zarghami Dehaghani and Maria Grazia De Angelis

Separation and Purification Technology, 2025, 377, 134358
DOI: 10.1016/j.seppur.2025.134358

In search of open-framework channels: Reactions of amines with 4,5-difluoro-1,2-dinitrobenzene and 1,3-difluoro-4,6-dinitrobenzene

Michael J Plater and William T A Harrison

Journal of Chemical Research, 2025, 49
DOI: 10.1177/17475198251346820

An XGBoost Algorithm Based on Molecular Structure and Molecular Specificity Parameters for Predicting Gas Adsorption

Lujun Li, Yiming Zhao, Haibin Yu, Zhuo Wang, Yongjia Zhao and Mingqi Jiang

Langmuir, 2023, 39, 6756
DOI: 10.1021/acs.langmuir.3c00255

Coordination polymers: Challenges and future scenarios for capture and degradation of volatile organic compounds

Kowsalya Vellingiri, Pawan Kumar and Ki-Hyun Kim

Nano Res., 2016, 9, 3181
DOI: 10.1007/s12274-016-1230-7

Active Learning for Adsorption Simulations: Evaluation, Criteria Analysis, and Recommendations for Metal–Organic Frameworks

Etinosa Osaro, Krishnendu Mukherjee and Yamil J. Colón

Ind. Eng. Chem. Res., 2023, 62, 13009
DOI: 10.1021/acs.iecr.3c01589

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
DOI: 10.1021/acs.jpcc.7b00031

Computational assessment of MOF membranes for CH4/H2 separations

Ilknur Erucar and Seda Keskin

Journal of Membrane Science, 2016, 514, 313
DOI: 10.1016/j.memsci.2016.04.070

MOFs-Based Materials for Solid-State Hydrogen Storage: Strategies and Perspectives

Yuting Li, Qifei Guo, Zhao Ding, Han Jiang, Hang Yang, Wenjia Du, Yang Zheng, Kaifu Huo and Leon L. Shaw

Chemical Engineering Journal, 2024, 485, 149665
DOI: 10.1016/j.cej.2024.149665

Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage

N. Scott Bobbitt and Randall Q. Snurr

Molecular Simulation, 2019, 45, 1069
DOI: 10.1080/08927022.2019.1597271

Synthesis and Structure of Five Noncovalent-Bonded 1D–2D Mixed-Ligand Supramolecules Derived from Cd(OAc)2 with 2-Methylimidazole and Carboxylic Acids

Yingjia Ni, Shouwen Jin, Ruyu Hong, Huiling Hong, Rui Gao and Daqi Wang

J Chem Crystallogr, 2026, 56
DOI: 10.1007/s10870-026-01084-7

Potential building blocks for porous organic materials

Michael John Plater, Maisie A Cowie and William TA Harrison

Journal of Chemical Research, 2024, 48
DOI: 10.1177/17475198241293518

Exploring the hydrogen and methane storage capacities of novel DUT MOFs at room temperature: A Grand Canonical Monte Carlo simulation study

A. Granja-DelRío and I. Cabria

International Journal of Hydrogen Energy, 2024, 54, 665
DOI: 10.1016/j.ijhydene.2023.11.258

Construction of nine non-covalently-bonded zinc(II) and cadmium(II) supramolecules containing the mixed-ligands of 3,5-dimethylpyrazole and carboxylates: Their synthesis and characterization

Kaikai Hu, Shouwen Jin, Zuoran Xie, Ming Guo, Zhihao Lin and Daqi Wang

Polyhedron, 2018, 139, 17
DOI: 10.1016/j.poly.2017.09.051

Rapid and Large-Scale Synthesis of IRMOF-3 by Electrochemistry Method with Enhanced Fluorescence Detection Performance for TNP

Jin-Zhi Wei, Xue-Liang Wang, Xiao-Jun Sun, Yan Hou, Xin Zhang, Dou-Dou Yang, Hong Dong and Feng-Ming Zhang

Inorg. Chem., 2018, 57, 3818
DOI: 10.1021/acs.inorgchem.7b03174

High-Throughput Screening of MOF Adsorbents and Membranes for H2 Purification and CO2 Capture

Gokay Avci, Sadiye Velioglu and Seda Keskin

ACS Appl. Mater. Interfaces, 2018, 10, 33693
DOI: 10.1021/acsami.8b12746

Grand Canonical Monte Carlo simulations of the hydrogen and methane storage capacities of JLU-MOF120 and JLU-MOF121

A. Granja-DelRío and I. Cabria

International Journal of Hydrogen Energy, 2024, 61, 57
DOI: 10.1016/j.ijhydene.2024.02.311

High Throughput Methods in the Synthesis, Characterization, and Optimization of Porous Materials

Ivan G. Clayson, Daniel Hewitt, Martin Hutereau, Tom Pope and Ben Slater

Advanced Materials, 2020, 32
DOI: 10.1002/adma.202002780

Crystal Structure Prediction and Performance Assessment of Hydrogen Storage Materials: Insights from Computational Materials Science

Xi Yang, Yuting Li, Yitao Liu, Qian Li, Tingna Yang and Hongxing Jia

Energies, 2024, 17, 3591
DOI: 10.3390/en17143591

Alkali Metal‐Doped Fullerenes as Hydrogen Storage—A Quantum Chemical Investigation

Anoop Kumar Pandey, Vijay Singh, Deen Dayal Dubey, Kamal Kumar Pandey, Mohd Avaish and Apoorva Dwivedi

Macromolecular Symposia, 2024, 413
DOI: 10.1002/masy.202400071

Computational Screening of Covalent Organic Frameworks for Hydrogen Storage

Ezgi GÜLÇAY and İlknur ERUCAR FİNDİKCİ

Journal of the Turkish Chemical Society Section A: Chemistry, 2020, 7, 65
DOI: 10.18596/jotcsa.565460

Prediction of hydrogen adsorption in nanoporous materials from the energy distribution of adsorption sites

Arun Gopalan, Benjamin J. Bucior, N. Scott Bobbitt and Randall Q. Snurr

Molecular Physics, 2019, 117, 3683
DOI: 10.1080/00268976.2019.1658910

Insights into hydrogen and methane storage capacities: Grand canonical Monte Carlo simulations of SIGSUA

A. Granja-DelRío and I. Cabria

The Journal of Chemical Physics, 2024, 160
DOI: 10.1063/5.0193291

Artificial Intelligence and High-Throughput Computational Workflows Empowering the Fast Screening of Metal–Organic Frameworks for Hydrogen Storage

Linmeng Wang, Shihao Feng, Chenjun Zhang, Xi Zhang, Xiaodan Liu, Hongyi Gao, Zhiyuan Liu, Rushuo Li, Jingjing Wang and Xu Jin

ACS Appl. Mater. Interfaces, 2024, 16, 36444
DOI: 10.1021/acsami.4c06416

UiO-66 MOF and Poly(vinyl cinnamate) Nanofiber Composite Membranes Synthesized by a Facile Three-Stage Process

Mitchell R. Armstrong, Korinthia Y. Yuriar Arredondo, Chao-Yuan Liu, Joshua E. Stevens, Alexandre Mayhob, Bohan Shan, Sethuraman Senthilnathan, Christopher J. Balzer and Bin Mu

Ind. Eng. Chem. Res., 2015, 54, 12386
DOI: 10.1021/acs.iecr.5b03334

Modification of COF-108 via impregnation/functionalization and Li-doping for hydrogen storage at ambient temperature

Zhipeng Ke, Yuanyuan Cheng, Siyuan Yang, Fan Li and Lifeng Ding

International Journal of Hydrogen Energy, 2017, 42, 11461
DOI: 10.1016/j.ijhydene.2017.01.143

Two dimensional coordination polymer of pb(II) complex with m-sulfanilic acid: synthesis, characterization, electrical conductivity, adsorption properties and Hirshfeld surface analysis

Abdullaev Ahrorjon Khabibjonovich, Yakubov Yuldosh Yusupboevich, Adizov Bobirjon Zamirovich, Ruzmetov Abror Khamidjanovich, Normamatov Adkhamjon Sadullayevich, Mamatkodirov D. Behzodjon, Kodambaev Pirnazar Kodamboevich, Ikram I. Abdullaev, Chellakarungu Balakrishnan, Ibragimov Bakhtiyar Tulaganovich, Ashurov Jasmshid Mengnorovich, Junkuo Gao and Ibragimov Aziz Bakhtiyarovich

Adsorption, 2025, 31
DOI: 10.1007/s10450-024-00587-z

Rare-Earth Metal-Based Materials for Hydrogen Storage: Progress, Challenges, and Future Perspectives

Yaohui Xu, Xi Yang, Yuting Li, Yu Zhao, Xing Shu, Guoying Zhang, Tingna Yang, Yitao Liu, Pingkeng Wu and Zhao Ding

Nanomaterials, 2024, 14, 1671
DOI: 10.3390/nano14201671

Record High Hydrogen Storage Capacity in the Metal–Organic Framework Ni2(m-dobdc) at Near-Ambient Temperatures

Matthew T. Kapelewski, Tomče Runčevski, Jacob D. Tarver, Henry Z. H. Jiang, Katherine E. Hurst, Philip A. Parilla, Anthony Ayala, Thomas Gennett, Stephen A. FitzGerald, Craig M. Brown and Jeffrey R. Long

Chem. Mater., 2018, 30, 8179
DOI: 10.1021/acs.chemmater.8b03276

Enhancing hydrogen storage by metal substitution in MIL-88A metal-organic framework

Nguyen Thi Xuan Huynh, Viorel Chihaia and Do Ngoc Son

Adsorption, 2020, 26, 509
DOI: 10.1007/s10450-020-00213-8

Hydrogen storage in a layered flexible [Ni2(btc)(en)2]n coordination polymer

Vladimir A. Blagojević, Vladimir Lukić, Nebojša N. Begović, Aleksa M. Maričić and Dragica M. Minić

International Journal of Hydrogen Energy, 2016, 41, 22171
DOI: 10.1016/j.ijhydene.2016.08.203

Theoretical investigation of mixed-metal metal-organic frameworks as H 2 adsorbents: insights from GCMC and DFT simulations

Tuǧçe Gökdemir and Yeliz Gurdal

Molecular Simulation, 2024, 50, 1233
DOI: 10.1080/08927022.2024.2395569

White-box methodologies for achieving robust correlations in hydrogen storage with metal-organic frameworks

Arefeh Naghizadeh, Fahimeh Hadavimoghaddam, Saeid Atashrouz, Ali Abedi, Meriem Essakhraoui, Ahmad Mohaddespour and Abdolhossein Hemmati-Sarapardeh

Sci Rep, 2025, 15
DOI: 10.1038/s41598-025-87495-6

Analysis of heat conducting enhancement measures on the composite for hydrogen storage by incorporation of activated carbon with MOFs

Mengbo Wu, Qingrong Zheng, Tingquan Sun and Xuan Zhang

International Journal of Hydrogen Energy, 2023, 48, 3994
DOI: 10.1016/j.ijhydene.2022.10.245

Rational Design and Functionalization of a Zinc Metal–Organic Framework for Highly Selective Detection of 2,4,6-Trinitrophenol

Shanghua Xing, Qiming Bing, Hui Qi, Jingyao Liu, Tianyu Bai, Guanghua Li, Zhan Shi, Shouhua Feng and Ruren Xu

ACS Appl. Mater. Interfaces, 2017, 9, 23828
DOI: 10.1021/acsami.7b06482

Revealing the performance of bio-MOFs for adsorption-based uremic toxin separation using molecular simulations

Taner Yıldız and Ilknur Erucar

Chemical Engineering Journal, 2022, 431, 134263
DOI: 10.1016/j.cej.2021.134263

IRMOFs in hydrogen gas storage: A theoretical evaluation on the efficiency and influence of water

N.M. Rodrigues, T.S. Diógenes, A.L.A. Mizuno, E.S. Machado and J.B.L. Martins

International Journal of Hydrogen Energy, 2025, 100, 870
DOI: 10.1016/j.ijhydene.2024.12.401

Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study

Mudit Dixit, Dan Thomas Major and Sourav Pal

Chemical Physics Letters, 2016, 651, 178
DOI: 10.1016/j.cplett.2016.03.030

Impact of Structural Functionalization, Pore Size, and Presence of Extra-Framework Ions on the Capture of Gaseous I2 by MOF Materials

Fabrice Salles and Jerzy Zajac

Nanomaterials, 2021, 11, 2245
DOI: 10.3390/nano11092245

Integrating Molecular Simulations and Experiments to Explore Hydrogen Adsorption and Storage in Fluorous Metal–Organic Frameworks

Rashida Yasmeen, Jacob L. Fripp, Vladimir N. Nesterov, Jincheng Du, Mohammad A. Omary and Sheikh M. S. Islam

Energy Fuels, 2026, 40, 11639
DOI: 10.1021/acs.energyfuels.6c00404

Data Driven Discovery of MOFs for Hydrogen Gas Adsorption

Samrendra K. Singh, Abhishek T. Sose, Fangxi Wang, Karteek K. Bejagam and Sanket A. Deshmukh

J. Chem. Theory Comput., 2023, 19, 6686
DOI: 10.1021/acs.jctc.3c00081

An Organic Zeolite With 10 Å Diameter Pores Assembles From a Soluble and Flexible Building Block by Non‐Covalent Interactions

M. John Plater and William T. A. Harrison

ChemistryOpen, 2019, 8, 457
DOI: 10.1002/open.201900006

Three-dimensional networks containing rectangular Sr4and Ba4units: Synthesis, structure, bonding, and potential application for Ne gas separation

Subhajit Mandal, Sudip Pan, Dibakar Deb, Santanab Giri, Soma Duley, Slavko Radenković, David L. Cooper, Patrick Bultinck, Anakuthil Anoop, Manish Bhattacharjee and Pratim K. Chattaraj

Int. J. Quantum Chem., 2015, 115, 1501
DOI: 10.1002/qua.24970

Predicting hydrogen storage capacity of metal–organic frameworks using group method of data handling

Saeid Atashrouz and Mohammad Rahmani

Neural Comput & Applic, 2020, 32, 14851
DOI: 10.1007/s00521-020-04837-3

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

Sauradeep Majumdar, Seyed Mohamad Moosavi, Kevin Maik Jablonka, Daniele Ongari and Berend Smit

ACS Appl. Mater. Interfaces, 2021, 13, 61004
DOI: 10.1021/acsami.1c16220

Recent trends on density functional theory–assisted calculations of structures and properties of metal–organic frameworks and metal–organic frameworks-derived nanocarbons

Oxana V. Kharissova, Boris I. Kharisov and Lucy T. González

J. Mater. Res., 2020, 35, 1424
DOI: 10.1557/jmr.2020.109

Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal–Organic Frameworks

Diego A. Gómez-Gualdrón, Timothy C. Wang, Paula García-Holley, Ruth M. Sawelewa, Edwin Argueta, Randall Q. Snurr, Joseph T. Hupp, Taner Yildirim and Omar K. Farha

ACS Appl. Mater. Interfaces, 2017, 9, 33419
DOI: 10.1021/acsami.7b01190

Synthesis and structural characterizations of nine non-covalent-bonded Zn2+, and Cd2+ supramolecules based on 3,5-dimethylpyrazole and carboxylates

Yuan Lu, Weiqiang Xu, Kaikai Hu, Shouwen Jin, Lei Sun, Bin Liu and Daqi Wang

Polyhedron, 2019, 159, 408
DOI: 10.1016/j.poly.2018.11.029

Label-Free Single-Particle Surface-Enhanced Raman Spectroscopy Detection of Phosphatidylserine Externalization on Cell Membranes with Multifunctional Micron-Nano Composite Probes

Guohua Qi, Jiafeng Wang, Kongshuo Ma, Ying Zhang, Jie Zhang, Weiqing Xu and Yongdong Jin

Anal. Chem., 2021, 93, 2183
DOI: 10.1021/acs.analchem.0c04038

Effects of Force Field Selection on the Computational Ranking of MOFs for CO2 Separations

Derya Dokur and Seda Keskin

Ind. Eng. Chem. Res., 2018, 57, 2298
DOI: 10.1021/acs.iecr.7b04792

Comparative studies of adsorption capacities for graphene based sorbents with different potential functions in molecular simulations

Kan Wang, Xinqiang Wang and Xudong Cui

International Journal of Hydrogen Energy, 2016, 41, 7419
DOI: 10.1016/j.ijhydene.2016.03.148

A Multi-Scale Graph Neural Network for the Prediction of Multi-Component Gas Adsorption

Lujun Li and Haibin Yu

Engineering, 2025, 52, 102
DOI: 10.1016/j.eng.2025.08.012

Machine learning-driven optimization of solid-state hydrogen storage materials for sustainable energy applications

Queen Omoghene Moses, Ashwath Pazhani and Sudhagar Pitchaimuthu

Next Materials, 2026, 12, 102465
DOI: 10.1016/j.nxmate.2026.102465

Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage

Aaron W. Thornton, Cory M. Simon, Jihan Kim, Ohmin Kwon, Kathryn S. Deeg, Kristina Konstas, Steven J. Pas, Matthew R. Hill, David A. Winkler, Maciej Haranczyk and Berend Smit

Chem. Mater., 2017, 29, 2844
DOI: 10.1021/acs.chemmater.6b04933

Ambient Temperature NO Adsorber Derived from Pyrolysis of Co-MOF(ZIF-67)

Bo Lin, Aiyong Wang, Yanglong Guo, Yuanqing Ding, Yun Guo, Li Wang, Wangcheng Zhan and Feng Gao

ACS Omega, 2019, 4, 9542
DOI: 10.1021/acsomega.9b00763

CO2, CH4, and H2 Adsorption Performance of the Metal–Organic Framework HKUST-1 by Modified Synthesis Strategies

Hussein Rasool Abid, Aamir Hanif, Alireza Keshavarz, Jin Shang and Stefan Iglauer

Energy Fuels, 2023, 37, 7260
DOI: 10.1021/acs.energyfuels.2c04303

Zero-, one-, two- and three-dimensional coordination polymers based on tetracarboxylic acid: Syntheses, structures, magnetic and luminescent properties

Li-rong Yang, Liu Liu, Chen Lian, Meng-yan Liu, Zhen-huan Xu, Li-Ce Wang, Xu Guo and Yin-shuang Long

Dyes and Pigments, 2015, 122, 246
DOI: 10.1016/j.dyepig.2015.06.035

Metal-organic structures with formate and sulfate anions: Synthesis, crystallographic studies and hydrogen storage by PM7 and ONIOM

Raúl Colorado-Peralta, Rodolfo Peña-Rodríguez, Marco A. Leyva-Ramírez, Angelina Flores-Parra, Mario Sánchez, Irán Hernández-Ahuactzi, Lidia E. Chiñas, Daniel J. Ramírez and José María Rivera

Journal of Molecular Structure, 2019, 1189, 210
DOI: 10.1016/j.molstruc.2019.03.102

Efficient separation of helium from methane using MOF membranes

Ozge Kadioglu and Seda Keskin

Separation and Purification Technology, 2018, 191, 192
DOI: 10.1016/j.seppur.2017.09.031

Computational Methods for MOF/Polymer Membranes

Ilknur Erucar and Seda Keskin

The Chemical Record, 2016, 16, 703
DOI: 10.1002/tcr.201500275

High-Throughput Screening of Metal–Organic Frameworks for Hydrogen Storage at Cryogenic Temperature

N. Scott Bobbitt, Jiayi Chen and Randall Q. Snurr

J. Phys. Chem. C, 2016, 120, 27328
DOI: 10.1021/acs.jpcc.6b08729

Porous and Close Packed Supramolecular Assemblies from 2,4-Difluoronitrobenzene with Three Different Linkers and an n-Butylamine Cap

M. John Plater, Abbie J. Esslemont and William T. A. Harrison

IJMS, 2023, 24, 14683
DOI: 10.3390/ijms241914683

High-Throughput Molecular Simulations of Metal Organic Frameworks for CO2 Separation: Opportunities and Challenges

Ilknur Erucar and Seda Keskin

Front. Mater., 2018, 5
DOI: 10.3389/fmats.2018.00004

Critical Factors in Computational Characterization of Hydrogen Storage in Metal–Organic Frameworks

Jeffrey Camp, Vitalie Stavila, Mark D. Allendorf, David Prendergast and Maciej Haranczyk

J. Phys. Chem. C, 2018, 122, 18957
DOI: 10.1021/acs.jpcc.8b04021

Gas Storage in Porous Molecular Materials

Meaghan M. Deegan, Michael R. Dworzak, Aeri J. Gosselin, Kyle J. Korman and Eric D. Bloch

Chemistry A European J, 2021, 27, 4531
DOI: 10.1002/chem.202003864

On the shoulders of high-throughput computational screening and machine learning: Design and discovery of MOFs for H2 storage and purification

Cigdem Altintas and Seda Keskin

Materials Today Energy, 2023, 38, 101426
DOI: 10.1016/j.mtener.2023.101426

Computational screening of MOFs for C2H6/C2H4 and C2H6/CH4 separations

Cigdem Altintas and Seda Keskin

Chemical Engineering Science, 2016, 139, 49
DOI: 10.1016/j.ces.2015.09.019

Noncovalent-bonded 3D Cd(II) and Zn(II) supramolecular metal-organic frameworks from 3,3′,5,5′-tetramethyl-4,4′-bipyrazole and carboxylates

Kaikai Hu, Shouwen Jin, Wei Fang, Ming Guo and Daqi Wang

Journal of Coordination Chemistry, 2021, 74, 1106
DOI: 10.1080/00958972.2021.1888940

Efficient Helium Separation with Two-Dimensional Metal–Organic Framework Fe/Ni-PTC: A Theoretical Study

Jingyuan Wang, Yixiang Li, Yanmei Yang, Yongqiang Li, Mingwen Zhao, Weifeng Li, Jing Guan and Yuanyuan Qu

Membranes, 2021, 11, 927
DOI: 10.3390/membranes11120927

Role of metal-organic framework in hydrogen gas storage: A critical review

A.R. Yuvaraj, A. Jayarama, Deepali Sharma, Sanjog S. Nagarkar, Siddhartha P. Duttagupta and Richard Pinto

International Journal of Hydrogen Energy, 2024, 59, 1434
DOI: 10.1016/j.ijhydene.2024.02.060

A GPU implementation of classical density functional theory for rapid prediction of gas adsorption in nanoporous materials

Musen Zhou and Jianzhong Wu

The Journal of Chemical Physics, 2020, 153
DOI: 10.1063/5.0020797

Analyzing the gas storage capacities of NU-2100 MOF via GCMC simulations: a material with remarkable hydrogen volumetric storage attributes

A. Granja-DelRío and I. Cabria

Adsorption, 2025, 31
DOI: 10.1007/s10450-025-00641-4

Selective adsorption, structure and dynamics of CO2 – CH4 mixture in Mg-MOF-74 and the influence of intercrystalline disorder

I. Dhiman, David R. Cole and Siddharth Gautam

Chemical Physics, 2025, 594, 112661
DOI: 10.1016/j.chemphys.2025.112661

Database for CO2 Separation Performances of MOFs Based on Computational Materials Screening

Cigdem Altintas, Gokay Avci, Hilal Daglar, Ayda Nemati Vesali Azar, Sadiye Velioglu, Ilknur Erucar and Seda Keskin

ACS Appl. Mater. Interfaces, 2018, 10, 17257
DOI: 10.1021/acsami.8b04600