Papers citing Materials design by evolutionary optimization of functional groups in metal-organic frameworks
A graph theoretic representation and analysis of zeolite frameworks
Computers & Chemical Engineering · 2021
Akhilesh Gandhi, M. M. Faruque Hasan
Read original paper ↗ ·Recommendation System to Predict Missing Adsorption Properties of Nanoporous Materials
Venue not supplied by source · 2021
Árni Sturluson, Ali Raza, Grant D. McConachie, Daniel W. Siderius, Xiaoli Z. Fern, Cory M. Simon
Read original paper ↗ ·Angstrom-scale ion channels towards single-ion selectivity
Chemical Society Reviews · 2022
Huacheng Zhang, Xingya Li, Jue Hou, Lei Jiang, Huanting Wang
Read original paper ↗ ·Neighborhoods and functionality in metals
Physical Chemistry Chemical Physics · 2022
Malavikha Rajivmoorthy, T. R. Wilson, Mark E. Eberhart
Read original paper ↗ ·PoreMatMod.jl : Julia Package for in Silico Postsynthetic Modification of Crystal Structure Models
Journal of Chemical Information and Modeling · 2022
E. Adrian Henle, Nickolas Gantzler, Praveen K. Thallapally, Xiaoli Z. Fern, Cory M. Simon
Read original paper ↗ ·Rapid Cs + Capture via Multiple Supramolecular Interactions in Anionic Metal–Organic Framework Isomers
Inorganic Chemistry · 2022
Kangwoo Jin, Xue‐Qian Wu, Ying‐Pin Chen, In‐Hyeok Park, Jian‐Rong Li, Jinhee Park
Read original paper ↗ ·A Step in Carbon Capture from Wet Gases: Understanding the Effect of Water on CO2 Adsorption and Diffusion in UiO-66
The Journal of Physical Chemistry C · 2022
Yann Magnin, Estelle Dirand, Alejandro Orsikowsky, Mélanie Plainchault, Véronique Pugnet, Philippe Cordier, Philip L. Llewellyn
Read original paper ↗ ·Application of metal organic framework in wastewater treatment
Green Energy & Environment · 2022
Xiaoge Liu, Yuying Shan, Songtao Zhang, Qingquan Kong, Huan Pang
Read original paper ↗ ·Machine Learning for the Discovery, Design, and Engineering of Materials
Annual Review of Chemical and Biomolecular Engineering · 2022
Chenru Duan, Aditya Nandy, Heather J. Kulik
Read original paper ↗ ·Effect of nickel ion concentration on structural, optical and electrical properties towards Ni–H3BTC-MOF formation for nonlinear saturable absorption phenomenon
Journal of Physics and Chemistry of Solids · 2022
Amir Murad, Josephine Ying Chyi Liew, Mohd Hanif Yaacob, I. M. Noor, Nurul Huda Osman, Mazliana Ahmad Kamarudin, S.T. Tan, Han Kee Lee, Zainal Abidin Talib, Mohammed T. Alresheedi, Mohd Adzir Mahdi
Read original paper ↗ ·Computer-aided tuning of silica/poly(dimethylsiloxane) composites for 3D printing process: A computational and experimental study
Materials Chemistry and Physics · 2022
Kwan‐Soo Lee, Chi Hoon Park, Andrea Labouriau, So Young Lee, Jianchao Zhao
Read original paper ↗ ·Machine-learning-guided reaction kinetics prediction towards solvent identification for chemical absorption of carbonyl sulfide
Chemical Engineering Journal · 2022
Yuxiang Chen, Chuanlei Liu, Guanchu Guo, Yang Zhao, Qian Cheng, Hao Jiang, Benxian Shen, Di Wu, Fahai Cao, Hui Sun
Read original paper ↗ ·Digital Innovation Enabled Nanomaterial Manufacturing; Machine Learning Strategies and Green Perspectives
Nanomaterials · 2022
Georgios Konstantopoulos, Elias P. Koumoulos, Costas A. Charitidis
Read original paper ↗ ·Accelerated prediction of atomically precise cluster structures using on-the-fly machine learning
npj Computational Materials · 2022
Yunzhe Wang, Shanping Liu, Peter Lile, Sam Walton Norwood, Alberto Hernández, Sukriti Manna, Tim Mueller
Read original paper ↗ ·DeepXRD, a Deep Learning Model for Predicting XRD spectrum from Material Composition
ACS Applied Materials & Interfaces · 2022
Rongzhi Dong, Yong Zhao, Yuqi Song, Nihang Fu, Sadman Sadeed Omee, Sourin Dey, Qinyang Li, Lai Wei, Jianjun Hu
Read original paper ↗ ·Computation-informed optimization of Ni(PyC)2 functionalization for noble gas separations
Cell Reports Physical Science · 2022
Nickolas Gantzler, Min‐Bum Kim, Alexander J. Robinson, Maxwell W. Terban, Sanjit Ghose, Robert E. Dinnebier, Arthur H. P. York, Davide Tiana, Cory M. Simon, Praveen K. Thallapally
Read original paper ↗ ·Synthesis of a bifunctional metal-organic framework membrane for the removal of anionic and cationic heavy metals from wastewater
Research Square · 2022
Hao Cui, Yi Song, Jinjiang Pan, Zhenmao Jiang, Shiqiang Wei, Lei Li
Read original paper ↗ ·Energy landscapes in inorganic chemistry
Elsevier eBooks · 2022
Johann Christian Schön
Read original paper ↗ ·Into the Unknown: How Computation Can Help Explore Uncharted Material Space
Journal of the American Chemical Society · 2022
Austin M. Mroz, Víctor Posligua, Andrew Tarzia, Emma Helen Wolpert, Kim E. Jelfs
Read original paper ↗ ·Machine Learning in the Development of Adsorbents for Clean Energy Application and Greenhouse Gas Capture
Advanced Science · 2022
Haoxin Mai, Tu C. Le, Dehong Chen, David Alan Winkler, Rachel A. Caruso
Read original paper ↗ ·A Self-Evolutionary Methodology for Reverse Design of Novel MOFs
The Journal of Physical Chemistry A · 2022
Tongan Yan, Zhiyuan Bi, Dahuan Liu, Xiaonan Zhang, Gang Lu, Qingyuan Yang
Read original paper ↗ ·Automated and intelligent chemical synthesis
Scientia Sinica Chimica · 2022
Ling Yu, Changxu Lin, Da Zhou, Lingyun Cao, Cheng Wang
Read original paper ↗ ·Modelling carbon capture on metal-organic frameworks with quantum computing
EPJ Quantum Technology · 2022
Gabriel Greene‐Diniz, David Zsolt Manrique, Wassil Sennane, Yann Magnin, Elvira Shishenina, Philippe Cordier, Philip L. Llewellyn, Michał Krompiec, Marko J. Rančić, David Muñoz Ramo
Read original paper ↗ ·A review of recent advances and applications of machine learning in tribology
Physical Chemistry Chemical Physics · 2023
Abhishek T. Sose, Soumil Y. Joshi, Lakshmi Kumar Kunche, Fangxi Wang, Sanket A. Deshmukh
Read original paper ↗ ·Artificial intelligence in multiscale scaffolds for cancer organoids testbed
Elsevier eBooks · 2023
Dinesh R. Katti, Kalpana S. Katti, Hanmant K. Gaikwad, Sharad V. Jaswandkar
Read original paper ↗ ·Influence of anions on the synthesis of Cu( i )-based coordination polymers along with a series of derived materials for selective photocatalytic properties
Molecular Systems Design & Engineering · 2023
Xiao-Sa Zhang, Jia-Liang Cui, Yu Liu, Wenze Li, Yan Jun Liu, Hong Zhao Xiang, Jian Luan
Read original paper ↗ ·Machine learning of isomerization in porous molecular frameworks: exploring functional group pair distance distributions
Inorganic Chemistry Frontiers · 2023
Maryam Nurhuda, Yusuf Hafidh, Cansu Dogan, Daniel M. Packwood, Carole Celia Perry, Matthew A. Addicoat
Read original paper ↗ ·ARC–MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning
Chemistry of Materials · 2023
Jake Burner, Jun Luo, Andrew White, Adam Mirmiran, Ohmin Kwon, Peter G. Boyd, Steven M. Maley, Marco Gibaldi, Scott Simrod, Victoria Ogden, Tom K. Woo
Read original paper ↗ ·Machine Learning‐Aided Discovery of Nanoporous Materials for Energy‐ and Environmental‐Related Applications
Venue not supplied by source · 2023
Archit Datar, Qiang Lyu, Li‐Chiang Lin
Read original paper ↗ ·Is GPT-3 all you need for low-data discovery in chemistry?
ChemRxiv · 2023
Kevin Maik Jablonka, Philippe Schwaller, Andres Ortega‐Guerrero, Berend Smit
Read original paper ↗ ·Investigations on the Factors Influencing the Mercaptan Removal through Adsorption with Metal‐Organic Frameworks
ChemistrySelect · 2023
Yaojun Zeng, Xinyang Fu, Dandan Jia, Junnan Jiang, Jianing Xu, Hongyi Gao
Read original paper ↗ ·Data Driven Discovery of MOFs for Hydrogen Gas Adsorption
Journal of Chemical Theory and Computation · 2023
Samrendra Kumar Singh, Abhishek T. Sose, Fangxi Wang, Karteek K. Bejagam, Sanket A. Deshmukh
Read original paper ↗ ·Data Driven Computational Design and Experimental Validation of Drugs for Accelerated Mitigation of Pandemic-like Scenarios
The Journal of Physical Chemistry Letters · 2023
Samrendra Kumar Singh, Kelsie M. King, Cole Gannett, Christina Chuong, Soumil Y. Joshi, Charles Plate, Parisa Farzeen, Emily M. Webb, Lakshmi Kumar Kunche, James Weger‐Lucarelli, Andrew N. Lowell, Anne M. Brown, Sanket A. Deshmukh
Read original paper ↗ ·Interfacial Engineering of Heterogeneous Reactions for MOF‐on‐MOF Heterostructures
Small · 2023
Lujiao Mao, Jinjie Qian
Read original paper ↗ ·Accelerated Discovery of Metal–Organic Frameworks for CO 2 Capture by Artificial Intelligence
Industrial & Engineering Chemistry Research · 2023
Hasan Can Gülbalkan, Gokhan Onder Aksu, Goktug Ercakir, Seda Keskın
Read original paper ↗ ·CO2 adsorption using functionalized metal–organic frameworks under low pressure: Contribution of functional groups, excluding amines, to adsorption
Chemical Engineering Journal · 2023
Gyudong Lee, Imteaz Ahmed, Sung Hwa Jhung
Read original paper ↗ ·Deep learning-based recommendation system for metal–organic frameworks (MOFs)
Digital Discovery · 2024
Xiaoqi Zhang, Kevin Maik Jablonka, Berend Smit
Read original paper ↗ ·Leveraging large language models for predictive chemistry
Nature Machine Intelligence · 2024
Kevin Maik Jablonka, Philippe Schwaller, Andres Ortega‐Guerrero, Berend Smit
Read original paper ↗ ·Unraveling the separation mechanism of gas mixtures in MOFs by combining the breakthrough curve with machine learning and high-throughput calculation
Chemical Engineering Science · 2024
Jinfeng Li, Yu Li, Yizhen Situ, Yufang Wu, Wenfei Wang, Lanqing Huang, Chengzhi Cai, Xiaoshan Huang, Yafang Guan, Shouxin Zhang, Heguo Li, Li Li, Yue Zhao, Liang Hong, Zhiwei Qiao
Read original paper ↗ ·Computational Simulations of Metal–Organic Frameworks to Enhance Adsorption Applications
Advanced Materials · 2024
Hilal Daglar, Hasan Can Gülbalkan, Gokhan Onder Aksu, Seda Keskın
Read original paper ↗ ·Development of the design and synthesis of metal–organic frameworks (MOFs) – from large scale attempts, functional oriented modifications, to artificial intelligence (AI) predictions
Chemical Society Reviews · 2024
Zongsu Han, Yihao Yang, Joshua Rushlow, Jiatong Huo, Zhaoyi Liu, Yu‐Chuan Hsu, Rujie Yin, Mengmeng Wang, Rong‐Ran Liang, Kunyu Wang, Hong-Cai “Joe” Zhou
Read original paper ↗ ·Application of machine learning in CCUS
Elsevier eBooks · 2024
Ramesh K. Agarwal, Danqing Liu
Read original paper ↗ ·AI4Materials: Transforming the landscape of materials science and enigneering
Review of Materials Research · 2025
Xue Feng Jiang, Dezhen Xue, Yang Bai, William Yi Wang, Jianjun Liu, Mingli Yang, Yanjing Su
Read original paper ↗ ·Computer-aided metal–organic framework screening and design approaches toward efficient carbon capture processes
Molecular Systems Design & Engineering · 2025
Zihao Wang, Teng Zhou
Read original paper ↗ ·Generative AI for design of nanoporous materials: review and future prospects
Digital Discovery · 2025
Evan Xie, Xijun Wang, Joern Ilja Siepmann, Haoyuan Chen, Randall Q. Snurr
Read original paper ↗ ·Machine Learning Descriptors for CO2 Capture Materials
Molecules · 2025
Ibrahim B. Orhan, Yuankai Zhao, Ravichandar Babarao, Aaron W. Thornton, Tu C. Le
Read original paper ↗ ·Harnessing stimuli-responsive moieties for next-gen smart metal-organic frameworks (MOFs): Designing strategies, key advancements and future perspectives
Applied Materials Today · 2025
Souvik Mondal, Saptarshi Roy, Mohamed Ksibi, Md. Ahmaruzzaman
Read original paper ↗ ·Recent advances in computational screening of metal-organic frameworks for carbon capture
Journal of environmental chemical engineering · 2025
Iradat Hussain Mafat, Sridhar Palla
Read original paper ↗ ·Inverse Design of Metal‐Organic Frameworks for CH 4 /N 2 Separation Enabled by Coupled Machine Learning and Genetic Algorithms
Advanced Science · 2025
Wenxuan Li, Xiaonan Zhang, Hao Guo, Lingchuan Li, Lifeng Ding, Qingyuan Yang
Read original paper ↗ ·Machine learning to design metal–organic frameworks: progress and challenges from a data efficiency perspective
Materials Horizons · 2025
Diego A. Gómez‐Gualdrón, Tatiane Gercina de Vilas, Katherine Ardila, Fernando Fajardo-Rojas, Alexander J. Pak
Read original paper ↗ ·