Theoretical studies of metal-organic frameworks: Calculation methods and applications in catalysis, gas separation, and energy storage
出版年份 2022 全文链接
标题
Theoretical studies of metal-organic frameworks: Calculation methods and applications in catalysis, gas separation, and energy storage
作者
关键词
-
出版物
COORDINATION CHEMISTRY REVIEWS
Volume 469, Issue -, Pages 214670
出版商
Elsevier BV
发表日期
2022-06-22
DOI
10.1016/j.ccr.2022.214670
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Robust Nickel-Based Metal–Organic Framework for Highly Efficient Methane Purification and Capture
- (2022) Shi Tu et al. ACS Applied Materials & Interfaces
- Alternate Storage of Opposite Charges in Multisites for High‐Energy‐Density Al–MOF Batteries
- (2022) Yuxi Guo et al. ADVANCED MATERIALS
- A High Conductivity 1D π–d Conjugated Metal–Organic Framework with Efficient Polysulfide Trapping‐Diffusion‐Catalysis in Lithium–Sulfur Batteries
- (2022) Dawei Yang et al. ADVANCED MATERIALS
- Interfacial Fe‐O‐Ni‐O‐Fe Bonding Regulates the Active Ni Sites of Ni‐MOFs via Iron Doping and Decorating with FeOOH for Super‐Efficient Oxygen Evolution
- (2022) Cheng-Fei Li et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- PyRESP: A flexible program for polarizable force field parameterizations
- (2022) Shiji Zhao et al. BIOPHYSICAL JOURNAL
- Development of hybrid machine learning-based carbonation models with weighting function
- (2022) Ziyu Chen et al. CONSTRUCTION AND BUILDING MATERIALS
- Metal organic frameworks derived Ni-doped hierarchical NiXCo1-XS@C bundled-like nanostructures for enhanced supercapacitors
- (2022) Chen Huang et al. ELECTROCHIMICA ACTA
- Introducing artificial MOFs for improved machine learning predictions: Identification of top-performing materials for methane storage
- (2022) George S. Fanourgakis et al. JOURNAL OF CHEMICAL PHYSICS
- Metal-Organic Frameworks Properties from Hybrid Density Functional Approximations
- (2022) Lorenzo Donà et al. JOURNAL OF CHEMICAL PHYSICS
- Development of a Many-Body Force Field for Aqueous Alkali Metal and Halogen Ions: An Energy Decomposition Analysis Guided Approach
- (2022) Akshaya Kumar Das et al. Journal of Chemical Theory and Computation
- Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential
- (2022) Maarten Cools-Ceuppens et al. Journal of Chemical Theory and Computation
- Bridging the Experiment-Calculation Divide: Machine Learning Corrections to Redox Potential Calculations in Implicit and Explicit Solvent Models
- (2022) Eugen Hruska et al. Journal of Chemical Theory and Computation
- Boosting the Optoelectronic Performance by Regulating Exciton Behaviors in a Porous Semiconductive Metal–Organic Framework
- (2022) Chengyu Liang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2022) Fatemeh Shahbazi Farahani et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2022) Lifang Liu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2022) Wei Gong et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Selective ligand removal to improve accessibility of active sites in hierarchical MOFs for heterogeneous photocatalysis
- (2022) Shaghayegh Naghdi et al. Nature Communications
- Insight into the Effect of the d-Orbital Energy of Copper Ions in Metal–Organic Frameworks on the Selectivity of Electroreduction of CO2 to CH4
- (2022) Yuan-Yuan Liu et al. ACS Catalysis
- Functionalized UiO-66(Ce) for photocatalytic organic transformation: the role of active sites modulated by ligand functionalization
- (2022) Huiling Chen et al. Catalysis Science & Technology
- Plasma-induced transformation: a new strategy to in situ engineer MOF-derived heterointerface for high-efficiency electrochemical hydrogen evolution
- (2022) Xin Kong et al. Journal of Materials Chemistry A
- Two-dimensional metal–organic framework Mo3(C2O)12 as a promising single-atom catalyst for selective nitrogen-to-ammonia conversion
- (2022) Zhen Feng et al. Journal of Materials Chemistry A
- Heterostructured ferroelectric BaTiO3@MOF-Fe/Co electrocatalysts for efficient oxygen evolution reaction
- (2022) Shuang Wang et al. Journal of Materials Chemistry A
- Electron Redistributed S‐Doped Nickel Iron Phosphides Derived from One‐Step Phosphatization of MOFs for Significantly Boosting Electrochemical Water Splitting
- (2022) Songsong Li et al. ADVANCED FUNCTIONAL MATERIALS
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- (2022) Xiaomei Jiang et al. CARBON
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- (2022) Hongchang Hao et al. CHEMICAL REVIEWS
- Barriers to predictive high-throughput screening for spin-crossover
- (2022) Daniel Mejía-Rodríguez et al. COMPUTATIONAL MATERIALS SCIENCE
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- (2022) Yuhang Yang et al. COMPUTATIONAL MATERIALS SCIENCE
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- (2022) Xinzhi Luo et al. COORDINATION CHEMISTRY REVIEWS
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- (2022) Payal Chatterjee et al. Journal of Chemical Theory and Computation
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- (2022) Annika F. Möslein et al. Journal of Physical Chemistry Letters
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- (2022) Marvin P. Bernhardt et al. Journal of Physical Chemistry Letters
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- (2022) Xin Chen et al. LANGMUIR
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- (2022) Jingyan Guan et al. ACS Catalysis
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- (2022) Mohamed Barhoumi et al. ACS Omega
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- (2022) Mesut Kesek et al. Computational Condensed Matter
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- (2022) Yan Fan et al. APPLIED SURFACE SCIENCE
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- (2022) Oskar Cheong et al. APPLIED SURFACE SCIENCE
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- (2022) Nailton M. Rodrigues et al. COMPUTATIONAL MATERIALS SCIENCE
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- (2021) Hong-Hyun Kim et al. ACS Applied Materials & Interfaces
- Tailoring electronic structure and size of ultrastable M‐MOFs (M = Co, Ni) with enhanced electroconductivity for high‐performance supercapacitor
- (2021) Sanping Chen et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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- (2021) Leily Majidi et al. ADVANCED MATERIALS
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- (2021) Tianliang Yu et al. CHEMISTRY-A EUROPEAN JOURNAL
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- (2021) Jingjuan Liu et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Metallic two-dimensional metal-organic framework arrays for ultrafast water splitting
- (2021) Yuntong Sun et al. JOURNAL OF POWER SOURCES
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- (2021) Xiao-Feng Qiu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Exposing unsaturated Cu1-O2 sites in nanoscale Cu-MOF for efficient electrocatalytic hydrogen evolution
- (2021) Weiren Cheng et al. Science Advances
- High‐throughput computational screening of porous polymer networks for natural gas sweetening based on a neural network
- (2021) Xiuyang Lu et al. AICHE JOURNAL
- A local-orbital density functional formalism for a many-body atomic Hamiltonian: Hubbard–Hund’s coupling and DFT + U functional
- (2021) Diego Soler-Polo et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Continuous Breathing Rare-Earth MOFs Based on Hexanuclear Clusters with Gas Trapping Properties
- (2021) Giasemi K. Angeli et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The activation of Co-MOF-74 with open metal sites and their corresponding CO/N2 adsorptive separation performance
- (2021) Xiaowu Liang et al. MICROPOROUS AND MESOPOROUS MATERIALS
- Ligand-Engineered Metal–Organic Frameworks for Electrochemical Reduction of Carbon Dioxide to Carbon Monoxide
- (2021) Tareq A. Al-Attas et al. ACS Catalysis
- Suppressing the metal-metal interaction by CoZn0.5V1.5O4 derived from two-dimensional metal-organic frameworks for supercapacitors
- (2021) Fang Yuan et al. Science China-Materials
- Manipulating Pore Topology and Functionality to Promote Fluorocarbon-Based Adsorption Cooling
- (2021) Dushyant Barpaga et al. ACCOUNTS OF CHEMICAL RESEARCH
- Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening
- (2021) Sauradeep Majumdar et al. ACS Applied Materials & Interfaces
- Thermo‐Optically Designed Scalable Photonic Films with High Thermal Conductivity for Subambient and Above‐Ambient Radiative Cooling
- (2021) Pengli Li et al. ADVANCED FUNCTIONAL MATERIALS
- Tailoring Layer Number of 2D Porphyrin‐Based MOFs Towards Photocoupled Electroreduction of CO 2
- (2021) Deren Yang et al. ADVANCED MATERIALS
- A General Strategy to Immobilize Single‐Atom Catalysts in Metal–Organic Frameworks for Enhanced Photocatalysis
- (2021) Jianfei Sui et al. ADVANCED MATERIALS
- Metal‐Organic Framework Glass Anode with an Exceptional Cycling‐Induced Capacity Enhancement for Lithium‐Ion Batteries
- (2021) Chengwei Gao et al. ADVANCED MATERIALS
- Highly Ethylene‐Selective Electrocatalytic CO 2 Reduction Enabled by Isolated Cu−S Motifs in Metal–Organic Framework Based Precatalysts
- (2021) Chun Fang Wen et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Efficient and selective electrochemical reduction of nitrate to N2 by relay catalytic effects of Fe-Ni bimetallic sites on MOF-derived structure
- (2021) Jie Sun et al. APPLIED CATALYSIS B-ENVIRONMENTAL
- Two‐dimensional Metal‐organic Frameworks for Electrochemical CO 2 Reduction Reaction
- (2021) Tingting Zhan et al. ChemCatChem
- MOF-derived ruthenium-doped amorphous molybdenum dioxide hybrid for highly efficient hydrogen evolution reaction in alkaline media
- (2021) Ji-Yuan Han et al. CHEMICAL COMMUNICATIONS
- Assessing CH4/N2 separation potential of MOFs, COFs, IL/MOF, MOF/Polymer, and COF/Polymer composites
- (2021) Hasan Can Gulbalkan et al. CHEMICAL ENGINEERING JOURNAL
- CoS2 quantum dots modified by ZIF-67 and anchored on reduced graphene oxide as an efficient catalyst for hydrogen evolution reaction
- (2021) Jibo Jiang et al. CHEMICAL ENGINEERING JOURNAL
- Encapsulation of selenium in MOF-derived N,O-codoped porous flower-like carbon host for Na-Se batteries
- (2021) Fengping Xiao et al. CHEMICAL ENGINEERING JOURNAL
- High entropy alloy/C nanoparticles derived from polymetallic MOF as promising electrocatalysts for alkaline oxygen evolution reaction
- (2021) Shiqi Wang et al. CHEMICAL ENGINEERING JOURNAL
- A comprehensive exploration about the effects of O2, SO2 and NO on As2O3 adsorption over Cu/γ-Al2O3 SCR catalyst: A DFT study
- (2021) Jiaying Xing et al. CHEMICAL ENGINEERING SCIENCE
- Can Charge‐Modulated Metal‐Organic Frameworks Achieve High‐Performance CO 2 Capture and Separation over H 2 , N 2 , and CH 4 ?
- (2021) Maohuai Wang et al. ChemSusChem
- Bimetallic metal–organic frameworks and MOF-derived composites: Recent progress on electro- and photoelectrocatalytic applications
- (2021) Yingtang Zhou et al. COORDINATION CHEMISTRY REVIEWS
- Recent progress in Co–based metal–organic framework derivatives for advanced batteries
- (2021) Jianen Zhou et al. JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
- Band gap bowing and spectral width of Ga(1−x)InxN alloys for modelling light emitting diodes
- (2021) Christian Tantardini et al. PHYSICA B-CONDENSED MATTER
- Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning
- (2021) Zheng Cheng et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Efficient N2/CH4 separation in a stable metal–organic framework with high density of open Cr sites
- (2021) Feifei Zhang et al. SEPARATION AND PURIFICATION TECHNOLOGY
- Nanostructured Conductive Metal Organic Frameworks for Sustainable Low Charge Overpotentials in Li–Air Batteries
- (2021) Leily Majidi et al. Small
- Insights into highly efficient photodegradation of poly/perfluoroalkyl substances by In-MOF/BiOF heterojunctions: Built-in electric field and strong surface adsorption
- (2021) Jingzhen Wang et al. APPLIED CATALYSIS B-ENVIRONMENTAL
- Boosting photo-Fenton process enabled by ligand-to-cluster charge transfer excitations in iron-based metal organic framework
- (2021) Wen-Qiang Li et al. APPLIED CATALYSIS B-ENVIRONMENTAL
- Rapid microwave synthesis of Ru-supported partially carbonized conductive metal–organic framework for efficient hydrogen evolution
- (2021) Xueke Wu et al. CHEMICAL ENGINEERING JOURNAL
- Insights into shale gas adsorption and an improved method for characterizing adsorption isotherm from molecular perspectives
- (2021) Xiaofei Hu et al. CHEMICAL ENGINEERING JOURNAL
- Balancing the CO2 adsorption properties and the regeneration energy consumption via the functional molecular engineering hierarchical pore-interface structure
- (2021) Xuefei An et al. CHEMICAL ENGINEERING JOURNAL
- A metal-organic framework (MOF)-based temperature swing adsorption cycle for postcombustion CO2 capture from wet flue gas
- (2021) Shing Bo Peh et al. CHEMICAL ENGINEERING SCIENCE
- Dicyanamide-perovskites at the edge of dense hybrid organic–inorganic materials
- (2021) Javier García-Ben et al. COORDINATION CHEMISTRY REVIEWS
- Two-dimensional square metal organic framework as promising cathode material for lithium-sulfur battery with high theoretical energy density
- (2021) Dachang Chen et al. JOURNAL OF COLLOID AND INTERFACE SCIENCE
- Performance comparison of hybrid functionals for describing narrow-gap semiconductors: A study on low-temperature thermoelectric material α-SrSi2
- (2021) Daishi Shiojiri et al. Computational Condensed Matter
- Ultrahigh Hydrogen Uptake in an Interpenetrated Zn 4 O-Based Metal–Organic Framework
- (2021) Fu-Gang Li et al. CCS Chemistry
- First-Principles Investigation of Ru- and Pt-Doped TiO2 Brookite Surfaces
- (2020) Ratshilumela Steve Dima et al. International Journal of Electrochemical Science
- On the Electronic and Optical Properties of Metal–Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2
- (2020) Gloria Capano et al. Journal of Physical Chemistry C
- Molecular understanding of charge storage and charging dynamics in supercapacitors with MOF electrodes and ionic liquid electrolytes
- (2020) Sheng Bi et al. NATURE MATERIALS
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- (2020) Yi-Chia Tsai et al. ACS Omega
- Insights into the Electronic Properties and Charge Transfer Mechanism of a Porphyrin Ruthenium-Based Metal–Organic Framework
- (2020) Andres Ortega-Guerrero et al. CHEMISTRY OF MATERIALS
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- (2020) Guangtong Hai et al. Nano Energy
- In situ construction MoS2-Pt nanosheets on 3D MOF-derived S, N-doped carbon substrate for highly efficient alkaline hydrogen evolution reaction
- (2020) Jian Rong et al. CHEMICAL ENGINEERING JOURNAL
- Robust Machine Learning Models for Predicting High CO2 Working Capacity and CO2/H2 Selectivity of Gas Adsorption in Metal Organic Frameworks for Pre-Combustion Carbon Capture
- (2019) Hana Dureckova et al. Journal of Physical Chemistry C
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- (2019) Joana Monteiro Baptista et al. CHEMICAL ENGINEERING JOURNAL
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- (2019) Peng Xu et al. MATHEMATICAL PROGRAMMING
- Confined Synthesis of 2D Nanostructured Materials toward Electrocatalysis
- (2019) Zhenhua Li et al. Advanced Energy Materials
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- (2019) M. Shishkin et al. JOURNAL OF CHEMICAL PHYSICS
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- (2019) Shaonan Gu et al. JOURNAL OF POWER SOURCES
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- (2019) Alauddin Ahmed et al. Nature Communications
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- (2019) Hong Liang et al. APL Materials
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- (2019) Fengxiang Zhou et al. ACS Applied Materials & Interfaces
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- (2019) Jialin Gu et al. CHEMICAL ENGINEERING JOURNAL
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- (2019) Yongchul G. Chung et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
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- (2019) Tilak Das et al. Journal of Chemical Theory and Computation
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- (2019) Junxian Liu et al. Journal of Physical Chemistry Letters
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- (2019) Peter G. Boyd et al. NATURE
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- (2018) Keisuke Wada et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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- (2018) Terence D. Musho et al. JOURNAL OF ELECTRONIC MATERIALS
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- (2018) Xin-Ping Wu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2018) Peyman Z. Moghadam et al. Nature Communications
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- (2018) Yujie Pu et al. RSC Advances
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- (2018) Yi Li et al. AIP Advances
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- (2018) Yan Feng et al. Sustainable Energy & Fuels
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- (2018) Xin Mao et al. JOURNAL OF CATALYSIS
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- (2018) Zhiwei Qiao et al. Journal of Materials Chemistry A
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- (2018) Noemí Hernández-Haro et al. CHEMICAL PHYSICS
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- (2018) Xin Chen et al. APPLIED SURFACE SCIENCE
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- (2018) Yu Tian et al. APPLIED SURFACE SCIENCE
- Tailoring Metalloporphyrin Frameworks for an Efficient Carbon Dioxide Electroreduction: Selectively Stabilizing Key Intermediates with H-Bonding Pockets
- (2017) Sippakorn Wannakao et al. INORGANIC CHEMISTRY
- High-Throughput Computational Screening of Multivariate Metal–Organic Frameworks (MTV-MOFs) for CO2 Capture
- (2017) Song Li et al. Journal of Physical Chemistry Letters
- Machine Learning Using Combined Structural and Chemical Descriptors for Prediction of Methane Adsorption Performance of Metal Organic Frameworks (MOFs)
- (2017) Maryam Pardakhti et al. ACS Combinatorial Science
- Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage
- (2016) Diego A. Gómez-Gualdrón et al. Energy & Environmental Science
- Extension of the Universal Force Field for Metal–Organic Frameworks
- (2016) Damien E. Coupry et al. Journal of Chemical Theory and Computation
- RESCU: A real space electronic structure method
- (2016) Vincent Michaud-Rioux et al. JOURNAL OF COMPUTATIONAL PHYSICS
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- (2016) Ctirad Červinka et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2015) Jesse G. McDaniel et al. Journal of Physical Chemistry C
- Electronic structure and optical properties of CdO from bulk to nanosheet: DFT approach
- (2015) Saleem Ayaz Khan et al. OPTICAL MATERIALS
- Ab initio calculation of electronic charge mobility in metal–organic frameworks
- (2015) Terence Musho et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computational Design of Metal–Organic Frameworks Based on Stable Zirconium Building Units for Storage and Delivery of Methane
- (2014) Diego A. Gomez-Gualdron et al. CHEMISTRY OF MATERIALS
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- (2014) Yongchul G. Chung et al. CHEMISTRY OF MATERIALS
- Construction and Characterization of Structure Models of Crystalline Porous Polymers
- (2014) Richard Luis Martin et al. CRYSTAL GROWTH & DESIGN
- Band Gap Engineering of Paradigm MOF-5
- (2014) Li-Ming Yang et al. CRYSTAL GROWTH & DESIGN
- High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature
- (2014) Yamil J. Colón et al. Journal of Physical Chemistry C
- Engineering of Band Gap in Metal–Organic Frameworks by Functionalizing Organic Linker: A Systematic Density Functional Theory Investigation
- (2014) Hung Q. Pham et al. Journal of Physical Chemistry C
- Rapid and Accurate Machine Learning Recognition of High Performing Metal Organic Frameworks for CO2 Capture
- (2014) Michael Fernandez et al. Journal of Physical Chemistry Letters
- Lewis Acid–Base Interactions between Polysulfides and Metal Organic Framework in Lithium Sulfur Batteries
- (2014) Jianming Zheng et al. NANO LETTERS
- Thermal and mechanical stability of zeolitic imidazolate frameworks polymorphs
- (2014) Lila Bouëssel du Bourg et al. APL Materials
- Reversible crystal-to-amorphous-to-crystal phase transition and a large magnetocaloric effect in a spongelike metal organic framework material
- (2013) Chong-Bin Tian et al. CHEMICAL COMMUNICATIONS
- Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs
- (2013) Jacob Goldsmith et al. CHEMISTRY OF MATERIALS
- Mapping of Functional Groups in Metal-Organic Frameworks
- (2013) X. Kong et al. SCIENCE
- Accelerating Applications of Metal–Organic Frameworks for Gas Adsorption and Separation by Computational Screening of Materials
- (2012) Taku Watanabe et al. LANGMUIR
- In silico screening of carbon-capture materials
- (2012) Li-Chiang Lin et al. NATURE MATERIALS
- Large-scale screening of hypothetical metal–organic frameworks
- (2011) Christopher E. Wilmer et al. Nature Chemistry
- Design of Electrode Materials for Lithium-Ion Batteries: The Example of Metal−Organic Frameworks
- (2010) C. Combelles et al. Journal of Physical Chemistry C
- Efficient Band Gap Prediction for Solids
- (2010) M. K. Y. Chan et al. PHYSICAL REVIEW LETTERS
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