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Density functional study of hydrogen sulfide adsorption mechanism on activated carbon

Fuel processing technology, 2018-03, Vol.171, p.258-264

2018

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Effects of water vapor and trace gas impurities in flue gas on CO2 capture in zeolitic imidazolate frameworks: The significant role of functional groups

Fuel (Guildford), 2017-07, Vol.200, p.244-251

2017

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Highly Selective Separations of C2H2/C2H4 and C2H2/C2H6 in Metal–Organic Frameworks via Pore Environment Design

Industrial & engineering chemistry research, 2019-10, Vol.58 (43), p.19946-19957

2019

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Effects of functional groups for CO2 capture using metal organic frameworks

Frontiers of chemical science and engineering, 2021-04, Vol.15 (2), p.437-449

2021

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Ab Initio Study of Gas Adsorption in Metal–Organic Frameworks Modified by Lithium: The Significant Role of Li-Containing Functional Groups

Journal of physical chemistry. C, 2018-08, Vol.122 (32), p.18395-18404

2018

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Multi-scale multi-class conditional generative adversarial network for handwritten character generation

The Journal of supercomputing, 2019-04, Vol.75 (4), p.1922-1940

2019

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Porous aromatic frameworks with metallized catecholate ligands for CO2 capture from gas mixtures: A molecular simulation study

Fuel (Guildford), 2022-07, Vol.319, p.123768, Article 123768

2022

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High CO2 adsorption capacities in UiO type MOFs comprising heterocyclic ligand

Microporous and mesoporous materials, 2018-01, Vol.256, p.25-31

2018

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Interlayer Charge Transfer Regulates Single-Atom Catalytic Activity on Electride/Graphene 2D Heterojunctions

Journal of the American Chemical Society, 2023-03, Vol.145 (8), p.4774-4783

2023

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High-Throughput Screening of Anion-Pillared Metal–Organic Frameworks for the Separation of Light Hydrocarbons

Journal of physical chemistry. C, 2021-09, Vol.125 (36), p.20076-20086

2021

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Elemental mercury removal from syngas by porous carbon-supported CuCl2 sorbents

Fuel (Guildford), 2019-03, Vol.239, p.138-144

2019

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Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation

ACS applied materials & interfaces, 2021-03, Vol.13 (9), p.11039-11049

2021

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Post-synthetic metalation of porous framework materials for achieving high natural gas storage and working capacity: A GCMC simulation study

Microporous and mesoporous materials, 2021-02, Vol.315, p.110931, Article 110931

2021

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Effects of incorporated oxygen and sulfur heteroatoms into ligands for CO2/N2 and CO2/CH4 separation in metal-organic frameworks: A molecular simulation study

Fuel (Guildford), 2018-08, Vol.226, p.591-597

2018

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Roles of Oxygen Functional Groups in Hydrogen Sulfide Adsorption on Activated Carbon Surface: A Density Functional Study

Industrial & engineering chemistry research, 2019-04, Vol.58 (14), p.5526-5532

2019

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Computational Screening of Alkali, Alkaline Earth, and Transition Metals Alkoxide-Functionalized Metal–Organic Frameworks for CO2 Capture

Journal of physical chemistry. C, 2018-08, Vol.122 (33), p.19015-19024

2018

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Effects of CO2 atmosphere on low-rank coal pyrolysis based on ReaxFF molecular dynamics

RSC advances, 2023-01, Vol.13 (3), p.1935-1942

2023

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Metal–Organic Frameworks Grafted by Univariate and Multivariate Heterocycles for Enhancing CO2 Capture: A Molecular Simulation Study

Industrial & engineering chemistry research, 2019-02, Vol.58 (6), p.2195-2205

2019

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Chelation of transition metals into MOFs as a promising method for enhancing CO2 capture: A computational study

AIChE journal, 2020-02, Vol.66 (2), p.n/a

2020

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Metal-organic frameworks chelated by zinc fluorides for ultra-high affinity to acetylene during C2/C1 separations

Fuel (Guildford), 2020-04, Vol.266, p.117037, Article 117037

2020

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Computational screening of heterocycle decorations in metal-organic frameworks for efficient C2/C1 adsorption and separation

Fuel (Guildford), 2020-11, Vol.279, p.118431, Article 118431

2020

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Effects of CO 2 atmosphere on low-rank coal pyrolysis based on ReaxFF molecular dynamics

RSC advances, 2023-01, Vol.13 (3), p.1935-1942

2023

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Highly efficient separations of C2H2 from C2H2/CO and C2H2/H2 in metal–organic frameworks with ZnF2 chelation: A molecular simulation study

Fuel (Guildford), 2020-07, Vol.271, p.117598, Article 117598

2020

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Computational Design of Porous Framework Materials with Transition-Metal Alkoxide Ligands for Highly Selective Separation of N 2 over CH 4

Industrial & engineering chemistry research, 2021-01, Vol.60 (1), p.378-386

2021

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Metal–Organic Frameworks Grafted by Univariate and Multivariate Heterocycles for Enhancing CO 2 Capture: A Molecular Simulation Study

Industrial & engineering chemistry research, 2019-02, Vol.58 (6), p.2195-2205

2019

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Density functional study of hydrogen sulfide adsorption mechanism on activated carbon

Effects of water vapor and trace gas impurities in flue gas on CO2 capture in zeolitic imidazolate frameworks: The significant role of functional groups

Highly Selective Separations of C2H2/C2H4 and C2H2/C2H6 in Metal–Organic Frameworks via Pore Environment Design

Effects of functional groups for CO2 capture using metal organic frameworks

Ab Initio Study of Gas Adsorption in Metal–Organic Frameworks Modified by Lithium: The Significant Role of Li-Containing Functional Groups

Multi-scale multi-class conditional generative adversarial network for handwritten character generation

Porous aromatic frameworks with metallized catecholate ligands for CO2 capture from gas mixtures: A molecular simulation study

High CO2 adsorption capacities in UiO type MOFs comprising heterocyclic ligand

Interlayer Charge Transfer Regulates Single-Atom Catalytic Activity on Electride/Graphene 2D Heterojunctions

High-Throughput Screening of Anion-Pillared Metal–Organic Frameworks for the Separation of Light Hydrocarbons

Elemental mercury removal from syngas by porous carbon-supported CuCl2 sorbents

Construction of an Anion-Pillared MOF Database and the Screening of MOFs Suitable for Xe/Kr Separation

Post-synthetic metalation of porous framework materials for achieving high natural gas storage and working capacity: A GCMC simulation study

Effects of incorporated oxygen and sulfur heteroatoms into ligands for CO2/N2 and CO2/CH4 separation in metal-organic frameworks: A molecular simulation study

Roles of Oxygen Functional Groups in Hydrogen Sulfide Adsorption on Activated Carbon Surface: A Density Functional Study

Computational Screening of Alkali, Alkaline Earth, and Transition Metals Alkoxide-Functionalized Metal–Organic Frameworks for CO2 Capture

Effects of CO2 atmosphere on low-rank coal pyrolysis based on ReaxFF molecular dynamics

Metal–Organic Frameworks Grafted by Univariate and Multivariate Heterocycles for Enhancing CO2 Capture: A Molecular Simulation Study

Chelation of transition metals into MOFs as a promising method for enhancing CO2 capture: A computational study

Metal-organic frameworks chelated by zinc fluorides for ultra-high affinity to acetylene during C2/C1 separations

Computational screening of heterocycle decorations in metal-organic frameworks for efficient C2/C1 adsorption and separation

Effects of CO 2 atmosphere on low-rank coal pyrolysis based on ReaxFF molecular dynamics

Highly efficient separations of C2H2 from C2H2/CO and C2H2/H2 in metal–organic frameworks with ZnF2 chelation: A molecular simulation study

Computational Design of Porous Framework Materials with Transition-Metal Alkoxide Ligands for Highly Selective Separation of N 2 over CH 4

Metal–Organic Frameworks Grafted by Univariate and Multivariate Heterocycles for Enhancing CO 2 Capture: A Molecular Simulation Study

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