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Theoretical investigation of ZIFs as adsorbents or membranes for separating noble gas mixtures: applying a newer method for predicting performances

Journal of porous materials, 2021-06, Vol.28 (3), p.905-917

Gurdal, Yeliz

2021

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Predicting Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations

Journal of physical chemistry. C, 2013-03, Vol.117 (10), p.5229-5241

2013

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Combined orbital tomography study of multi-configurational molecular adsorbate systems

Nature communications, 2019-11, Vol.10 (1), p.5255-6, Article 5255

2019

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[Coᴵᴵ(BPyPy₂COH)(OH₂)₂]²⁺: A Catalytic Pourbaix Diagram and AIMD Simulations on Four Key Intermediates

Chimia, 2019-11, Vol.73 (11), p.906

2019

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From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111)

Nanoscale, 2016-01, Vol.8 (15), p.7958-7968

2016

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Why the Perfectly Symmetric Cobalt‐Pentapyridyl Loses the H 2 Production Challenge: Theoretical Insight into Reaction Mechanism and Reduction Free Energies

ChemCatChem, 2024-01, Vol.16 (1)

2024

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Why the Perfectly Symmetric Cobalt‐Pentapyridyl Loses the H2 Production Challenge: Theoretical Insight into Reaction Mechanism and Reduction Free Energies

ChemCatChem, 2024-01, Vol.16 (1), p.n/a

2024

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

Molecular simulation, 2024-10, Vol.50 (15), p.1233-1245

2024

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Aromatic versus aliphatic thiols on Au(111) surface: a DFT exploration of adsorption registry and electronic structure

Molecular simulation, 2020-01, Vol.46 (1), p.22-32

Gurdal, Yeliz

2020

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Comparison of Penta and Tetra-pyridyl Cobalt-based Catalysts for Water Reduction: H 2 Production Cycle, Solvent Response and Reduction Free Energy

Chemphyschem, 2020-12, Vol.21 (24), p.2692-2700

2020

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Theoretical investigation of metalated and unmetalated pyrphyrins immobilized on Ag(111) surface

Journal of inclusion phenomena and macrocyclic chemistry, 2019-12, Vol.95 (3-4), p.273-283

Gurdal, Yeliz

2019

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Comparison of Penta and Tetra‐pyridyl Cobalt‐based Catalysts for Water Reduction: H2 Production Cycle, Solvent Response and Reduction Free Energy

Chemphyschem, 2020-12, Vol.21 (24), p.2692-2700

2020

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A new approach for predicting gas separation performances of MOF membranes

Journal of membrane science, 2016-12, Vol.519, p.45-54

2016

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Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion, and Separation of Noble Gas Mixtures

Industrial & engineering chemistry research, 2012-05, Vol.51 (21), p.7373-7382

2012

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Theoretical investigation of mixed-metal metal-organic frameworks as H2 adsorbents: insights from GCMC and DFT simulations

Molecular simulation, 2024-10, Vol.50 (15), p.1233-1245

2024

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Noncovalent chemistry of xenon opens the door for anesthetic xenon recovery using Bio-MOFs

Physical chemistry chemical physics : PCCP, 2023-10, Vol.25 (4), p.27264-27275

2023

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Models used for permeability predictions of nanoporous materials revisited for H2/CH4 and H2/CO2 mixtures

Separation and purification technology, 2022-09, Vol.297, p.121463, Article 121463

2022

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Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation

Journal of physical chemistry. C, 2017-06, Vol.121 (21), p.11416-11427

2017

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Design and performance analysis of a PV-assisted alkaline electrolysis for hydrogen production: An experimental and theoretical study

Fuel (Guildford), 2024-01, Vol.355, p.129497, Article 129497

2024

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Predicting Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations

Journal of physical chemistry. C, 2013, Vol.117 (10), p.5329-5341

2013

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Non-innocent adsorption of Co-pyrphyrin on rutile(110)

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (35), p.22846-22854

2015

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Experimental and theoretical study: Design and implementation of a floating photovoltaic system for hydrogen production

International journal of energy research, 2022-03, Vol.46 (4), p.5083-5098

2022

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Experimental and theoretical study on hydrogen production by using Ag nanoparticle‐decorated graphite/Ni cathode

International journal of energy research, 2021-03, Vol.45 (3), p.4068-4080

2021

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Non-innocent adsorption of Co-pyrphyrin on rutile(110)Electronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02767e

2015-08

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The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110)Electronic supplementary information (ESI) available: More details and results of the photoelectron spectroscopy experiments and the DFT calculations including also the coordinates of the calculated configurations. See DOI: 10.1039/C7NR02317K

2017-06

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Theoretical investigation of ZIFs as adsorbents or membranes for separating noble gas mixtures: applying a newer method for predicting performances

Predicting Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations

Combined orbital tomography study of multi-configurational molecular adsorbate systems

[Coᴵᴵ(BPyPy₂COH)(OH₂)₂]²⁺: A Catalytic Pourbaix Diagram and AIMD Simulations on Four Key Intermediates

From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111)

Why the Perfectly Symmetric Cobalt‐Pentapyridyl Loses the H 2 Production Challenge: Theoretical Insight into Reaction Mechanism and Reduction Free Energies

Why the Perfectly Symmetric Cobalt‐Pentapyridyl Loses the H2 Production Challenge: Theoretical Insight into Reaction Mechanism and Reduction Free Energies

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

Aromatic versus aliphatic thiols on Au(111) surface: a DFT exploration of adsorption registry and electronic structure

Comparison of Penta and Tetra-pyridyl Cobalt-based Catalysts for Water Reduction: H 2 Production Cycle, Solvent Response and Reduction Free Energy

Theoretical investigation of metalated and unmetalated pyrphyrins immobilized on Ag(111) surface

Comparison of Penta and Tetra‐pyridyl Cobalt‐based Catalysts for Water Reduction: H2 Production Cycle, Solvent Response and Reduction Free Energy

A new approach for predicting gas separation performances of MOF membranes

Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion, and Separation of Noble Gas Mixtures

Theoretical investigation of mixed-metal metal-organic frameworks as H2 adsorbents: insights from GCMC and DFT simulations

Noncovalent chemistry of xenon opens the door for anesthetic xenon recovery using Bio-MOFs

Models used for permeability predictions of nanoporous materials revisited for H2/CH4 and H2/CO2 mixtures

Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation

Design and performance analysis of a PV-assisted alkaline electrolysis for hydrogen production: An experimental and theoretical study

Predicting Noble Gas Separation Performance of Metal Organic Frameworks Using Theoretical Correlations

Non-innocent adsorption of Co-pyrphyrin on rutile(110)

Experimental and theoretical study: Design and implementation of a floating photovoltaic system for hydrogen production

Experimental and theoretical study on hydrogen production by using Ag nanoparticle‐decorated graphite/Ni cathode

Non-innocent adsorption of Co-pyrphyrin on rutile(110)Electronic supplementary information (ESI) available. See DOI: 10.1039/c5cp02767e

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