Research Datasets (19)

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Combined Density Functional Theory and Molecular Dynamics Study of Sm0.75A0.25Co1-xMnxO2.88 (A=Ca, Sr; x=0.125, 0.25) Cathode Material for Next Generation Solid Oxide Fuel Cell: data - Olsson E, Cottom J, Aparicio-Angles X, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0086840493.
Atomistic molecular dynamics simulations of propofol and fentanyl in phosphatidylcholine lipid bilayers - data - Faulkner C, Santos-Carballal D, Plant DF, de Leeuw NH (2020). Cardiff University. 10.17035/d.2020.0092362446.
Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces - Santos-Carballal D, Cadi-Essadek A-A, de Leeuw NH (2018). Cardiff University. 10.17035/d.2018.0054411689.
Binding Modes of Carboxylic Acids on Cobalt Nanoparticles - dataset - Farkas B, Terranova U, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081261776.
Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space - Kalash L, Cresser-Brown J, Habchi J, Morgan C, Miller DJ, Glen RC, Allemann RK, Bender A (2018). Cardiff University. 10.17035/d.2018.0061359778.
The Carbonate-Catalysed Transesterification of Sunflower Oil for Biodiesel Production: In Situ Monitoring and Density Functional Theory Calculations - data - Nyepetsi M, Mbaiwa F, Oyetunji OA, Dzade NY, de Leeuw NH (2021). Cardiff University. 10.17035/d.2020.0112138531.
Substitutional doping with Ag of the zinc oxide ZnO(0001) surface - dataset - Santos-Carballal D, Cadi-Essadek A, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081497456.
Thermal properties and segregation behaviour of Pt nanowires modified with Au, Ag and Pd atoms: A Classical Molecular Dynamics Study - data - Gambu TG, Terranova U, Santos-Carballal D, Petersen MA, Jones G, van Steen E, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0077930441.
Mechanistic study of the hydrazine decomposition on Ir(111) - data - Lu X, Francis S, Motta D, Dimitratos N, Roldan A (2020). Cardiff University. 10.17035/d.2019.0087115515.
Individual adsorption of arsenate and phosphate species on the magnetite Fe₃O₄(001) surface - data - Santos-Carballal D, de Leeuw NH (2021). Cardiff University. 10.17035/d.2019.0081529534.
Computational insights into the photovoltaic potential of zinc diphosphides - dataset - Živković A, Farkaš B, Dzade NY, Uahengo V, de Leeuw NH (2018). Cardiff University. 10.17035/d.2018.0054381131.
Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 < x < 0.375) - data - Ramogayana B, Santos Carballal D, Aparicio Sanchez P, Quesne M, Maenetja KP, Ngoepe PE, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0085116020.
Thermoluminescence, Photoluminescence and Optically Stimulated Luminescence Characteristics of CaSO4:Eu Phosphor: An Experimental and Density Functional Theory (DFT) Investigation - dataset - Mandlik NT, Rondiya SR, Dzade NY, Kulkarni MS, Sahare PD, Bhatt BC, Dhole SD (2020). Cardiff University. 10.17035/d.2020.0098315425.
Tuning the band gap of copper I oxide via transition metal doping for improved photovoltaic applications - dataset - Živković A, Roldan A, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081822100.
Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: an insight from experimental and computational approach - data - Yashwanth HJ, Rondiya SR, Dzade NY, Dhole SD, Phase DM, Hareesh K (2020). Cardiff University. 10.17035/d.2020.0112140691.
First-principles DFT Insights into the Adsorption of Hydrazine on Bimetallic β1-NiZn Catalyst: Implications for Direct Hydrazine Fuel Cells - data - Cross RW, Rondiya SR, Dzade NY (2020). Cardiff University. 10.17035/d.2020.0115779666.
Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study - data - Faulkner C, Plant DF, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0080928584.
Substitutional doping with Ag of the zinc oxide ZnO(10-10) surfaces - data - Santos Carballal D, Cadi-Essadek A, de Leeuw NH (2020). Cardiff University. 10.17035/d.2019.0081500252.
Study of NaVOPO4 Polymorphs as Cathode Materials for Na-ion Batteries - Aparicio P A, Dawson J A, Islam M S, de Leeuw N H (2018). Cardiff University. 10.17035/d.2018.0060727953.

Combined Density Functional Theory and Molecular Dynamics Study of Sm0.75A0.25Co1-xMnxO2.88 (A=Ca, Sr; x=0.125, 0.25) Cathode Material for Next Generation Solid Oxide Fuel Cell: data - Olsson E, Cottom J, Aparicio-Angles X, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0086840493.

Atomistic molecular dynamics simulations of propofol and fentanyl in phosphatidylcholine lipid bilayers - data - Faulkner C, Santos-Carballal D, Plant DF, de Leeuw NH (2020). Cardiff University. 10.17035/d.2020.0092362446.

Substitutional doping with Fe of the zinc oxide ZnO(10-10) surfaces - Santos-Carballal D, Cadi-Essadek A-A, de Leeuw NH (2018). Cardiff University. 10.17035/d.2018.0054411689.

Binding Modes of Carboxylic Acids on Cobalt Nanoparticles - dataset - Farkas B, Terranova U, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081261776.

Structure-based design of allosteric calpain-1 inhibitors populating a novel bioactivity space - Kalash L, Cresser-Brown J, Habchi J, Morgan C, Miller DJ, Glen RC, Allemann RK, Bender A (2018). Cardiff University. 10.17035/d.2018.0061359778.

The Carbonate-Catalysed Transesterification of Sunflower Oil for Biodiesel Production: In Situ Monitoring and Density Functional Theory Calculations - data - Nyepetsi M, Mbaiwa F, Oyetunji OA, Dzade NY, de Leeuw NH (2021). Cardiff University. 10.17035/d.2020.0112138531.

Substitutional doping with Ag of the zinc oxide ZnO(0001) surface - dataset - Santos-Carballal D, Cadi-Essadek A, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081497456.

Thermal properties and segregation behaviour of Pt nanowires modified with Au, Ag and Pd atoms: A Classical Molecular Dynamics Study - data - Gambu TG, Terranova U, Santos-Carballal D, Petersen MA, Jones G, van Steen E, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0077930441.

Mechanistic study of the hydrazine decomposition on Ir(111) - data - Lu X, Francis S, Motta D, Dimitratos N, Roldan A (2020). Cardiff University. 10.17035/d.2019.0087115515.

Individual adsorption of arsenate and phosphate species on the magnetite Fe₃O₄(001) surface - data - Santos-Carballal D, de Leeuw NH (2021). Cardiff University. 10.17035/d.2019.0081529534.

Computational insights into the photovoltaic potential of zinc diphosphides - dataset - Živković A, Farkaš B, Dzade NY, Uahengo V, de Leeuw NH (2018). Cardiff University. 10.17035/d.2018.0054381131.

Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 < x < 0.375) - data - Ramogayana B, Santos Carballal D, Aparicio Sanchez P, Quesne M, Maenetja KP, Ngoepe PE, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0085116020.

Thermoluminescence, Photoluminescence and Optically Stimulated Luminescence Characteristics of CaSO4:Eu Phosphor: An Experimental and Density Functional Theory (DFT) Investigation - dataset - Mandlik NT, Rondiya SR, Dzade NY, Kulkarni MS, Sahare PD, Bhatt BC, Dhole SD (2020). Cardiff University. 10.17035/d.2020.0098315425.

Tuning the band gap of copper I oxide via transition metal doping for improved photovoltaic applications - dataset - Živković A, Roldan A, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0081822100.

Enhanced photocatalytic activity of N, P, co-doped carbon quantum dots: an insight from experimental and computational approach - data - Yashwanth HJ, Rondiya SR, Dzade NY, Dhole SD, Phase DM, Hareesh K (2020). Cardiff University. 10.17035/d.2020.0112140691.

First-principles DFT Insights into the Adsorption of Hydrazine on Bimetallic β1-NiZn Catalyst: Implications for Direct Hydrazine Fuel Cells - data - Cross RW, Rondiya SR, Dzade NY (2020). Cardiff University. 10.17035/d.2020.0115779666.

Modulation of the Gloeobacter violaceus ion channel by fentanyl: a molecular dynamics study - data - Faulkner C, Plant DF, de Leeuw NH (2019). Cardiff University. 10.17035/d.2019.0080928584.

Substitutional doping with Ag of the zinc oxide ZnO(10-10) surfaces - data - Santos Carballal D, Cadi-Essadek A, de Leeuw NH (2020). Cardiff University. 10.17035/d.2019.0081500252.

Study of NaVOPO4 Polymorphs as Cathode Materials for Na-ion Batteries - Aparicio P A, Dawson J A, Islam M S, de Leeuw N H (2018). Cardiff University. 10.17035/d.2018.0060727953.

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Research Datasets (19)

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