Lista de obras - Nora H de Leeuw - Dominio Público Uruguay

A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3.

artículo científico publicado en 2016

A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1-xAxCoO3 and Sm1-xAxCoO3-x/2 (A = Ba2+, Ca2+, Sr2+, and x = 0.25, 0.5) as intermediate temperature SOFC cathodes.

artículo científico publicado en 2017

A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces

artículo científico publicado en 2016

A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surface

artículo científico publicado en 2019

Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells

artículo científico publicado en 2016

Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution ⬇️

artículo científico publicado el 23 de septiembre de 2010

Atomistic Modeling of Collagen Proteins in Their Fibrillar Environment ⬇️

artículo científico publicado el 21 de octubre de 2010

Binding modes of carboxylic acids on cobalt nanoparticles

artículo científico publicado en 2020

Bulk and surface properties of metal carbides: implications for catalysis

artículo científico publicado en 2018

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study.

artículo científico publicado en 2017

Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface

artículo científico publicado en 2018

Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study

scientific article published on 14 May 2019

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

artículo científico publicado en 2020

Combining nano-physical and computational investigations to understand the nature of "aging" in dermal collagen

artículo científico publicado en 2017

Computational study of glucosepane–water and hydrogen bond formation: an electron topology and orbital analysis

scientific article published on 20 May 2016

Computational study of the mixed B-site perovskite SmBxCo1-xO3-d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes

scientific article published on 01 May 2019

DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)

artículo científico publicado en 2016

Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite

artículo científico publicado en 2018

Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics

scientific article published on 01 October 2019

Electronic structure, ion diffusion and cation doping in the Na4VO(PO4)2 compound as a cathode material for Na-ion batteries

scientific article published on 11 March 2020

Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering

artículo científico publicado en 2019

ForceGen: atomic covalent bond value derivation for Gromacs

artículo científico publicado en 2017

Glucosepane is associated with changes to structural and physical properties of collagen fibrils

artículo científico publicado en 2019

Hydrogen adsorption on transition metal carbides: a DFT study

artículo científico publicado en 2019

In silico studies of the interactions between propofol and fentanyl using Gaussian accelerated molecular dynamics

scientific article published on 10 September 2020

Insight into the Nature of Iron Sulfide Surfaces During the Electrochemical Hydrogen Evolution and CO2 Reduction Reactions

artículo científico publicado en 2018

Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections

artículo científico publicado en 2019

Interaction of hydrogen with actinide dioxide (011) surfaces

scientific article published on 01 July 2020

Interaction of hydrogen with actinide dioxide (111) surfaces

artículo científico publicado en 2019

Intra-molecular lysine-arginine derived advanced glycation end-product cross-linking in Type I collagen: A molecular dynamics simulation study.

artículo científico publicado en 2016

Magnetic structure of UO2 and NpO2 by first-principle methods

artículo científico publicado en 2019

Mapping intermolecular interactions and active site conformations: from human MMP-1 crystal structure to molecular dynamics free energy calculations

artículo científico publicado en 2016

Modulation of the Gloeobacter violaceus Ion Channel by Fentanyl: A Molecular Dynamics Study

artículo científico publicado en 2019

Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2).

artículo científico publicado en 2017

Periodic modeling of zeolite Ti-LTA.

artículo científico publicado en 2017

Predicting the Membrane Permeability of Fentanyl and Its Analogues by Molecular Dynamics Simulations

artículo científico publicado en 2021

Preferential sites for intramolecular glucosepane cross-link formation in type I collagen: A thermodynamic study.

artículo científico publicado en 2015

Publisher's Note: "Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells" [J. Chem. Phys. 145, 014703 (2016)].

artículo científico publicado en 2016

Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS).

artículo científico publicado en 2018

Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth

scientific article published on 16 October 2019

Relative orientation of collagen molecules within a fibril: A homology model for homo sapiens type I collagen.

artículo científico publicado en 2018

Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

artículo científico publicado en 2018

Structure and dynamics of water at the mackinawite (001) surface

artículo científico publicado en 2016

The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction

scientific article published on 08 August 2019

Thermal Properties and Segregation Behavior of Pt Nanowires Modified with Au, Ag, and Pd Atoms: A Classical Molecular Dynamics Study

scientific article published on 22 July 2019

Towards a morphology of cobalt nanoparticles: size and strain effects

artículo científico publicado en 2020

Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS2: Intercalation versus Adsorption

scientific article published on 27 June 2019

Lista de obras de Nora H de Leeuw

A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3.

A computational study of the electronic properties, ionic conduction, and thermal expansion of Sm1-xAxCoO3 and Sm1-xAxCoO3-x/2 (A = Ba2+, Ca2+, Sr2+, and x = 0.25, 0.5) as intermediate temperature SOFC cathodes.

A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces

A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surface

Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells

Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution ⬇️

Atomistic Modeling of Collagen Proteins in Their Fibrillar Environment ⬇️

Binding modes of carboxylic acids on cobalt nanoparticles

Bulk and surface properties of metal carbides: implications for catalysis

CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study.

Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface

Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study

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

Combining nano-physical and computational investigations to understand the nature of "aging" in dermal collagen

Computational study of glucosepane–water and hydrogen bond formation: an electron topology and orbital analysis

Computational study of the mixed B-site perovskite SmBxCo1-xO3-d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes

DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS)

Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite

Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics

Electronic structure, ion diffusion and cation doping in the Na4VO(PO4)2 compound as a cathode material for Na-ion batteries

Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering

ForceGen: atomic covalent bond value derivation for Gromacs

Glucosepane is associated with changes to structural and physical properties of collagen fibrils

Hydrogen adsorption on transition metal carbides: a DFT study

In silico studies of the interactions between propofol and fentanyl using Gaussian accelerated molecular dynamics

Insight into the Nature of Iron Sulfide Surfaces During the Electrochemical Hydrogen Evolution and CO2 Reduction Reactions

Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections

Interaction of hydrogen with actinide dioxide (011) surfaces

Interaction of hydrogen with actinide dioxide (111) surfaces

Intra-molecular lysine-arginine derived advanced glycation end-product cross-linking in Type I collagen: A molecular dynamics simulation study.

Magnetic structure of UO2 and NpO2 by first-principle methods

Mapping intermolecular interactions and active site conformations: from human MMP-1 crystal structure to molecular dynamics free energy calculations

Modulation of the Gloeobacter violaceus Ion Channel by Fentanyl: A Molecular Dynamics Study

Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2).

Periodic modeling of zeolite Ti-LTA.

Predicting the Membrane Permeability of Fentanyl and Its Analogues by Molecular Dynamics Simulations

Preferential sites for intramolecular glucosepane cross-link formation in type I collagen: A thermodynamic study.

Publisher's Note: "Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells" [J. Chem. Phys. 145, 014703 (2016)].

Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS).

Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth

Relative orientation of collagen molecules within a fibril: A homology model for homo sapiens type I collagen.

Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

Structure and dynamics of water at the mackinawite (001) surface

The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction

Thermal Properties and Segregation Behavior of Pt Nanowires Modified with Au, Ag, and Pd Atoms: A Classical Molecular Dynamics Study

Towards a morphology of cobalt nanoparticles: size and strain effects

Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS2: Intercalation versus Adsorption