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List of works by Nora de Leeuw

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

scientific article published on December 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.

scientific article published on 17 May 2017

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

scientific article published in July 2016

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

scientific article published in 2019

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

scientific article published on July 2016

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

scientific article published on September 23, 2010

Atomistic Modeling of Collagen Proteins in Their Fibrillar Environment ⬇️

scientific article published on October 21, 2010

Binding modes of carboxylic acids on cobalt nanoparticles

scientific article published on 01 January 2020

Bulk and surface properties of metal carbides: implications for catalysis.

scientific article published in March 2018

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

scientific article published on 18 July 2017

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

scientific article published on 30 July 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

scientific article published on 01 January 2020

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

scientific article

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)

scientific article published on 7 May 2016

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

scientific article published in 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

scientific article published in 2019

ForceGen: atomic covalent bond value derivation for Gromacs

scientific article published on 6 December 2017

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

scientific article published in November 2019

Hydrogen adsorption on transition metal carbides: a DFT study

scientific article published in 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

scientific article published on 11 September 2018

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

scientific article published on 25 September 2019

Interaction of hydrogen with actinide dioxide (011) surfaces

scientific article published on 01 July 2020

Interaction of hydrogen with actinide dioxide (111) surfaces

scientific article published on 01 April 2019

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

scientific article published on 13 September 2016

Magnetic structure of UO2 and NpO2 by first-principle methods

scientific article published on 01 January 2019

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

scientific article

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

scientific article published on 13 November 2019

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

scientific article published on 4 October 2017

Periodic modeling of zeolite Ti-LTA.

scientific article published in August 2017

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

scientific article published in 2021

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

scientific article

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)].

scientific article published in November 2016

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

scientific article published in January 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.

scientific article published on 30 January 2018

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

scientific article published in 2018

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

scientific article published on 7 March 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

scientific article published on 01 May 2020

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

scientific article published on 27 June 2019

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