Nora de Leeuw

Q: What Schools Are Affiliated With Nora de Leeuw

Nora de Leeuw is affiliated with the following schools: University of Bath, Birkbeck, University of London, Open University, University of Leeds, University College London, Utrecht University, Cardiff University, University of Reading

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Nora de Leeuw

Chemistry

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Chemistry

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According to Wikipedia, Nora Henriette de Leeuw is the inaugural executive dean of the Faculty of Engineering and Physical Sciences at University of Leeds. Her research field is computational chemistry and investigates biomaterials, sustainable energy, and carbon capture and storage.

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Nora de Leeuw's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Surface Structure and Morphology of Calcium Carbonate Polymorphs Calcite, Aragonite, and Vaterite: An Atomistic Approach (1998) (428)
Atomistic simulation of dislocations, surfaces and interfaces in MgO (1996) (416)
Magnesium incorporation into hydroxyapatite. (2011) (288)
Symmetry-adapted configurational modelling of fractional site occupancy in solids (2007) (235)
Vacancy ordering and electronic structure of γ-Fe2O3 (maghemite): a theoretical investigation (2010) (205)
Atomistic simulation of the effect of molecular adsorption of water on the surface structure and energies of calcite surfaces (1997) (185)
Modeling the Surface Structure and Stability of α-Quartz (1999) (179)
Molecular-dynamics simulation of MgO surfaces in liquid water using a shell-model potential for water (1998) (172)
Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. (2015) (157)
A computer modelling study of the uptake, structure and distribution of carbonate defects in hydroxy-apatite. (2006) (146)
A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe₃O₄. (2014) (140)
Multifunctional Materials: A Case Study of the Effects of Metal Doping on ZnO Tetrapods with Bismuth and Tin Oxides (2017) (130)
Shell-model molecular dynamics calculations of modified silicate glasses (2006) (130)
The structure of bioactive silicate glasses : New insight from molecular dynamics simulations (2007) (129)
Synthesis, characterization and DFT studies of zinc-doped copper oxide nanocrystals for gas sensing applications (2016) (127)
CuO Surfaces and CO2 Activation: A Dispersion-Corrected DFT+U Study (2016) (126)
ATOMISTIC SIMULATION OF THE EFFECT OF DISSOCIATIVE ADSORPTION OF WATER ON THE SURFACE STRUCTURE AND STABILITY OF CALCIUM AND MAGNESIUM OXIDE (1995) (124)
Hybridization of Zinc Oxide Tetrapods for Selective Gas Sensing Applications. (2017) (118)
Density functional theory study of the binding of glycine, proline, and hydroxyproline to the hydroxyapatite (0001) and (0110) surfaces. (2009) (116)
Reduction of Carbon Dioxide to Formate at Low Overpotential Using a Superbase Ionic Liquid (2015) (115)
Modelling the effect of water on the surface structure and stability of forsterite (2000) (107)
Molecular Dynamics Simulations of the Growth Inhibiting Effect of Fe2+, Mg2+, Cd2+, and Sr2+ on Calcite Crystal Growth (2002) (106)
Computer simulations of the adsorption of citric acid at hydroxyapatite surfaces (2006) (106)
Surface simulation studies of the hydration of white rust Fe(OH)2, goethite α-FeO(OH) and hematite α-Fe2O3 (2007) (104)
A computer modelling study of the effect of water on the surface structure and morphology of fluorapatite: introducing a Ca10(PO4)6F2 potential model (2002) (101)
Resisting the Onset of Hydroxyapatite Dissolution through the Incorporation of Fluoride (2004) (99)
A Density Functional Theory Study of the Adsorption of Benzene on Hematite (α-Fe2O3) Surfaces (2014) (94)
Calcite surface structure and reactivity: molecular dynamics simulations and macroscopic surface modelling of the calcite-water interface. (2012) (90)
Molecular dynamics simulations of the interaction of citric acid with the hydroxyapatite (0001) and (011ˉ0) surfaces in an aqueous environment (2007) (90)
A computer modeling study of the inhibiting effect of organic adsorbates on calcite crystal growth (2004) (82)
Molecular dynamics simulation of crystal dissolution from calcite steps (1999) (82)
A computational study of the surface structure and reactivity of calcium fluoride (2003) (81)
A computer modelling study of the uptake and segregation of fluoride ions at the hydrated hydroxyapatite (0001) surface: introducing a Ca10(PO4)6(OH)2 potential modelPresented at the 81st International Bunsen Discussion Meeting on (2004) (81)
Atomistic simulation of the differences between calcite and dolomite surfaces (1998) (80)
A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4. (2013) (78)
Modelling the effect of water on cation exchange in zeolite A (2002) (77)
Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation. (2009) (77)
Origin of water in the inner Solar System: A kinetic Monte Carlo study of water adsorption on forsterite (2008) (76)
Modeling the Surface Structure and Reactivity of Pyrite: Introducing a Potential Model for FeS2 (2000) (75)
Modeling the Competitive Adsorption of Water and Methanoic Acid on Calcite and Fluorite Surfaces (1998) (74)
A density functional theory study of the interaction of collagen peptides with hydroxyapatite surfaces. (2010) (72)
DFT+U study of the structures and properties of the actinide dioxides (2017) (72)
Surface–water interactions in the dolomite problem (2001) (70)
Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations (2010) (69)
Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study (2014) (69)
Active Nature of Primary Amines during Thermal Decomposition of Nickel Dithiocarbamates to Nickel Sulfide Nanoparticles (2014) (69)
Combined Density Functional Theory and Interatomic Potential Study of the Bulk and Surface Structures and Properties of the Iron Sulfide Mackinawite (FeS) (2008) (68)
Computer simulations of structures and properties of the biomaterial hydroxyapatite (2010) (68)
Molecular Dynamics Simulation of the Early Stages of Nucleation of Hydroxyapatite at a Collagen Template (2012) (67)
Effect of Chemisorption and Physisorption of Water on the Surface Structure and Stability of alpha-Alumina (2004) (67)
A highly reactive precursor in the iron sulfide system (2018) (67)
Density functional theory calculations of adsorption of water at calcium oxide and calcium fluoride surfaces (2000) (66)
A computer modeling study of the competitive adsorption of water and organic surfactants at surfaces of the mineral scheelite. (2004) (65)
Local ordering of hydroxy groups in hydroxyapatite. (2001) (64)
A computational investigation of stoichiometric and calcium-deficient oxy- and hydroxy-apatites. (2007) (63)
Computer simulations of water interactions with low-coordinated forsterite surface sites: Implications for the origin of water in the inner solar system (2010) (63)
Atomistic simulation of oxide surfaces and their reactivity with water (1999) (62)
Structural and electronic properties of modified sodium and soda-lime silicate glasses by Car–Parrinello molecular dynamics (2006) (62)
The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction (2019) (61)
On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111). (2009) (59)
Enhanced Photoresponse of FeS2 Films: The Role of Marcasite–Pyrite Phase Junctions (2016) (58)
Tuning ZnO Sensors Reactivity toward Volatile Organic Compounds via Ag Doping and Nanoparticle Functionalization (2019) (58)
A combined ab initio and atomistic simulation study of the surface and interfacial structures and energies of hydrated scheelite: introducing a CaWO4 potential model (2003) (58)
Bulk and surface properties of metal carbides: implications for catalysis. (2018) (57)
Density functional theory calculations of local ordering of hydroxy groups and fluoride ions in hydroxyapatite (2002) (57)
Redox behavior of the model catalyst Pd/CeO2-x/Pt(111) (2008) (56)
A combined density functional theory and interatomic potential-based simulation study of the hydration of nano-particulate silicate surfaces (2004) (55)
Electronic and magnetic structure of Fe3S4: GGA+U investigation (2009) (55)
Theoretical Investigation of the Deposition of Cu, Ag, and Au Atoms on the ZrO2(111) Surface (2007) (55)
An angstrom-sized window on the origin of water in the inner solar system: Atomistic simulation of adsorption of water on olivine (2006) (52)
Density Functional Theory Study of the Adsorption of Hydrazine on the Perfect and Defective Copper (100), (110), and (111) Surfaces (2014) (52)
Modelling the effects of salt solutions on the hydration of calcium ions. (2014) (51)
Atomistic simulation of adsorption of water on three-, four- and five-coordinated surface sites of magnesium oxide (1996) (50)
A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces. (2016) (50)
CO2 Capture in Wet and Dry Superbase Ionic Liquids (2015) (50)
Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): A dispersion-corrected DFT study. (2015) (49)
Ab initio molecular dynamics study of 45S5 bioactive silicate glass. (2006) (49)
Modeling absorption and segregation of magnesium and cadmium ions to calcite surfaces: Introducing MgCO3 and CdCO3 potential models (2000) (48)
Computer Modeling Study of the Effect of Hydration on the Stability of a Silica Nanotube (2003) (48)
Interatomic potential models for natural apatite crystals: Incorporating strontium and the lanthanides (2006) (47)
Molecular dynamics simulations of hydration, dissolution and nucleation processes at the alpha-quartz (0001) surface in liquid water. (2006) (47)
Enhanced UV and ethanol vapour sensing of a single 3-D ZnO tetrapod alloyed with Fe2O3 nanoparticles (2017) (45)
Density Functional Theory Calculations of Hydrogen-Containing Defects in Forsterite, Periclase, and α-Quartz (2001) (45)
Adsorption of methylamine on mackinawite (FES) surfaces: a density functional theory study. (2013) (45)
Phase separation and surface segregation in ceria–zirconia solid solutions (2010) (45)
Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors. (2016) (45)
First Principles Simulations of the Structural and Dynamical Properties of Hydrated Metal Ions Me2+ and Solvated Metal Carbonates (Me = Ca, Mg, and Sr) (2010) (45)
Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivity (2016) (45)
He incorporation and diffusion pathways in pure and defective zircon ZrSiO4: A density functional theory study (2009) (44)
Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study. (2017) (44)
A molecular dynamics study of the interprotein interactions in collagen fibrils. (2011) (43)
The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study. (2008) (41)
Modelling the interaction of a Hyp-Pro-Gly peptide with hydroxyapatite surfaces in aqueous environment (2010) (40)
Catalytic Dissociation of Water on the (001), (011), and (111) Surfaces of Violarite, FeNi2S4: A DFT-D2 Study (2014) (39)
A theoretical investigation of alpha-Fe2O3-Cr2O3 solid solutions. (2009) (38)
Ab initio molecular dynamics simulations of structural changes associated with the incorporation of fluorine in bioactive phosphate glasses. (2014) (37)
Structural and Optical Properties of ZnO Thin Films Prepared by Molecular Precursor and Sol–Gel Methods (2020) (37)
Proton-containing defects at forsterite {010} tilt grain boundaries and stepped surfaces (2000) (37)
Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study (2017) (37)
The surface chemistry of NO(x) on mackinawite (FeS) surfaces: a DFT-D2 study. (2014) (36)
The formation of nanoscale structures in soluble phosphosilicate glasses for biomedical applications: MD simulations. (2007) (36)
Distribution of Cations in FeSbO 4 : A Computer Modeling Study (2004) (36)
Density Functional Theory Calculations of the Interaction of Hydrazine with Low-Index Copper Surfaces (2009) (36)
The Role of Hydrogen Bonding and Proton Transfer in the Formation of Uracil Networks on the Gold (100) Surface: A Density Functional Theory Approach (2013) (36)
Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study. (2016) (35)
Combined EXAFS, XRD, DRIFTS, and DFT Study of Nano Copper-Based Catalysts for CO2 Hydrogenation (2016) (35)
Polarizable force field development and molecular dynamics study of phosphate-based glasses. (2012) (35)
DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS) (2016) (34)
Atomistic modeling of collagen proteins in their fibrillar environment. (2010) (34)
Deformation and Fracture of a SiO2 Nanorod (2003) (33)
Density-functional theory calculations of the interaction of protons and water with low-coordinated surface sites of calcium oxide (2001) (33)
Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfaces. (2015) (33)
Hydrogen transfer and hydration properties of H(n)PO4(3-n) (n=0-3) in water studied by first principles molecular dynamics simulations. (2009) (33)
Nanoscale chains control the solubility of phosphate glasses for biomedical applications. (2013) (33)
Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering. (2019) (32)
Thermochemistry of strontium incorporation in aragonite from atomistic simulations (2010) (32)
Mechanistic insights into the Cu(I) oxide-catalyzed conversion of CO2 to fuels and chemicals: A DFT approach (2016) (30)
Hydrogen adsorption on transition metal carbides: a DFT study. (2019) (30)
Electronic structure and magnetic coupling inFeSbO4: A DFT study using hybrid functionals andGGA+Umethods (2006) (30)
Mechanistic insights into the Cu(I) oxide-catalyzed conversion of CO2 to fuels and chemicals: A DFT approach (2016) (30)
Calcium Phosphate Prenucleation Complexes in Water by Means of ab Initio Molecular Dynamics Simulations (2016) (30)
Mixing thermodynamics of the calcite-structured (Mn,Ca)CO3 solid solution: a computer simulation study. (2011) (29)
Advances in Sustainable Catalysis: A Computational Perspective (2019) (29)
DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). (2016) (29)
Surface structures, stabilities, and growth of magnesian calcites: A computational investigation from the perspective of dolomite formation (2002) (29)
Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells. (2016) (29)
The surface structure of BaO on Pt(111): (2×2)-reconstructed BaO(111) (2006) (29)
Where on Earth has our water come from? (2010) (28)
Early Oxidation Processes on the Greigite Fe3S4(001) Surface by Water: A Density Functional Theory Study (2016) (28)
Mechanism of Photocatalytic Reduction of CO2 by Ag3PO4(111)/g-C3N4 Nanocomposite: A First-Principles Study (2019) (28)
Reactivity of CO2 on the surfaces of magnetite (Fe3O4), greigite (Fe3S4) and mackinawite (FeS) (2018) (27)
Computational Study of NaVOPO4 Polymorphs as Cathode Materials for Na-Ion Batteries: Diffusion, Electronic Properties, and Cation-Doping Behavior (2018) (27)
Atomistic simulation of mineral surfaces: Studies of surface stability and growth (1997) (27)
Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS2: Intercalation versus Adsorption (2019) (27)
Cation distribution and magnetic ordering in FeSbO4 (2003) (27)
Structure and dynamics of the hydrated magnesium ion and of the solvated magnesium carbonates: insights from first principles simulations. (2010) (27)
A DFT+U investigation of hydrogen adsorption on the LaFeO3(010) surface. (2017) (26)
Tuning doping and surface functionalization of columnar oxide films for volatile organic compound sensing: experiments and theory (2018) (26)
Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbers (2019) (25)
Interactions between Organophosphonate-Bearing Solutions and (1014) Calcite Surfaces: An Atomic Force Microscopy and First-Principles Molecular Dynamics Study (2010) (25)
A computer simulation study of the accommodation and diffusion of He in uranium- and plutonium-doped zircon (ZrSiO4) (2009) (25)
Gadolinium-Vacancy Clusters in the (111) Surface of Gadolinium-Doped Ceria: A Density Functional Theory Study (2015) (25)
Electronic Structure and Interface Energetics of CuBi2O4 Photoelectrodes (2020) (25)
Variations in calcite growth kinetics with surface topography: molecular dynamics simulations and process-based growth kinetics modelling (2013) (25)
Adsorption of methanoic acid onto the low-index surfaces of calcite and aragonite (2002) (25)
A computer modelling study of the interaction of organic adsorbates with fluorapatite surfaces (2006) (24)
Insight into the Nature of Iron Sulfide Surfaces During the Electrochemical Hydrogen Evolution and CO2 Reduction Reactions. (2018) (24)
Hidden magnetic order in plutonium dioxide nuclear fuel. (2018) (24)
Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections (2019) (24)
A density functional theory study of the structure of pure-silica and aluminium-substituted MFI nanosheets (2016) (23)
Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles (2009) (23)
Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials (2012) (22)
Hydrazine network on Cu(111) surface: A Density Functional Theory approach (2015) (22)
A single CuO/Cu2O/Cu micro-wire covered by a nano-wire network as gas sensor for the detection of battery hazards. (2020) (22)
Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics (2009) (22)
Novel sol–gel preparation of (P2O5)0.4–(CaO)0.25–(Na2O)X–(TiO2)(0.35−X) bioresorbable glasses (X = 0.05, 0.1, and 0.15) (2015) (22)
Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2). (2017) (22)
Preferential sites for intramolecular glucosepane cross-link formation in type I collagen: A thermodynamic study (2015) (22)
Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach (2017) (21)
Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. (2016) (21)
Effect on the mechanical properties of type I collagen of intra-molecular lysine-arginine derived advanced glycation end-product cross-linking (2018) (21)
Density functional theory calculations of solid solutions of fluor- and chlorapatites (2002) (21)
Density-functional theory calculations of the adsorption of Cl at perfect and defective Ag(111) surfaces (2004) (21)
Cation distribution and mixing thermodynamics in Fe/Ni thiospinels (2012) (21)
Ni Deposition on Yttria-Stabilized ZrO2(111) Surfaces: A Density Functional Theory Study (2015) (21)
Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations (2015) (21)
DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the Internal and External Surfaces of Zeolite MFI (2016) (21)
Electronic Structure and Redox Properties of the Ti-Doped Zirconia (111) Surface (2010) (21)
A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide (2016) (21)
Surface functionalization of ZnO:Ag columnar thin films with AgAu and AgPt bimetallic alloy nanoparticles as an efficient pathway for highly sensitive gas discrimination and early hazard detection in batteries (2020) (20)
Local ordering of hydroxy groups in hydroxyapatite. (2001) (20)
The effect of water on the binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a molecular dynamics study. (2015) (20)
Accuracy of the microsolvation-continuum approach in computing the pK(a) and the free energies of formation of phosphate species in aqueous solution. (2010) (20)
The effect of cation coordination on the properties of oxygen vacancies in FeSbO4 (2006) (19)
A Dft+U Study of the Oxidation of Cobalt Nanoparticles: Implications for Biomedical Applications (2019) (19)
Catalytic water dissociation by greigite Fe3S4 surfaces: density functional theory study (2016) (19)
Amino-functionalized MIL-101(Cr) photodegradation enhancement by sulfur-enriched copper sulfide nanoparticles: An experimental and DFT study (2020) (19)
Modelling the structural evolution of ternary phosphate glasses from melts to solid amorphous materials. (2013) (19)
A density functional theory investigation of the molecular and dissociative adsorption of hydrazine on defective copper surfaces (2012) (19)
A computer modeling study of redox processes on the FeSbO4 (100) surface (2007) (19)
Magnetic structure of UO2 and NpO2 by first-principle methods. (2018) (19)
Intra-molecular lysine-arginine derived advanced glycation end-product cross-linking in Type I collagen: A molecular dynamics simulation study (2016) (19)
An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses (2010) (18)
Effect of strontium inclusion on the bioactivity of phosphate-based glasses (2017) (18)
Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical, and Vibrational Properties of Water (2017) (18)
The interaction of hydrogen with the {010} surfaces of Mg and Fe olivine as models for interstellar dust grains: a density functional theory study (2013) (18)
Combining nano-physical and computational investigations to understand the nature of “aging” in dermal collagen (2017) (17)
Binding modes of carboxylic acids on cobalt nanoparticles. (2019) (17)
The onset of calcium carbonate nucleation: a density functional theory molecular dynamics and hybrid microsolvation/continuum study. (2008) (17)
Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite. (2018) (17)
Cobalt incorporation in calcite: Thermochemistry of (Ca,Co)CO3 solid solutions from density functional theory simulations (2014) (16)
ForceGen: atomic covalent bond value derivation for Gromacs (2017) (16)
Water in hydroxyapatite nanopores: Possible implications for interstitial bone fluid flow. (2015) (16)
Potential routes to carbon inclusion in apatite minerals: a DFT study (2007) (16)
Mechanisms of CO2 capture in ionic liquids: a computational perspective. (2016) (16)
TiO2/Cu2O/CuO Multi-Nanolayers as Sensors for H2 and Volatile Organic Compounds: An Experimental and Theoretical Investigation. (2021) (16)
Persistent Quantum Coherence and Strong Coupling Enable Fast Electron Transfer across the CdS/TiO2 Interface: A Time-Domain ab Initio Simulation (2018) (15)
Micro-kinetic simulations of the catalytic decomposition of hydrazine on the Cu(111) surface. (2017) (15)
Modelling the formation of fission tracks in apatite minerals using molecular dynamics simulations (2008) (15)
Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions. (2009) (15)
A Density Functional Theory Study of the Adsorption of Benzene on Hematite ( α-Fe 2 O 3 ) Surfaces (2014) (15)
Grid computing and molecular simulations: the vision of the eMinerals project (2005) (15)
Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study (2017) (15)
Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. (2019) (14)
Initial Oxygen Incorporation in the Prismatic Surfaces of Troilite FeS (2018) (14)
CO2 capture and electrochemical conversion using superbasic [P66614][124Triz]. (2015) (14)
Sol–gel synthesis of quaternary (P2O5)55–(CaO)25–(Na2O)(20−x)–(TiO2)x bioresorbable glasses for bone tissue engineering applications (x = 0, 5, 10, or 15) (2015) (14)
A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surface. (2017) (14)
Density functional theory study of the zeolite-mediated tautomerization of phenol and catechol (2017) (14)
Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study. (2012) (14)
Mapping intermolecular interactions and active site conformations: from human MMP-1 crystal structure to molecular dynamics free energy calculations (2017) (14)
Molecular dynamics simulations of the incorporation of Mg 2+ , Cd 2+ and Sr 2+ at calcite growth steps: Introduction of a SrCO 3 potential model (2002) (14)
Density functional theory study of the interaction of H2O, CO2 and CO with the ZrO2 (111), Ni/ZrO2 (111), YSZ (111) and Ni/YSZ (111) surfaces (2016) (14)
Ab initio molecular dynamics simulations of the cooperative adsorption of hydrazine and water on copper surfaces: Implications for shape control of nanoparticles (2011) (13)
Towards a morphology of cobalt nanoparticles: size and strain effects (2020) (13)
The addition of CO₂ to four superbase ionic liquids: a DFT study. (2015) (13)
A computer modeling study of the adhesion of apatite thin films on silicate surfaces (2003) (13)
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. (2017) (13)
A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide. (2011) (13)
Binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a density functional theory study (2011) (13)
Density functional theory study of the high- and low-temperature phases of cubic iron sulfide (2010) (13)
Computational study of the mixed B-site perovskite SmBxCo1-xO3-d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes. (2019) (13)
Competitive adsorption geometries for the arsenate As(V) and phosphate P(V) oxyanions on magnetite surfaces: Experiments and theory (2021) (13)
Application of Lattice Dynamics and Molecular Dynamics Techniques to Minerals and Their Surfaces (2001) (13)
Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) Surface (2017) (13)
Tailoring the selectivity of ultralow-power heterojunction gas sensors by noble metal nanoparticle functionalization (2021) (13)
CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. (2018) (13)
Liquid phase hydrogenation of CO2 to formate using palladium and ruthenium nanoparticles supported on molybdenum carbide (2019) (13)
Chemisorption of uracil on gold surfaces via density functional theory (2013) (13)
A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3. (2016) (13)
Glucosepane is associated with changes to structural and physical properties of collagen fibrils (2019) (12)
A computational study of magnesium incorporation in the bulk and surfaces of hydroxyapatite. (2013) (12)
A computer modelling study of the incorporation of K+, Ca2+ and Mg2+ impurities in two Na2SO4 polymorphs: Introducing a Na2SO4 potential model (2006) (12)
A density functional theory study of the adsorption of uracil on the Au(100) surface (2011) (12)
Structure and dynamics of water at the mackinawite (001) surface. (2016) (12)
New insights into the structure of the C-terminated beta-Mo2C (001) surface from first-principles calculations (2014) (12)
Hydrazine adsorption on perfect and defective fcc nickel (100), (110) and (111) surfaces: A dispersion corrected DFT-D2 study (2019) (11)
Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces (2018) (11)
Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study (2017) (11)
CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. (2017) (11)
Computer simulation of dissociative adsorption of water on CaO and MgO surfaces and the relation to dissolution (1999) (11)
On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations. (2014) (11)
Mercury exchange in zeolites Na-A and Na-Y studied by classical molecular dynamics simulations and ion exchange experiments (2021) (11)
Redox properties of gold-substituted zirconia surfaces (2009) (11)
Heterostructure-based devices with enhanced humidity stability for H2 gas sensing applications in breath tests and portable batteries (2021) (11)
Electronic structure, ion diffusion and cation doping in the Na4VO(PO4)2 compound as a cathode material for Na-ion batteries. (2020) (11)
Anisotropic diffusion of water molecules in hydroxyapatite nanopores (2017) (10)
A NIR-II-emitting gold nanocluster-based drug delivery system for smartphone-triggered photodynamic theranostics with rapid body clearance (2021) (10)
Mechanisms of carbon dioxide reduction on strontium titanate perovskites (2020) (10)
Aqueous Fe2S2 cluster: structure, magnetic coupling, and hydration behaviour from Hubbard U density functional theory. (2014) (10)
Atomistic Molecular Dynamics Simulations of Propofol and Fentanyl in Phosphatidylcholine Lipid Bilayers (2020) (10)
Periodic modeling of zeolite Ti-LTA. (2017) (10)
A computer simulation study of sorption of model flotation reagents to planar and stepped {111} surfaces of calcium fluoride (2004) (10)
Fe(ii) and Fe(iii) dithiocarbamate complexes as single source precursors to nanoscale iron sulfides: a combined synthetic and in situ XAS approach (2019) (10)
Atomistic Simulation of Mineral Surfaces (2000) (10)
CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: A Density Functional Theory Study (2018) (10)
Synthesis, Crystal Structures, and Properties of Zeolite‐Like T3(H3O)2[M(CN)6]2·uH2O (T = Co, Zn; M = Ru, Os) (2017) (9)
Co-adsorption of surfactants and water at inorganic solid surfaces. (2002) (9)
A density functional theory study of the adsorption behaviour of CO 2 on Cu 2 O surfaces (2016) (9)
Synthesis, Crystal Structures, and Properties of Zeolite‐Like T3(H3O)2[M(CN)6]2·uH2O (T = Co, Zn; M = Ru, Os) (2017) (9)
Atomistic simulation studies of iron sulphide, platinum antimonide and platinum arsenide (2005) (9)
Phase stability and thermodynamic properties of FeS polymorphs (2017) (9)
Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth (2019) (9)
Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1-xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study. (2020) (9)
Synthesis, Crystal Structures, and Properties of Zeolite‐Like T3(H3O)2[M(CN)6]2·uH2O (T = Co, Zn; M = Ru, Os) (2017) (9)
The layering effect of water on the structure of scheelite (2003) (9)
Computer Simulation Study of the Effect of Surface Pre-Relaxation on the Adhesion of Apatite Thin Films to the (0001) Surface of α-Quartz (2003) (8)
A density functional theory study of arsenic immobilization by the Al(III)-modified zeolite clinoptilolite. (2016) (8)
Selective hydrogenation of CO on Fe3S4{111}: a computational study. (2017) (8)
Exploring the formation of intrinsic p -type and n -type defects in CuO (2020) (8)
Activating the FeS (001) Surface for CO2 Adsorption and Reduction through the Formation of Sulfur Vacancies: A DFT-D3 Study (2021) (8)
Effect of Chondroitin 4-Sulfate on the Growth and Morphology of Calcium Oxalate Monohydrate: A Molecular Dynamics Study (2015) (8)
Modeling of complex interfaces: Gadolinium-doped ceria in contact with yttria-stabilized zirconia (2017) (8)
Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study (2019) (8)
Tuning the electronic band gap of Cu2O via transition metal doping for improved photovoltaic applications (2019) (8)
Structures and properties of phosphate-based bioactive glasses from computer simulation: a review. (2017) (8)
Relative orientation of collagen molecules within a fibril: a homology model for homo sapiens type I collagen (2019) (8)
Modulation of the Gloeobacter violaceus Ion Channel by Fentanyl: A Molecular Dynamics Study. (2019) (8)
A computer-modelling study of CdCO3-CaCO3solid solutions (2008) (8)
Adsorbate-Induced Segregation of Cobalt from PtCo Nanoparticles: Modeling Au Doping and Core AuCo Alloying for the Improvement of Fuel Cell Cathode Catalysts (2020) (7)
Interaction of hydrogen with actinide dioxide (111) surfaces. (2019) (7)
Stability and mobility of supported Nin (n = 1-10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study. (2018) (7)
Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization (2015) (7)
Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy (2019) (7)
Arc Synthesis, Crystal Structure, and Photoelectrochemistry of Copper(I) Tungstate (2021) (7)
Computational study of glucosepane–water and hydrogen bond formation: an electron topology and orbital analysis (2017) (7)
A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles (2021) (7)
Surface structures, stabilities, and growth of magnesian calcites: A computational investigation from the perspective of dolomite formation (2002) (7)
Molecular dynamics simulations of bio-active phosphate-based glass surfaces (2016) (7)
Interaction of SO2 with the Platinum (001), (011), and (111) Surfaces: A DFT Study (2020) (7)
Effect of composition on adsorption of water on perfect olivine surfaces (2006) (7)
Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI (2020) (6)
CO2 capture and electrochemical conversion using superbasic (2016) (6)
Identification of Photoexcited Electron Relaxation in a Cobalt Phosphide Modified Carbon Nitride Photocatalyst (2021) (6)
A computational study of the effect of Li–K solid solutions on the structures and stabilities of layered silicate materials—an application of the use of Condor pools in molecular simulation (2005) (6)
Si-containing 3D cage-functionalized graphene oxide grafted with Ferrocene for high-performance supercapacitor application: An experimental and theoretical study (2022) (6)
Tautomerization of Phenol at the External Lewis Acid Sites of Scandium-, Iron- and Gallium-Substituted Zeolite MFI (2018) (6)
The effect of surface silanol groups on the deposition of apatite onto silica surfaces: a computer simulation study (2008) (5)
Solution-Processed Cd-Substituted CZTS Nanocrystals for Sensitized Liquid Junction Solar Cells (2021) (5)
Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics. (2019) (5)
Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface. (2018) (5)
Density functional theory study of the effect of helium clusters on tritium-containing palladium lattices (2015) (5)
Atomistic simulation of oxide dislocations and interfaces (1999) (5)
Ab-initio investigation of the thermodynamics of cation distribution and the electronic and magnetic structures in the LiMn 2 O 4 spinel (2018) (5)
Lysine–arginine advanced glycation end‐product cross‐links and the effect on collagen structure: A molecular dynamics study (2020) (5)
Al2O3/ZnO Heterostructure-Based Sensors for Volatile Organic Compounds in Safety Applications. (2022) (5)
Nanosensors: Multifunctional Materials: A Case Study of the Effects of Metal Doping on ZnO Tetrapods with Bismuth and Tin Oxides (Adv. Funct. Mater. 6/2017) (2017) (5)
A force field for mackinawite surface simulations in an aqueous environment (2016) (5)
DFT+U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4 (2021) (5)
Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water. (2013) (5)
CO2 reduction to acetic acid on the greigite Fe3S4{111} surface. (2020) (5)
Understanding the role of zinc dithiocarbamate complexes as single source precursors to ZnS nanomaterials (2020) (5)
In Situ XAS of the Solvothermal Decomposition of Dithiocarbamate Complexes (2013) (4)
Combined Experimental and Theoretical Study of the Competitive Absorption of CO2 and NO2 by a Superbase Ionic Liquid (2021) (4)
Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. (2018) (4)
Changes in CO2 Adsorption Affinity Related to Ni Doping in FeS Surfaces: A DFT-D3 Study (2021) (4)
Suppressing Auger Recombination of Perovskite Quantum Dots for Efficient Pure-Blue-Light-Emitting Diodes (2022) (4)
A surface oxidised Fe–S catalyst for the liquid phase hydrogenation of CO2 (2021) (4)
The effect of helium nano-bubbles on the structures stability and electronic properties of palladium tritides: a density functional theory study (2014) (4)
A molecular dynamics study of plasticiser migration in nitrocellulose binders (2018) (3)
Cu Electrodeposition on Nanostructured MoS2 and WS2 and Implications for HER Active Site Determination (2020) (3)
Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α-Al2O3 (2021) (3)
Catalytic Conversion of CO and H2 into Hydrocarbons on the Cobalt Co(111) Surface: Implications for the Fischer–Tropsch Process (2021) (3)
A computational study of the interaction of organic surfactants with goethite α-FeO(OH) surfaces (2016) (3)
Effect of coverage on the magnetic properties of -COOH, -SH, and -NH2 ligand-protected cobalt nanoparticles. (2021) (3)
Behavior of S, SO, and SO3 on Pt (001), (011), and (111) surfaces: A DFT study. (2021) (3)
Predicting the Membrane Permeability of Fentanyl and Its Analogues by Molecular Dynamics Simulations (2021) (3)
First Steps towards Understanding the Non-Linear Impact of Mg on Calcite Solubility: A Molecular Dynamics Study (2021) (3)
Density functional theory calculations of proton-containing defects in forsterite (2001) (3)
Photocatalytic Degradation of Rhodamine B Dye and Hydrogen Evolution by Hydrothermally Synthesized NaBH4—Spiked ZnS Nanostructures (2022) (3)
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. (2019) (3)
Quasielastic Neutron Scattering and Molecular Dynamics Simulation Study on the Molecular Behaviour of Catechol in Zeolite Beta (2020) (3)
TiO2 nanoarrays modification by a novel Cobalt-heteroatom doped graphene complex for photoelectrochemical water splitting: an experimental and theoretical study (2022) (3)
Mechanism of Guaiacol Hydrodeoxygenation on Cu (111): Insights from Density Functional Theory Studies (2021) (3)
A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surface. (2019) (3)
The role of surface oxidation and Fe-Ni synergy in Fe-Ni-S catalysts for CO2 hydrogenation. (2021) (3)
Bone water at the nanoscale: a molecular dynamics study (2015) (3)
The effect of the nature of silica substrate surfaces on the adhesion of apatite thin films (2005) (3)
In silico studies of the interactions between propofol and fentanyl using Gaussian accelerated molecular dynamics (2020) (3)
H-FER-Catalyzed Conversion of Methanol to Ethanol and Dimethyl Ether: a First-Principles DFT Study (2021) (3)
Modeling Dynamic Properties of Mineral Surfaces (2001) (3)
A molecular dynamics study of the effect of water diffusion into bio-active phosphate-based glass surfaces on their dissolution behaviour (2020) (3)
Interaction of hydrogen with actinide dioxide (011) surfaces. (2019) (3)
Electronic Excitations in Copper Oxides: Time-Dependent Density Functional Theory Calculations with a Self-Consistent Hybrid Kernel (2020) (2)
Structural and dynamical properties of ionic liquids: a molecular dynamics study employing DL_POLY 4 (2019) (2)
Insights from density functional theory calculations into the effects of the adsorption and dissociation of water on the surface properties of zinc diphosphide (ZnP2) nanocrystals. (2021) (2)
In the Beginning There Was Water and Dust: A Look into Adsorption as a Mechanism to Explain Water in the Inner Solar System (2006) (2)
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)]. (2016) (2)
High-performance symmetric supercapacitor based on new functionalized graphene oxide composites with pyrimidine nucleotide and nucleoside (2021) (2)
The size effect of alkali ions on structural variations in layered silicate materials (2005) (2)
CO 2 reduction to acetic acid on the greigite Fe 3 S 4 { 111 } surface (2021) (2)
A first-principles study of CO2 hydrogenation on Niobium-terminated NbC (111) surface. (2022) (2)
Competitive Adsorption of H2O and SO2 on Catalytic Platinum Surfaces: a Density Functional Theory Study (2021) (2)
The mechanism underlying the functionalisation of cobalt nanoparticles by carboxylic acids: a first-principles computational study. (2021) (2)
Atomistic simulation of mineral surfaces and interfaces (1999) (2)
First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications (2019) (2)
Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering (2021) (2)
Can the water pressure in the accretion disk sustain water adsorption on olivine (2006) (2)
The effect of coordination on the properties of oxygen vacancies in FeSbO4. (2005) (1)
Thermal Properties and Segregation Behavior of Pt Nanowires Modified with Au, Ag, and Pd Atoms: A Classical Molecular Dynamics Study (2019) (1)
The Carbonate-catalyzed Transesterification of Sunflower Oil for Biodiesel Production: in situ Monitoring and Density Functional Theory Calculations (2021) (1)
Density Functional Theory Calculations and Molecular Dynamics Simulations of the Interaction of Bio-molecules with Hydroxyapatite Surfaces in an Aqueous Environment (2008) (1)
Information for “ A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe 3 S 4 { 111 } surface ” (2018) (1)
Computational Insights into Ru, Pd and Pt fcc Nano-Catalysts from Density Functional Theory Calculations: The Influence of Long-Range Dispersion Corrections (2022) (1)
WATER IN THE INNER SOLAR SYSTEM: INSIGHTS FROM ATOMISTIC AND ELECTRONIC-STRUCTURE CALCULATIONS (2009) (1)
Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS ( 001 ) , ( 011 ) and ( 111 ) Surfaces : A DFT-D 2 Study (2017) (1)
Density Functional Theory Study of Monoclinic FeNbO4: Bulk Properties and Water Dissociation at the (010), (011), (110), and (111) Surfaces (2021) (1)
Nanosensors Based on a Single ZnO:Eu Nanowire for Hydrogen Gas Sensing (2022) (1)
A DFT Mechanistic Study on Base-Catalyzed Cleavage of the β-O-4 Ether Linkage in Lignin: Implications for Selective Lignin Depolymerization (2022) (1)
AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT. (2022) (1)
Molecular dynamics simulations of fission track annealing in apatite (2007) (1)
Structural and electronic properties of Cu4O3 (paramelaconite): the role of native impurities (2021) (1)
Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) Surfaces of TiC and ZrC: A Computational Study (2022) (1)
Density Functional Theory Calculations of Solid Solutions of Fluor- and Chlorapatites. (2002) (1)
First-principles study of the inversion thermodynamics and electronic structure of Fe M 2 X 4 ( thio ) spinels (2015) (1)
Controlling the Lithium Intercalation Voltage in the Li(Mn1-x Ni x )2O4 Spinel Via Tuning of the Ni Concentration: A Density Functional Theory Study. (2020) (1)
Configurational analysis of uranium-doped thorium dioxide (2015) (1)
Water in the Accretion Disk: Effect of Composition and Surface Structure on the Energy of Adsorption onto Olivine Grains (2007) (1)
Electronic Structure and Interface Energetics of CuBi 2 O 4 Photoelectrodes (2020) (1)
Effect of phosphonates on calcite-solution reactions (2010) (1)
Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)2O4 Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study (2021) (1)
Deciphering key coloured compounds from sunless tanning reactions (2022) (1)
Mind the Interface Gap: Exposing Hidden Interface Defects at the Epitaxial Heterostructure between CuO and Cu2O (2022) (0)
Atomistic Simulations of Collagen Fibrils (2011) (0)
First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications (2022) (0)
Experimental and Density Functional Theory Studies of Laminar Double-Oxidized Graphene Oxide Nanofiltration Membranes (2022) (0)
Evaluating the Effect of 18O Incorporation on the Vibrational Spectra of Vaterite and Calcite (2022) (0)
A comparison of preferential sites for glucosepane and DOGDIC formation in fibrillar type I collagen - an all atom molecular dynamics study (2016) (0)
Single-Atom Catalysis for Carbon Dioxide Co2 Dissociation Using Greigite Supported M1/Fe3s4(111) (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) Under Electrostatic Fields (2023) (0)
study of the interaction of organic surfactants with goethite a-FeO ( OH ) surfaces † (2016) (0)
Calcite and related materials: Growth and dissolution (2002) (0)
Photoelectrochemistry: Enhanced Photoresponse of FeS2 Films: The Role of Marcasite–Pyrite Phase Junctions (Adv. Mater. 43/2016, Back Cover) (2016) (0)
A density functional theory study of the structure of pure-silica and aluminium-substituted MFI nanosheets Journal of Solid State Chemistry (2016) (0)
Parameterization of advanced glycation end-products and a thermodynamic exploration of glucosepane cross-linked collagen packing (2017) (0)
The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies. (2023) (0)
A DFT+U-D3 Study of the Adsorption of Hydrogen Fluoride and Ethylene Carbonate on the Niobium-Doped (001), (011), and (111) Surfaces of Lithium Manganese Oxide (2022) (0)
マッキナワイト(FeS)の低指数表面上の水の吸着および解離のDFT‐D2シミュレーション (2016) (0)
How bulk and surface properties of Ti4SiC3, V4SiC3, Nb4SiC3 and Zr4SiC3 tune reactivity: a computational study. (2021) (0)
Front Cover: The Origin of High Activity of Amorphous MoS 2 in the Hydrogen Evolution Reaction (ChemSusChem 19/2019) (2019) (0)
Atomistic Simulation of Mineral Interfaces (2001) (0)
Thermal Properties and Segregation Behavior of Pt Nanowires (2019) (0)
Possibility of Anisotropic Water and Ionic Diffusion in Bone Nanopores: A Molecular Dynamics Study (2016) (0)
Some - Perhaps Most - Water in the Earth Must Result from Adsorption on to Grains in the Accretion Disk (2009) (0)
Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells (vol 145, 014703, 2016) (2016) (0)
Structure and hydration of the FeS mackinawite/water interface from molecular modelling (2015) (0)
PHYS 13-DFT modeling of the interaction of noble metals with ceria and zirconia surfaces (2009) (0)
Theoretical Modelling of ThO 2 Grain Boundaries Using a Novel Interatomic Potential (2016) (0)
Theoretical Investigation of TI-Doped Zirconia Surfaces (2010) (0)
Molecular Dynamic Study of Gadolinium-Doped Ceria and Yttria Stabilized Zirconia Grain Boundaries (2016) (0)
Atomistic simulation study of the interaction of organic adsorbates with fluorapatite surfaces (2006) (0)
Cation distribution and mixing thermodynamics in (2018) (0)
Dissociated water adsorption to stepped forsterite surfaces: Implications for planetary accretion (2009) (0)
Exploring the formation of intrinsic p -type and n -type defects of 1 CuO 2 (2020) (0)
CO2 Electro-Reduction on Bio-Inspired Iron Sulfide Under Mild Conditions (2016) (0)
Impact of trace metals on the water structure at the calcite surface (2014) (0)
dissociation by greigite Fe 3 S 4 surfaces: density functional theory study (2016) (0)
Adsorption of Water Gas on to Grains in the Accretion Disk as a Source of Inner Solar System Water: Direct Evidence from Monte Carlo Simulation (2007) (0)
Density Functional Theory calculations of the adsorption of chlorine at perfect and defective silver (111) surfaces (2004) (0)
Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li 1− x Mn 2 O 4 1 a DFT+ U -D3 study (2021) (0)
Pyridinic-Nitrogen Containing Ordered Mesoporous Carbons as Nad(P)H Mimics for Borrowing Hydrogen Reactions (2022) (0)
Molecular Dynamics Simulation Studies of Water and Ion Transport in Bone Interfaces. A Focus on Anisotropic Diffusion (2016) (0)
terization and DFT studies of zinc-doped copper oxide nanocrystals for gas sensing applications † (2016) (0)
The distribution of cations in FeSbO4: A DFT study (2004) (0)
Nanostructured zeolite with brain-coral morphology and tailored acidity: a self-organized hierarchical porous material with MFI topology (2020) (0)
Pyridinic-nitrogen on ordered mesoporous carbon: A versatile NAD(P)H mimic for borrowing-hydrogen reactions (2023) (0)
Thermodynamics of the Atomic Distribution in Pt3Pd2, Pt2Pd3 and their Corresponding (111) Surfaces (2021) (0)
di ff usion in plasticizers : development and optimization of a force fi eld (2018) (0)
A novel smart framework for sustainable nanocomposite electrolytes based on ionic liquids of dye-sensitized solar cells by a covalently multifunctional graphene oxide-vinyl imidazole/4-tert-butylpyridine cobalt complex (2023) (0)
Understanding the Interactions between Triolein and Cosolvent Binary Mixtures Using Molecular Dynamics Simulations (2022) (0)
Experimental Evidence of Adsorption as a Source of Planetary Water (2011) (0)
Recalibrating the calcium trap in amino acid carboxyl groups via classical molecular dynamics simulations (2022) (0)
C-H versus C-O Addition: A DFT Study of the Catalytic Cleavage of the β-O-4 Ether Linkage in Lignin by Iridium and Cobalt Pincer Complexes (2023) (0)
Thermodynamic and Kinetic Study of Carbon Dioxide Hydrogenation on the Metal-Terminated Tantalum-Carbide (111) Surface: A DFT Calculation (2022) (0)
DFT modelling of ZrO2 and CeO2 ultra-thin films supported on Pt and Rh metals. (2007) (0)
Water-Driven Synthesis of Deep-Blue Perovskite Colloidal Quantum Wells for Electroluminescent Devices. (2023) (0)
Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts (2021) (0)
Density Functional Theory Study of the Hydrogenation of Carbon Monoxide over the Co (001) Surface: Implications for the Fischer–Tropsch Process (2023) (0)
CIOCCO Proceedings - New Advances in Crystal Growth and Nucleation - 27 August-3 September 2005 - Barga, Nr.Lucca, Italy - Preface (2006) (0)
The onset of calcium carbonate nucleation: A computational study (2008) (0)
DFT plus U study of the iron sulphide mineral greigite (Fe3S4) (2009) (0)
Guest Editorial: eMinerals: an e-science project for modelling the environment from the molecular level (2005) (0)
Modelling water diffusion in plasticizers: development and optimization of a force field for 2,4-dinitroethylbenzene and 2,4,6-trinitroethylbenzene (2018) (0)
Interstellar medium. Preface. (2013) (0)
Oxygen diffusion in the orthorhombic FeNbO4 material: a computational study. (2023) (0)
Combined density functional theory and molecular dynamics study of Sm 0.75 A 0.25 Co 1 (cid:2) x Mn x O 2.88 (A = Ca, Sr; x = 0.125, 0.25) cathode material for next generation solid oxide fuel cell † (2019) (0)
The Transfer Hydrogenation of Cinnamaldehyde Using Homogeneous Cobalt(II) and Nickel(II) (E)-1-(Pyridin-2-yl)-N-(3-(triethoxysilyl)propyl)methanimine and the Complexes Anchored on Fe3O4 Support as Pre-Catalysts: An Experimental and In Silico Approach (2023) (0)
Carbon dioxide hydrogenation over the carbon-terminated niobium carbide (111) surface: a density functional theory study. (2023) (0)
A DFT Study of CO2-H2 Co-Adsorption on Ni/YSZ(111) for Solid Oxide Fuel Cell Applications (2016) (0)
A DFT Study of Ruthenium fcc Nano-Dots: Size-Dependent Induced Magnetic Moments (2023) (0)
The Carbonate-Catalysed Transesterification of Sunflower Oil for Biodiesel Production: In Situ Monitoring and Density Functional Theory Calculations (2020) (0)
Catalytic formation of oxalic acid on the partially oxidised greigite Fe3S4(001) surface. (2022) (0)
A highly reactive precursor in the iron sulfide system (2018) (0)
A toolset for the mechanical parameterisation of advanced glycation end products: a thermodynamic investigation of cross-linked collagen packing (2016) (0)
MeHCO 3 + and MeCO 3 (Me = Ca and Mg) species in aqueous solution: Insights from quantum mechanical calculations (2009) (0)
Al2O3/ZnO Composite-Based Sensors for Battery Safety Applications: An Experimental and Theoretical Investigation (2023) (0)
Magnetic structure and exchange interactions in pyrrhotite end member minerals: hexagonal FeS and monoclinic Fe7S8 (2021) (0)
Bone water at the nanoscale (2015) (0)
Preface (2013) (0)
TMP/Pd Complex Immobilized on Graphene Oxide for Efficient Pseudocapacitive Energy Storage with Combined Experimental and DFT Study (2022) (0)
A DFT Study of Alkaline Earth Metal-Doped FAPbI3 (111) and (100) Surfaces (2023) (0)

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What Schools Are Affiliated With Nora de Leeuw?

Nora de Leeuw is affiliated with the following schools:

University of Bath
Birkbeck, University of London
Open University
University of Leeds
University College London
Utrecht University
Cardiff University
University of Reading