Items where authors include "de Leeuw, NH"
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Santos-Carballal, D orcid.org/0000-0002-3199-9588 and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2023) Single-atom catalysis for carbon dioxide dissociation using greigite-supported M₁/Fe₃S₄(111) (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) under electrostatic fields. Journal of Catalysis, 425. pp. 89-104. ISSN 0021-9517
Lupan, O, Magariu, N, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (7 more authors) (2023) Development of 2-in-1 Sensors for the Safety Assessment of Lithium-Ion Batteries via Early Detection of Vapors Produced by Electrolyte Solvents. ACS Applied Materials & Interfaces, 15 (22). pp. 27340-27356. ISSN 1944-8244
Boghrabad, MM, Kowsari, E, Ramakrishna, S et al. (8 more authors) (2023) 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. Journal of Alloys and Compounds, 945. 169241. ISSN 0925-8388
Santos-Carballal, D orcid.org/0000-0002-3199-9588, Lupan, O, Magariu, N et al. (6 more authors) (2023) Al2O3/ZnO Composite-Based Sensors for Battery Safety Applications: An Experimental and Theoretical Investigation. Nano Energy, 109. 108301. ISSN 2211-2855
Torkashvand, M, Sarabadani Tafreshi, S and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2023) Density Functional Theory Study of the Hydrogenation of Carbon Monoxide over the Co (001) Surface: Implications for the Fischer–Tropsch Process. Catalysts, 13 (5). 837. ISSN 2073-4344
Mensah, M, Tia, R, Adei, E et al. (1 more author) (2023) 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. Catalysts, 13 (4). 757. p. 757. ISSN 2073-4344
Zhang, M, Bi, C, Xia, Y et al. (7 more authors) (2023) Water-Driven Synthesis of Deep-Blue Perovskite Colloidal Quantum Wells for Electroluminescent Devices. Angewandte Chemie, 62 (12). e202300149. ISSN 0044-8249
Koskamp, JA, Ruiz Hernandez, SE, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2023) Recalibrating the calcium trap in amino acid carboxyl groups via classical molecular dynamics simulations. Physical Chemistry Chemical Physics, 25 (2). pp. 1220-1235. ISSN 1463-9076
King, HE, Živković, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2022) Evaluating the Effect of 18O Incorporation on the Vibrational Spectra of Vaterite and Calcite. Crystals, 13 (1). 48. ISSN 2073-4352
Valizadeh, S, Naji, L, Karimi, M et al. (3 more authors) (2022) Experimental and density functional theory studies of laminar double-oxidized graphene oxide nanofiltration membranes. Chemical Engineering Research and Design, 188. pp. 590-606. ISSN 0263-8762
Ramogayana, B, Santos-Carballal, D, Maenetja, KP et al. (3 more authors) (2022) 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. Journal of Electrochemical Society, 169 (9). 090507. ISSN 0013-4651
Sun, Y, Zhang, P, Wang, X et al. (3 more authors) (2022) Deciphering key coloured compounds from sunless tanning reactions. Dyes and Pigments, 204. 110448. ISSN 0143-7208
Esmaili, H, Kowsari, E, Sarabadani Tafreshi, S et al. (3 more authors) (2022) TiO2 nanoarrays modification by a novel Cobalt-heteroatom doped graphene complex for photoelectrochemical water splitting: An experimental and theoretical study. Journal of Molecular Liquids, 356. 118960. ISSN 0167-7322
Aliakbari, R, Kowsari, E, Naderi, HR et al. (4 more authors) (2022) Si-containing 3D cage-functionalized graphene oxide grafted with Ferrocene for high-performance supercapacitor application: An experimental and theoretical study. Journal of Energy Storage, 50. 104635. p. 104635. ISSN 2352-152X
Dashti Najafi, M, Kowsari, E, Reza Naderi, H et al. (5 more authors) (2022) High-performance symmetric supercapacitor based on new functionalized graphene oxide composites with pyrimidine nucleotide and nucleoside. Journal of Molecular Liquids. 118381. ISSN 0167-7322
Rondiya, SR, Jadhav, YA, Živković, A et al. (11 more authors) (2022) Solution-Processed Cd-Substituted CZTS Nanocrystals for Sensitized Liquid Junction Solar Cells. Journal of Alloys and Compounds, 890. 161575. ISSN 0925-8388
Živković, A, King, HE, Wolthers, M et al. (1 more author) (2021) Magnetic structure and exchange interactions in pyrrhotite end member minerals: hexagonal FeS and monoclinic Fe7S8. Journal of Physics: Condensed Matter, 33 (46). 465801. ISSN 0953-8984
Farkaš, B, Živković, A, Uahengo, V et al. (2 more authors) (2021) 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. Physical Chemistry Chemical Physics. ISSN 1463-9076
Ramogayana, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Maenetja, KP et al. (2 more authors) (2021) Density Functional Theory Study of Ethylene Carbonate Adsorption on the (0001) Surface of Aluminum Oxide α-Al2O3. ACS Omega, 6 (44). pp. 29577-29587. ISSN 2470-1343
Lupan, O, Ababii, N, Mishra, AK et al. (9 more authors) (2021) Heterostructure-based devices with enhanced humidity stability for H2 gas sensing applications in breath tests and portable batteries. Sensors and Actuators, A: Physical, 329. 112804. ISSN 0924-4247
Farkaš, B and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles. Materials, 14 (13). 3611. ISSN 1996-1944
Ungerer, MJ, van Sittert, CGCE and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) Behavior of S, SO, and SO3 on Pt (001), (011), and (111) surfaces: A DFT study. The Journal of Chemical Physics, 154 (19). 194701. ISSN 0021-9606
Parker, Q, Bell, RG and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) Structural and dynamical properties of ionic liquids: a molecular dynamics study employing DL_POLY 4. Molecular Simulation, 47 (2-3). pp. 152-160. ISSN 0892-7022
Hernandez-Tamargo, C, Kwakye-Awuah, B, O’Malley, AJ et al. (1 more author) (2021) Mercury exchange in zeolites Na-A and Na-Y studied by classical molecular dynamics simulations and ion exchange experiments. Microporous and Mesoporous Materials. 110903. p. 110903. ISSN 1387-1811
Ungerer, MJ, Santos-Carballal, D orcid.org/0000-0002-3199-9588, van Sittert, CGCE et al. (1 more author) (2021) Competitive Adsorption of H2O and SO2 on Catalytic Platinum Surfaces: a Density Functional Theory Study. South African Journal of Chemistry, 74. pp. 57-68. ISSN 0379-4350
Cadi-Essadek, A, Roldan, A, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (3 more authors) (2021) DFT plus U Study of the Electronic, Magnetic and Mechanical Properties of Co, CoO, and Co3O4. The South African Journal of Chemistry, 74. pp. 8-16. ISSN 0379-4350
Peck, MA, Santos-Carballal, D orcid.org/0000-0002-3199-9588, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2021) Density Functional Theory Study of the Adsorption of Oxygen and Hydrogen on 3d Transition Metal Surfaces with Varying Magnetic Ordering. The South African Journal of Chemistry, 74. pp. 69-72. ISSN 0379-4350
Meerholz, K, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Terranova, U et al. (3 more authors) (2021) Thermodynamics of the Atomic Distribution in Pt3Pd2, Pt2Pd3 and their Corresponding (111) Surfaces. The South African Journal of Chemistry, 74. pp. 36-41. ISSN 0379-4350
Abdpour, S, Kowsari, E, Bazri, B et al. (8 more authors) (2020) Amino-functionalized MIL-101(Cr) photodegradation enhancement by sulfur-enriched copper sulfide nanoparticles: An experimental and DFT study. Journal of Molecular Liquids, 319. 114341. p. 114341. ISSN 0167-7322
Ruiz-Hernandez, SE, Ainsworth, RI and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2020) A molecular dynamics study of the effect of water diffusion into bio-active phosphate-based glass surfaces on their dissolution behaviour. Journal of Non-Crystalline Solids, 548. 120332. ISSN 0022-3093
Živković, A, de Leeuw, NH orcid.org/0000-0002-8271-0545, Searle, BG et al. (1 more author) (2020) Electronic Excitations in Copper Oxides: Time-Dependent Density Functional Theory Calculations with a Self-Consistent Hybrid Kernel. The Journal of Physical Chemistry C, 124 (45). pp. 24995-25003. ISSN 1932-7447
Farkaš, B, Perry, CB, Jones, G et al. (1 more author) (2020) Adsorbate-Induced Segregation of Cobalt from PtCo Nanoparticles: Modeling Au Doping and Core AuCo Alloying for the Improvement of Fuel Cell Cathode Catalysts. The Journal of Physical Chemistry C, 124 (33). pp. 18321-18334. ISSN 1932-7447
Lupan, O, Ababii, N, Mishra, AK et al. (11 more authors) (2020) A single CuO/Cu2O/Cu micro-wire covered by a nano-wire network as gas sensor for the detection of battery hazards. ACS Applied Materials & Interfaces. acsami.0c09879. ISSN 1944-8244
Živković, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2020) Exploring the formation of intrinsic p-type and n-type defects in CuO. Physical Review Materials, 4 (7). 074606. ISSN 2475-9953
Pegg, JT, Shields, AE, Storr, MT et al. (2 more authors) (2020) Interaction of hydrogen with actinide dioxide (011) surfaces. The Journal of Chemical Physics, 153 (1). 014705. ISSN 0021-9606
Faulkner, C, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Plant, DF et al. (1 more author) (2020) Atomistic Molecular Dynamics Simulations of Propofol and Fentanyl in Phosphatidylcholine Lipid Bilayers. ACS Omega, 5 (24). acsomega.0c00813. pp. 14340-14353. ISSN 2470-1343
Ungerer, MJ, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Cadi-Essadek, A et al. (2 more authors) (2020) Interaction of SO2 with the Platinum (001), (011), and (111) Surfaces: A DFT Study. Catalysts, 10 (5). 558. ISSN 2073-4344
Terranova, U, Viñes, F, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2020) Mechanisms of carbon dioxide reduction on strontium titanate perovskites. Journal of Materials Chemistry A, 8 (18). pp. 9392-9398. ISSN 2050-7488
Farkaš, B and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2020) Towards a morphology of cobalt nanoparticles: size and strain effects. Nanotechnology, 31 (19). 195711. ISSN 0957-4484
Aparicio, PA and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2020) Electronic structure, ion diffusion and cation doping in the Na4VO(PO4)2 compound as a cathode material for Na-ion batteries. Physical Chemistry Chemical Physics, 22 (12). pp. 6653-6659. ISSN 1463-9076
Ramogayana, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Aparicio, PA et al. (4 more authors) (2020) Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 spinel (0.000 < x < 0.375): a DFT+U-D3 study. Physical Chemistry Chemical Physics, 22 (12). pp. 6763-6771. ISSN 1463-9076
Santos-Carballal, D orcid.org/0000-0002-3199-9588, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2020) CO2 reduction to acetic acid on the greigite Fe3S4{111} surface. Faraday Discussions. ISSN 1359-6640
Amakali, T, Daniel, LS, Uahengo, V et al. (2 more authors) (2020) Structural and Optical Properties of ZnO Thin Films Prepared by Molecular Precursor and Sol–Gel Methods. Crystals, 10 (2). p. 132. ISSN 2073-4352
Farkaš, B, Terranova, U and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2020) Binding modes of carboxylic acids on cobalt nanoparticles. Physical Chemistry Chemical Physics, 22 (3). pp. 985-996. ISSN 1463-9076
Olsson, E, Cottom, J, Aparicio-Anglès, X et al. (1 more author) (2020) 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. Physical Chemistry Chemical Physics, 22 (2). pp. 692-699. ISSN 1463-9076
Hernandez-Tamargo, C, O'Malley, A, Silverwood, IP et al. (1 more author) (2019) Molecular behaviour of phenol in zeolite Beta catalysts as a function of acid site presence: a quasielastic neutron scattering and molecular dynamics simulation study. Catalysis Science & Technology, 9 (23). pp. 6700-6713. ISSN 2044-4753
Faulkner, C, Plant, DF and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2019) Modulation of the Gloeobacter violaceus Ion Channel by Fentanyl: A Molecular Dynamics Study. Biochemistry, 58 (48). pp. 4804-4808. ISSN 0006-2960
Ungerer, MJ, Santos-Carballal, D, Cadi-Essadek, A et al. (2 more authors) (2019) Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections. The Journal of Physical Chemistry C, 123 (45). pp. 27465-27476. ISSN 1932-7447
Mehdipour, H, Smith, BA, Rezakhani, AT et al. (5 more authors) (2019) Dependence of electron transfer dynamics on the number of graphene layers in π-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics. Physical Chemistry Chemical Physics, 21 (41). pp. 23198-23208. ISSN 1463-9076
Nash, A, Notou, M, Lopez-Clavijo, AF et al. (3 more authors) (2019) Glucosepane is associated with changes to structural and physical properties of collagen fibrils. Matrix Biology Plus, 4. 100013. ISSN 2590-0285
Mitchell, CE, Terranova, U, Alshibane, I et al. (6 more authors) (2019) Liquid phase hydrogenation of CO2 to formate using palladium and ruthenium nanoparticles supported on molybdenum carbide. New Journal of Chemistry, 43 (35). pp. 13985-13997. ISSN 1144-0546
Tafreshi, SS, Moshfegh, AZ and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2019) Mechanism of Photocatalytic Reduction of CO2 by Ag3PO4(111)/g-C3N4 Nanocomposite: A First-Principles Study. The Journal of Physical Chemistry C, 123 (36). pp. 22191-22201. ISSN 1932-7447
Farkaš, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Cadi-Essadek, A et al. (1 more author) (2019) A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications. Materialia, 7. 100381. ISSN 2589-1529
Postica, V, Vahl, A, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (9 more authors) (2019) Tuning ZnO Sensors Reactivity toward Volatile Organic Compounds via Ag Doping and Nanoparticle Functionalization. ACS Applied Materials & Interfaces, 11 (34). pp. 31452-31466. ISSN 1944-8244
Gambu, TG, Terranova, U, Santos-Carballal, D et al. (4 more authors) (2019) Thermal Properties and Segregation Behavior of Pt Nanowires Modified with Au, Ag, and Pd Atoms: A Classical Molecular Dynamics Study. The Journal of Physical Chemistry C, 123 (33). pp. 20522-20531. ISSN 1932-7447
Roffey, A, Hollingsworth, N, Islam, H-U et al. (4 more authors) (2019) Fe(ii) and Fe(iii) dithiocarbamate complexes as single source precursors to nanoscale iron sulfides: a combined synthetic and in situ XAS approach. Nanoscale Advances, 1 (8). pp. 2965-2978. ISSN 2516-0230
Wu, L, Dzade, NY, Yu, M et al. (6 more authors) (2019) Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS2: Intercalation versus Adsorption. ACS Energy Letters, 4 (7). pp. 1733-1740. ISSN 2380-8195
Živković, A, Farkaš, B, Uahengo, V et al. (2 more authors) (2019) First-principles DFT insights into the structural, elastic, and optoelectronic properties of α and β-ZnP2: implications for photovoltaic applications. Journal of Physics: Condensed Matter, 31 (26). 265501. ISSN 0953-8984
Botha, LM, Santos-Carballal, D, Terranova, U et al. (4 more authors) (2019) Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy. RSC Advances, 9 (30). pp. 16948-16954. ISSN 2046-2069
Quesne, MG, Roldan, A, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2019) Carbon dioxide and water co-adsorption on the low-index surfaces of TiC, VC, ZrC and NbC: a DFT study. Physical Chemistry Chemical Physics, 21 (20). pp. 10750-10760. ISSN 1463-9076
Olsson, E, Cottom, J, Aparicio-Anglès, X et al. (1 more author) (2019) Computational study of the mixed B-site perovskite SmBxCo1−xO3−d (B = Mn, Fe, Ni, Cu) for next generation solid oxide fuel cell cathodes. Physical Chemistry Chemical Physics, 21 (18). pp. 9407-9418. ISSN 1463-9076
Quesne, MG, Silveri, F, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2019) Advances in Sustainable Catalysis: A Computational Perspective. Frontiers in Chemistry, 7. 182. ISSN 2296-2646
Pegg, JT, Shields, AE, Storr, MT et al. (2 more authors) (2019) Interaction of hydrogen with actinide dioxide (111) surfaces. The Journal of Chemical Physics, 150 (13). 134701. ISSN 0021-9606
Hernandez-Tamargo, C, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2019) Tautomerization of Phenol at the External Lewis Acid Sites of Scandium-, Iron- and Gallium-Substituted Zeolite MFI. The Journal of Physical Chemistry C, 123 (13). pp. 7604-7614. ISSN 1932-7447
Silveri, F, Quesne, MG, Roldan, A et al. (2 more authors) (2019) Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics, 21 (10). pp. 5335-5343. ISSN 1463-9076
Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2019) A density functional theory study of the hydrogenation and reduction of the thio-spinel Fe3S4{111} surface. Physical Chemistry Chemical Physics, 21 (5). pp. 2426-2433. ISSN 1463-9076
Collier, TA, Nash, A, Birch, HL et al. (1 more author) (2019) Relative orientation of collagen molecules within a fibril: a homology model for homo sapiens type I collagen. Journal of Biomolecular Structure and Dynamics, 37 (2). pp. 537-549. ISSN 0739-1102
Pegg, JT, Shields, AE, Storr, MT et al. (3 more authors) (2019) Magnetic structure of UO2 and NpO2 by first-principle methods. Physical Chemistry Chemical Physics, 21 (2). pp. 760-771. ISSN 1463-9076
Pegg, JT, Shields, AE, Storr, MT et al. (2 more authors) (2019) Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces. The Journal of Physical Chemistry C, 123 (1). pp. 356-366. ISSN 1932-7447
Postica, V, Vahl, A, Strobel, J et al. (11 more authors) (2018) Tuning doping and surface functionalization of columnar oxide films for volatile organic compound sensing: experiments and theory. Journal of Materials Chemistry A, 6 (46). pp. 23669-23682. ISSN 2050-7488
Aniagyei, A, Dzade, NY, Tia, R et al. (3 more authors) (2018) Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics, 20 (45). pp. 28685-28698. ISSN 1463-9076
Aparicio, PA, Dawson, JA, Islam, MS et al. (1 more author) (2018) Computational Study of NaVOPO4 Polymorphs as Cathode Materials for Na-Ion Batteries: Diffusion, Electronic Properties, and Cation-Doping Behavior. The Journal of Physical Chemistry C, 122 (45). pp. 25829-25836. ISSN 1932-7447
Mehdipour, H, Akimov, AV, Jankowska, J et al. (5 more authors) (2018) Persistent Quantum Coherence and Strong Coupling Enable Fast Electron Transfer across the CdS/TiO2 Interface: A Time-Domain ab Initio Simulation. The Journal of Physical Chemistry C, 122 (44). pp. 25606-25616. ISSN 1932-7447
Richards, LA, Nash, A, Phipps, MJS et al. (1 more author) (2018) A molecular dynamics study of plasticiser migration in nitrocellulose binders. New Journal of Chemistry, 42 (21). pp. 17420-17428. ISSN 1144-0546
Zakaria, SNA, Hollingsworth, N, Islam, HU et al. (8 more authors) (2018) Insight into the Nature of Iron Sulfide Surfaces During the Electrochemical Hydrogen Evolution and CO2 Reduction Reactions. ACS Applied Materials & Interfaces, 10 (38). pp. 32078-32085. ISSN 1944-8244
Cadi-Essadek, A, Roldan, A, Aparicio-Anglès, X et al. (1 more author) (2018) CO2 and H2 Adsorption and Reaction at Nin/YSZ(111) Interfaces: A Density Functional Theory Study. The Journal of Physical Chemistry C, 122 (34). pp. 19463-19472. ISSN 1932-7447
Mancardi, G, Hernandez Tamargo, C, Terranova, U et al. (1 more author) (2018) Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface. Langmuir, 34 (34). pp. 10144-10152. ISSN 0743-7463
Pegg, JT, Shields, AE, Storr, MT et al. (3 more authors) (2018) Hidden magnetic order in plutonium dioxide nuclear fuel. Physical Chemistry Chemical Physics, 20 (32). pp. 20943-20951. ISSN 1463-9076
Posada-Pérez, S, Santos-Carballal, D, Terranova, U et al. (3 more authors) (2018) CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. Physical Chemistry Chemical Physics, 20 (31). pp. 20439-20446. ISSN 1463-9076
Matamoros Veloza, A orcid.org/0000-0002-3870-9141, Cespedes, O, Johnson, BRG et al. (4 more authors) (2018) A highly reactive precursor in the iron sulfide system. Nature Communications, 9. 3125. ISSN 2041-1723
Cadi-Essadek, A, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2018) Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study. Faraday Discussions, 208. pp. 87-104. ISSN 1359-6640
Terranova, U, Mitchell, C, Sankar, M et al. (2 more authors) (2018) Initial Oxygen Incorporation in the Prismatic Surfaces of Troilite FeS. The Journal of Physical Chemistry C, 122 (24). pp. 12810-12818. ISSN 1932-7447
Dzade, NY and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2018) Density functional theory characterization of the structures of H3AsO3 and H3AsO4 adsorption complexes on ferrihydrite. Environmental Science: Processes & Impacts, 20 (6). pp. 977-987. ISSN 2050-7887
Quesne, MG, Roldan, A, de Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2018) Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics, 20 (10). pp. 6905-6916. ISSN 1463-9076
Santos-Carballal, D orcid.org/0000-0002-3199-9588, Ngoepe, PE and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2018) Ab initio investigation of the thermodynamics of cation distribution and of the electronic and magnetic structures in the LiMn₂O₄ spinel. Physical Review B, 97 (8). 085126. ISSN 2469-9950
Richards, LA, Nash, A, Willetts, A et al. (2 more authors) (2018) Modelling water diffusion in plasticizers: development and optimization of a force field for 2,4-dinitroethylbenzene and 2,4,6-trinitroethylbenzene. RSC Advances, 8 (11). pp. 5728-5739. ISSN 2046-2069
Collier, TA, Nash, A, Birch, HL et al. (1 more author) (2018) Effect on the mechanical properties of type I collagen of intra-molecular lysine-arginine derived advanced glycation end-product cross-linking. Journal of Biomechanics, 67. pp. 55-61. ISSN 0021-9290
Santos-Carballal, D orcid.org/0000-0002-3199-9588, Roldan, A, Dzade, NY et al. (1 more author) (2018) Reactivity of CO₂on the surfaces of magnetite (Fe₃O₄), greigite (Fe₃S₄) and mackinawite (FeS). Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 376 (2110). 20170065. ISSN 1364-503X
Dzade, NY and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2018) Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study. The Journal of Physical Chemistry C, 122 (1). pp. 359-370. ISSN 1932-7447
Nash, A, Collier, T, Birch, HL et al. (1 more author) (2018) ForceGen: atomic covalent bond value derivation for Gromacs. Journal of Molecular Modeling, 24 (1). 5. ISSN 1610-2940
Terranova, U and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Phase stability and thermodynamic properties of FeS polymorphs. Journal of Physics and Chemistry of Solids, 111. pp. 317-323. ISSN 0022-3697
Dzade, NY and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Periodic DFT+U investigation of the bulk and surface properties of marcasite (FeS2). Physical Chemistry Chemical Physics, 19 (40). pp. 27478-27488. ISSN 1463-9076
Mancardi, G, Hernandez Tamargo, CE, Di Tommaso, D et al. (1 more author) (2017) Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study. Journal of Materials Chemistry B, 5 (35). pp. 7274-7284. ISSN 2050-750X
Hernandez-Tamargo, CE, Roldan, A, Ngoepe, PE et al. (1 more author) (2017) Periodic modeling of zeolite Ti-LTA. The Journal of Chemical Physics, 147 (7). 074701. ISSN 0021-9606
Pegg, JT, Aparicio-Anglès, X, Storr, M et al. (1 more author) (2017) DFT+U study of the structures and properties of the actinide dioxides. Journal of Nuclear Materials, 492. pp. 269-278. ISSN 0022-3115
Kwawu, CR, Tia, R, Adei, E et al. (3 more authors) (2017) CO2 activation and dissociation on the low miller index surfaces of pure and Ni-coated iron metal: a DFT study. Physical Chemistry Chemical Physics, 19 (29). pp. 19478-19486. ISSN 1463-9076
Christie, JK and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Effect of strontium inclusion on the bioactivity of phosphate-based glasses. Journal of Materials Science, 52 (15). pp. 9014-9022. ISSN 0022-2461
Christie, JK, Ainsworth, RI, Hernandez, SER et al. (1 more author) (2017) Structures and properties of phosphate-based bioactive glasses from computer simulation: a review. Journal of Materials Chemistry B, 5 (27). pp. 5297-5306. ISSN 2050-750X
Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Modeling of complex interfaces: Gadolinium‐doped ceria in contact with yttria‐stabilized zirconia. Journal of the American Ceramic Society, 100 (7). pp. 3329-3339. ISSN 0002-7820
Reguera, L, López, NL, Rodríguez-Hernández, J et al. (5 more authors) (2017) Synthesis, Crystal Structures, and Properties of Zeolite‐Like T3(H3O)2[M(CN)6]2·uH2O (T = Co, Zn; M = Ru, Os). European Journal of Inorganic Chemistry, 2017 (23). pp. 2980-2989. ISSN 1434-1948
Olsson, E, Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) 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. Physical Chemistry Chemical Physics, 19 (21). pp. 13960-13969. ISSN 1463-9076
Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) A kinetic model of water adsorption, clustering and dissociation on the Fe3S4{001} surface. Physical Chemistry Chemical Physics, 19 (19). pp. 12045-12055. ISSN 1463-9076
Hernandez-Tamargo, CE, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Density functional theory study of the zeolite-mediated tautomerization of phenol and catechol. Molecular Catalysis, 433. pp. 334-345. ISSN 2468-8231
Cadi-Essadek, A, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Density Functional Theory Study of Ni Clusters Supported on the ZrO2(111) Surface. Fuel Cells, 17 (2). pp. 125-131. ISSN 1615-6846
Nash, A, Saßmannshausen, J, Bozec, L et al. (2 more authors) (2017) Computational study of glucosepane–water and hydrogen bond formation: an electron topology and orbital analysis. Journal of Biomolecular Structure and Dynamics, 35 (5). pp. 1127-1137. ISSN 0739-1102
Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Selective hydrogenation of CO on Fe3S4{111}: a computational study. Faraday Discussions, 197. pp. 325-336. ISSN 1359-6640
Dzade, NY, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Structures and Properties of As(OH)3 Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study. Environmental Science & Technology, 51 (6). pp. 3461-3470. ISSN 0013-936X
Nash, A, Birch, HL and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2017) Mapping intermolecular interactions and active site conformations: from human MMP-1 crystal structure to molecular dynamics free energy calculations. Journal of Biomolecular Structure and Dynamics, 35 (3). pp. 564-573. ISSN 0739-1102
Postica, V, Gröttrup, J, Adelung, R et al. (11 more authors) (2017) Multifunctional Materials: A Case Study of the Effects of Metal Doping on ZnO Tetrapods with Bismuth and Tin Oxides. Advanced Functional Materials, 27 (6). 1604676. ISSN 1616-301X
Lupan, O, Postica, V, Gröttrup, J et al. (12 more authors) (2017) Hybridization of Zinc Oxide Tetrapods for Selective Gas Sensing Applications. ACS Applied Materials & Interfaces, 9 (4). pp. 4084-4099. ISSN 1944-8244
Olsson, E, Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3. The Journal of Chemical Physics, 145 (22). 224704. ISSN 0021-9606
Olsson, E, Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) 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)]. The Journal of Chemical Physics, 145 (19). 199901. ISSN 0021-9606
Wu, L, Dzade, NY, Gao, L et al. (7 more authors) (2016) Enhanced Photoresponse of FeS₂ Films: The Role of Marcasite-Pyrite Phase Junctions. Advanced Materials, 28 (43). pp. 9602-9607. ISSN 0935-9648
Ruiz Hernandez, SE, Ainsworth, RI and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Molecular dynamics simulations of bio-active phosphate-based glass surfaces. Journal of Non-Crystalline Solids, 451. pp. 131-137. ISSN 0022-3093
Cadi-Essadek, A, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) 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. Surface Science, 653. pp. 153-162. ISSN 0039-6028
Collier, TA, Nash, A, Birch, HL et al. (1 more author) (2016) Intra-molecular lysine-arginine derived advanced glycation end-product cross-linking in Type I collagen: A molecular dynamics simulation study. Biophysical Chemistry, 218. pp. 42-46. ISSN 0301-4622
Hernandez-Tamargo, CE, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the Internal and External Surfaces of Zeolite MFI. The Journal of Physical Chemistry C, 120 (34). pp. 19097-19106. ISSN 1932-7447
Mishra, AK and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Mechanistic insights into the Cu(I) oxide-catalyzed conversion of CO2 to fuels and chemicals: A DFT approach. Journal of CO2 Utilization, 15. pp. 96-106. ISSN 2212-9820
Mishra, AK, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces. The Journal of Chemical Physics, 145 (4). 044709. 044709-. ISSN 0021-9606
Olsson, E, Aparicio-Anglès, X and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Ab initio study of vacancy formation in cubic LaMnO3 and SmCoO3 as cathode materials in solid oxide fuel cells. The Journal of Chemical Physics, 145 (1). 014703. ISSN 0021-9606
Mancardi, G, Terranova, U and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Calcium Phosphate Prenucleation Complexes in Water by Means of ab Initio Molecular Dynamics Simulations. Crystal Growth & Design, 16 (6). pp. 3353-3358. ISSN 1528-7483
Dzade, NY, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). The Journal of Chemical Physics, 144 (17). 174704. ISSN 0021-9606
Hernandez-Tamargo, CE, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) A density functional theory study of the structure of pure-silica and aluminium-substituted MFI nanosheets. Journal of Solid State Chemistry, 237. pp. 192-203. ISSN 0022-4596
Shields, AE, Santos-Carballal, D orcid.org/0000-0002-3199-9588 and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) A density functional theory study of uranium-doped thoria and uranium adatoms on the major surfaces of thorium dioxide. Journal of Nuclear Materials, 473. pp. 99-111. ISSN 0022-3115
Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Catalytic water dissociation by greigite Fe3S4 surfaces: density functional theory study. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 472 (2188). 20160080. ISSN 1364-5021
Santos-Carballal, D orcid.org/0000-0002-3199-9588, Roldan, A and de Leeuw, NH orcid.org/0000-0002-8271-0545 (2016) Early Oxidation Processes on the Greigite Fe₃S⁴(001) Surface by Water: A Density Functional Theory Study. The Journal of Physical Chemistry C, 120 (16). pp. 8616-8629. ISSN 1932-7447
Roldan, A, Hollingsworth, N, Roffey, A et al. (9 more authors) (2015) Bio-inspired CO₂ conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications, 51 (35). pp. 7501-7504. ISSN 1359-7345