Items where authors include "De Leeuw, NH"

Article

Catlow, CRA, De Leeuw, NH orcid.org/0000-0002-8271-0545, Michaelides, A et al. (1 more author) (2023) Supercomputing modelling of advanced materials: preface. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 381 (2250). 20220252. ISSN 1364-503X

Mohan, TVR, Madhu, N, Kala, K et al. (6 more authors) (2023) Pyridinic-nitrogen on ordered mesoporous carbon: A versatile NAD(P)H mimic for borrowing-hydrogen reactions. Journal of Catalysis, 419. pp. 80-98. ISSN 0021-9517

Tafreshi, SS, Ranjbar, M, Jamaati, M et al. (4 more authors) (2023) Carbon dioxide hydrogenation over the carbon-terminated niobium carbide (111) surface: A Density Functional Theory study. Physical Chemistry Chemical Physics (3). pp. 2498-2509. ISSN 1463-9076

Bi, C, Yao, Z, Hu, J et al. (8 more authors) (2023) Suppressing Auger Recombination of Perovskite Quantum Dots for Efficient Pure-Blue-Light-Emitting Diodes. ACS Energy Letters, 8 (1). pp. 731-739. ISSN 2380-8195

Živković, A, Mallia, G, King, HE et al. (2 more authors) (2022) Mind the interface gap: exposing hidden interface defects at the epitaxial heterostructure between CuO and Cu₂O. ACS Applied Materials and Interfaces, 14 (50). pp. 56331-56343. ISSN 1944-8244

Ungerer, MJ and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2022) Computational Insights into Ru, Pd and Pt fcc Nano-Catalysts from Density Functional Theory Calculations: The Influence of Long-Range Dispersion Corrections. Catalysts, 12 (10). 1287. ISSN 2073-4344

Tafreshi, SS, Panahi, SFKS, Taghizade, N et al. (3 more authors) (2022) Thermodynamic and Kinetic Study of Carbon Dioxide Hydrogenation on the Metal-Terminated Tantalum-Carbide (111) Surface: A DFT Calculation. Catalysts, 12 (10). 1275. ISSN 2073-4344

Dashti Nafati, M, Kowsari, E, Neekzad, N et al. (5 more authors) (2022) TMP/Pd Complex Immobilized on Graphene Oxide for Efficient Pseudocapacitive Energy Storage with Combined Experimental and DFT Study. Journal of Molecular Liquids, 364. 120008. ISSN 0167-7322

Santos-Carballal, D orcid.org/0000-0002-3199-9588 and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2022) Catalytic formation of oxalic acid on the partially oxidised greigite Fe3S4(001) surface. Physical Chemistry Chemical Physics, 24 (34). pp. 20104-20124. ISSN 1463-9076

Ramogayana, B, Santos-Carballal, D orcid.org/0000-0002-3199-9588, 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 The Electrochemical Society, 169 (9). 090507. ISSN 0013-4651

Lupan, O, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Magariu, N et al. (10 more authors) (2022) Al2O3/ZnO Heterostructure-Based Sensors for Volatile Organic Compounds in Safety Applications. ACS Applied Materials and Interfaces, 14 (25). pp. 29331-29344. ISSN 1944-8244

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

Farkas, B and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2022) AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT. Physical Chemistry Chemical Physics, 24 (17). pp. 10451-10464. ISSN 1463-9076

Silveri, F, Quesne, MG, Viñes, F et al. (3 more authors) (2022) The Catalytic Reduction of Carbon Dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a Computational Study. The Journal of Physical Chemistry C, 125 (11). pp. 5138-5150. ISSN 1932-7447

Porter, AJ, Botchway, C, Kwakye-Awuah, B et al. (6 more authors) (2022) Local and Nanoscale Methanol Mobility in Different H-FER Catalysts. Catalysis Science and Technology, 12 (5). pp. 1663-1677. ISSN 2044-4753

Farkaš, B, Živković, A, Uahengo, V et al. (2 more authors) (2022) First-Principles DFT Insights into the Stabilization of Zinc Diphosphide (ZnP2) Nanocrystals via Surface Functionalization by 4-Aminothiophenol for Photovoltaic Applications. ACS Applied Energy Materials, 5 (2). pp. 2318-2328. ISSN 2574-0962

Faulkner, C and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2022) In silico studies of the interactions between propofol and fentanyl using Gaussian accelerated molecular dynamics. Journal of Biomolecular Structure and Dynamics, 40 (1). pp. 312-324. ISSN 0739-1102

Wang, X, Santos-Carballal, D orcid.org/0000-0002-3199-9588 and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) Density Functional Theory Study of Monoclinic FeNbO4: Bulk Properties and Water Dissociation at the (010), (011), (110), and (111) Surfaces. Journal of Physical Chemistry C, 125 (50). pp. 27566-27577. ISSN 1932-7447

Santos-Carballal, D, van Sittert, CGCE and De Leeuw, NH (2021) Africa-UK Partnership for the Computer-aided Development of Sustainable Catalysts. South African Journal of Chemistry, 74 (SE1). pp. 1-2. ISSN 0379-4350

Živković, A, Sheehama, J, Warwick, MEA et al. (8 more authors) (2021) Structural and electronic properties of Cu₄O₃ (paramelaconite): the role of native impurities. Pure and Applied Chemistry, 93 (10). pp. 1229-1244. ISSN 0033-4545

Lupan, O, Ababii, N, Santos-Carballal, D orcid.org/0000-0002-3199-9588 et al. (11 more authors) (2021) Tailoring the selectivity of ultralow-power heterojunction gas sensors by noble metal nanoparticle functionalization. Nano Energy, 88. 106241. ISSN 2211-2855

Faulkner, C and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) Predicting the Membrane Permeability of Fentanyl and Its Analogues by Molecular Dynamics Simulations. Journal of Physical Chemistry B (Soft Condensed Matter and Biophysical Chemistry), 125 (30). pp. 8443-8449. ISSN 1520-5207

Hernandez-Tamargo, C, Silverwood, IP, O'Malley, AJ et al. (1 more author) (2021) Quasielastic Neutron Scattering and Molecular Dynamics Simulation Study on the Molecular Behaviour of Catechol in Zeolite Beta. Topics in Catalysis, 64 (9-12). pp. 707-721. ISSN 1022-5528

Tayar Galante, M, Živković, A, Alvim, JC et al. (11 more authors) (2021) Arc Synthesis, Crystal Structure, and Photoelectrochemistry of Copper(I) Tungstate. ACS Applied Materials and Interfaces, 13 (28). pp. 32865-32875. ISSN 1944-8244

Lupan, O, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Ababii, N et al. (13 more authors) (2021) TiO2/Cu2O/CuO Multi-Nanolayers as Sensors for H2 and Volatile Organic Compounds: An Experimental and Theoretical Investigation. ACS Applied Materials and Interfaces, 13 (27). pp. 32363-32380. ISSN 1944-8244

Armstrong, K, Barbarino, S, Cao, XE et al. (36 more authors) (2021) Thermal catalytic conversion: General discussion. Faraday Discussions, 230. pp. 124-151. ISSN 1359-6640

Quesne, MG, Catlow, CRA and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) How bulk and surface properties of Ti₄SiC₃, V₄SiC₃, Nb₄SiC³ and Zr₄SiC₃ tune reactivity: A computational study. Faraday Discussions, 230. pp. 87-99. ISSN 1359-6640

Farkaš, B, Terranova, U and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) The mechanism underlying the functionalisation of cobalt nanoparticles by carboxylic acids: a first-principles computational study. Journal of Materials Chemistry B, 9 (24). pp. 4915-4928. ISSN 2050-750X

Farkas, B and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) Effect of coverage on the magnetic properties of -COOH, -SH, and -NH2 ligand-protected cobalt nanoparticles. Nanoscale. ISSN 2040-3364

Santos-Carballal, D orcid.org/0000-0002-3199-9588, Cadi-Essadek, A and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) Catalytic Conversion of CO and H2 into Hydrocarbons on the Cobalt Co(111) Surface: Implications for the Fischer–Tropsch Process. Journal of Physical Chemistry C, 125 (22). pp. 11891-11903. ISSN 1932-7447

Greer, AJ, Taylor, SFR, Daly, H et al. (5 more authors) (2021) Combined Experimental and Theoretical Study of the Competitive Absorption of CO2 and NO2 by a Superbase Ionic Liquid. ACS Sustainable Chemistry and Engineering, 9 (22). pp. 7578-7586. ISSN 2168-0485

Nash, A, Young Noh, S, Birch, HL et al. (1 more author) (2021) Lysine–arginine advanced glycation end‐product cross‐links and the effect on collagen structure: A molecular dynamics study. Proteins: Structure, Function, and Bioinformatics, 89 (5). pp. 521-530. ISSN 0887-3585

Konadu, D, Kwawu, CR, Tia, R et al. (2 more authors) (2021) Mechanism of Guaiacol Hydrodeoxygenation on Cu (111): Insights from Density Functional Theory Studies. Catalysts, 11 (4). 523. ISSN 2073-4344

Koskamp, JA, Ruiz Hernandez, SE, De Leeuw, NH orcid.org/0000-0002-8271-0545 et al. (1 more author) (2021) First Steps towards Understanding the Non-Linear Impact of Mg on Calcite Solubility: A Molecular Dynamics Study. Minerals, 11 (4). 407. ISSN 2075-163X

Zivković, A, Somers, M, Camprubi, E et al. (3 more authors) (2021) Changes in CO2 Adsorption Affinity Related to Ni Doping in FeS Surfaces: A DFT-D3 Study. MDPI Catalysts, 11 (4). 486. ISSN 2073-4344

Liang, X, Lin, X, Wei, G et al. (6 more authors) (2021) Competitive adsorption geometries for the arsenate As(V) and phosphate P(V) oxyanions on magnetite surfaces: Experiments and theory. American Mineralogist: International Journal of Earth & Planetary Materials Research, 106 (3). pp. 374-388. ISSN 0003-004X

Mitchell, CE, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Beale, AM et al. (4 more authors) (2021) The role of surface oxidation and Fe-Ni synergy in Fe-Ni-S catalysts for CO2 hydrogenation. Faraday Discussions. ISSN 1359-6640

Dzade, NY and De Leeuw, NH orcid.org/0000-0002-8271-0545 (2021) Activating the FeS (001) Surface for CO₂ Adsorption and Reduction through the Formation of Sulfur Vacancies: A DFT-D3 Study. Catalysts, 11 (1). 127. ISSN 2073-4344

Nyepetsi, M, Mbaiwa, F, Oyetunji, OA et al. (2 more authors) (2021) The Carbonate-Catalysed Transesterification of Sunflower Oil for Biodiesel Production: In Situ Monitoring and Density Functional Theory Calculations. South African Journal of Chemistry, 74. pp. 42-49. ISSN 0379-4350

Malatji, KT, Santos-Carballal, D orcid.org/0000-0002-3199-9588, Terranova, U et al. (2 more authors) (2021) Controlling the Lithium Intercalation Voltage in the Li(Mn1-xNix)₂O₄ Spinel via Tuning of the Ni Concentration: a Density Functional Theory Study. South African Journal of Chemistry, 74. pp. 3-7. ISSN 0379-4350

Mitchell, C, Terranova, U, Beale, AM et al. (4 more authors) (2020) Surface Oxidized Fe-S catalyst for the Liquid Phase Hydrogenation of CO2. Catalysis Science and Technology. ISSN 2044-4761

Botchway, CH, Tia, R, Adei, E et al. (4 more authors) (2020) Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI. Catalysts, 10 (11). 1342. ISSN 2073-4344

Oropeza, FE, Dzade, NY, Pons-Martí, A et al. (5 more authors) (2020) Electronic Structure and Interface Energetics of CuBi2O4 Photoelectrodes. The Journal of Physical Chemistry C, 124 (41). pp. 22416-22425. ISSN 1932-7447

Selvam, E, Parsapur, RK, Hernandez-Tamargo, CE et al. (2 more authors) (2020) Nanostructured zeolite with brain-coral morphology and tailored acidity: A self-organized hierarchical porous material with MFI topology. CrystEngComm, 22 (38). pp. 6275-6286. ISSN 1466-8033

Wu, L, Dzade, NY, Chen, N et al. (9 more authors) (2020) Cu Electrodeposition on Nanostructured MoS2 and WS2 and Implications for HER Active Site Determination. Journal of Electrochemical Society, 167. 116517. ISSN 0013-4651

Islam, H-U, Roffey, A, Hollingsworth, N et al. (4 more authors) (2020) Understanding the role of zinc dithiocarbamate complexes as single source precursors to ZnS nanomaterials. Nanoscale Advances, 2 (2). pp. 798-807. ISSN 2516-0230

Koskamp, JA, Ruiz-Hernandez, SE, Di Tommaso, D et al. (3 more authors) (2019) Reconsidering Calcium Dehydration as the Rate-Determining Step in Calcium Mineral Growth. The Journal of Physical Chemistry C, 123 (44). pp. 26895-26903. ISSN 1932-7447

Wu, L, Longo, A, Dzade, NY et al. (6 more authors) (2019) The Origin of High Activity of Amorphous MoS2 in the Hydrogen Evolution Reaction. ChemSusChem, 12 (19). pp. 4383-4389. ISSN 1864-5631

Wu, L, van Hoof, AJF, Dzade, NY et al. (6 more authors) (2019) Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering. Physical Chemistry Chemical Physics, 21 (11). pp. 6071-6079. ISSN 1463-9076

Ahmed, T, Nash, A, Clark, KEN et al. (7 more authors) (2017) Combining nano-physical and computational investigations to understand the nature of “aging” in dermal collagen. International Journal of Nanomedicine, 12. pp. 3303-3314. ISSN 1176-9114

Di Tommaso, D, Prakash, M, Lemaire, T et al. (3 more authors) (2017) 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. Crystals, 7 (2). 57. ISSN 2073-4352