Browse by All Cardiff Authors

Sejie, Fortunate P., Oyetunji, Olayinka A., Makhubela, Banothile C. E., Darkwa, James and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2024. Evaluation of cobalt, nickel, and palladium complexes as catalysts for the hydrogenation and improvement of oxidative stability of biodiesel. Catalysts 14 (9) , 653. 10.3390/catal14090653

Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, Adei, Evans, Amakali, Theopolina, Botchway, Cecil H., Daniel, Likius S., Darkwa, James, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Mbaiwa, Foster, Mensah, Mary, Nyepetsi, Maipelo, Makhubela, Banothile, Mitchell, Claire E., Olaoye, Oluwasegun Emmanuel, Oyetunji, Olayinka A., Sankar, Meenakshisundaram ORCID: https://orcid.org/0000-0002-7105-0203, Sejie, Fortunate P., Sheehama, Jacobina, Tia, Richard, Uahengo, Veikko, Živković, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2024. Chem4Energy: a consortium of the Royal Society Africa Capacity-Building Initiative. Interface Focus 14 (4) , 20240001. 10.1098/rsfs.2024.0001

Boghrabad, Mohammad Mohammadizadeh, Kowsari, Elaheh, Ramakrishna, Seeram, Tafreshi, Saeedeh Sarabadani, Gholambargani, Mahsa, Chirani, Mahboobeh Rafieepoor, Orangi, Shiva, Gheibi, Mohammad, Abdouss, Majid, Chinnappan, Amutha and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1016/j.jallcom.2023.169241

Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Michaelides, Angelos and Woodley, Scott M. 2023. Supercomputing modelling of advanced materials: preface. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 381 (2250) , 20220252. 10.1098/rsta.2022.0252

Mensah, Mary, Tia, Richard, Adei, Evans and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.3390/catal13040757

Mohan, Talla V.R., Nallagangula, Madhu, Kala, Krishnan, Hernandez-Tamargo, Carlos E., De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Namitharan, Kayambu, Bhat, Venugopal T., Sasidharan, Manickam and Selvam, Parasuraman 2023. Pyridinic-nitrogen on ordered mesoporous carbon: A versatile NAD(P)H mimic for borrowing-hydrogen reactions. Journal of Catalysis 419 , pp. 80-98. 10.1016/j.jcat.2023.02.005

Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2023. A DFT study of Ruthenium fcc nano-dots: size-dependent induced magnetic moments. Nanomaterials 13 (6) , 1118. 10.3390/nano13061118

Konadu, Destiny, Kwawu, Caroline R., Menkah, Elliot S., Tia, Richard, Adei, Evans and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2023. The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies. Physical Chemistry Chemical Physics 25 (8) , pp. 6247-6252. 10.1039/D2CP04352A

Sejie, Fortunate P., Oyetunji, Olayinka A., Darkwa, James, Beas, Isaac N., Makhubela, Banothile C. E., Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2023. 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 Fe 3 O 4 support as pre-catalysts: an experimental and in silico approach. Molecules 28 (2) , 659. 10.3390/molecules28020659

Valizadeh, Solmaz, Naji, Leila, Karimi, Mohammad, Sarabadani Tafreshi, Saeedeh, Heijman, Bas and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2022. Experimental and density functional theory studies of laminar double-oxidized graphene oxide nanofiltration membranes. Chemical Engineering Research and Design 188 , pp. 590-606. 10.1016/j.cherd.2022.10.006

Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186 and De Leeuw, Nora H. ORCID: https://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. 10.3390/catal12101287

Dashti Najafi, Mohammad, Kowsari, Elaheh, Neekzad, Nariman, Ramakrishna, Seeram, Sarabadani Tafreshi, Saeedeh, Chinnappan, Amutha, Reza Naderi, Hamid and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1016/j.molliq.2022.120008

Aliakbari, Raouf, Kowsari, Elaheh, Naderi, Hamid Reza, Tafreshi, Saeedeh Sarabadani, Ramakrishna, Seeram, Chinnappan, Amutha and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1016/j.est.2022.104635

Esmaili, Hamed, Kowsari, Elaheh, Sarabadani Tafreshi, Saeedeh, Ramakrishna, Seeram, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Abdouss, Majid 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. 10.1016/j.molliq.2022.118960

Farkas, Barbara and de Leeuw, Nora H. ORCID: https://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. 10.1039/D2CP00648K

Amakali, Theopolina, Živković, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Warwick, Michael E. A., Jones, Daniel R., Dunnill, Charles W., Daniel, Likius S., Uahengo, Veikko, Mitchell, Claire E., Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2022. Photocatalytic degradation of rhodamine B dye and hydrogen evolution by hydrothermally synthesized NaBH4-spiked ZnS nanostructures. Frontiers in Chemistry 10 , 835832. 10.3389/fchem.2022.835832

Nyepetsi, Maipelo, Mbaiwa, Foster, Oyetunji, Olayinka A. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2022. Understanding the interactions between triolein and cosolvent binary mixtures using molecular dynamics simulations. ACS Omega 7 (12) , 10212–10224. 10.1021/acsomega.1c06762

Silveri, Fabrizio, Quesne, Matthew G., Viñes, Francesc, Illas, Francesc, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2022. Catalytic reduction of carbon dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a computational study. Journal of Physical Chemistry C 126 (11) , 5138–5150. 10.1021/acs.jpcc.1c10180

Sarabadani Tafreshi, Saeedeh, Ranjbar, Mahkameh, Taghizade, Narges, Panahi, S. F. K. S., Jamaati, Maryam and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2022. A first-principles study of CO2 hydrogenation on a Niobium-Terminated NbC (111) surface. ChemPhysChem 23 (6) , e202100781. 10.1002/cphc.202100781

Farkas, Barbara, Živković, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Uahengo, Veikko, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1021/acsaem.1c03804

Mensah, Mary, Tia, Richard, Adei, Evans and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2022. A DFT mechanistic study on base-catalyzed cleavage of the β-o-4 ether linkage in lignin: implications for selective lignin depolymerization. Frontiers in Chemistry 10 , 793759. 10.3389/fchem.2022.793759

Dashti Najafi, Mohammad, Kowsari, Elaheh, Reza Naderi, Hamid, Sarabadani Tafreshi, Saeedeh, Chinnappan, Amutha, Ramakrishna, Seeram, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Ehsani, Ali 2022. High-performance symmetric supercapacitor based on new functionalized graphene oxide composites with pyrimidine nucleotide and nucleoside. Journal of Molecular Liquids 348 , 118381. 10.1016/j.molliq.2021.118381

Rondiya, Sachin R., Jadhav, Yogesh A., Živković, Aleksandar, Jathar, Sagar B., Rahane, Ganesh K., Cross, Russell W., Rokade, Avinash V., Devan, Rupesh S., Kolekar, Sadhu, Hoye, Robert L.Z., Ghosh, Hirendra N., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Jadkar, Sandesh R. and Dzadezade, Nelson 2022. Solution-processed Cd-substituted CZTS nanocrystals for sensitized liquid junction solar cells. Journal of Alloys and Compounds 890 , 161575. 10.1016/j.jallcom.2021.161575

Faulkner, Christopher and de Leeuw, Nora H. ORCID: https://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. 10.1080/07391102.2020.1814415

Nyepetsi, M., Mbaiwa, F., Oyetunji, O.A., Dzade, N.Y. ORCID: https://orcid.org/0000-0001-7733-9473 and De Leeuw, N.H. ORCID: https://orcid.org/0000-0002-8271-0545 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 (se1) , pp. 42-49.

Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and van Sittert, Cornelia 2021. Competitive adsorption of H2O and SO2 on catalytic platinum surfaces: a density functional theory study. South African Journal of Chemistry 74 (1) , pp. 57-68. 10.17159/0379-4350/2020/v74a00

Botchway, Cecil H., Tia, Richard, Evans, Adei, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2021. H-FER-Catalysed conversion of methanol to ethanol and dimethyl ether: a first-principles DFT study. South African Journal of Chemistry 71 (1) , pp. 30-35. 10520/ejc-chem-v74-nse1-a6

Živković, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Sheehama, Jacobina, Warwick, Michael E. A., Jones, Daniel R., Mitchel, Claire, Likius, Daniel, Uahengo, Veikko, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Meenakshisundaram, Sankar ORCID: https://orcid.org/0000-0002-7105-0203, Dunnill, Charles W. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2021. Structural and electronic properties of Cu4O3 (paramelaconite): the role of native impurities. Pure and Applied Chemistry 93 (10) , pp. 1229-1244. 10.1515/pac-2021-0114

Faulkner, Christopher and de Leeuw, Nora H. ORCID: https://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. 10.1021/acs.jpcb.1c05438

Mitchell, Claire, Santos-Carballal, David, Beale, Andrew Michael, Jones, Wilm, Morgan, David John ORCID: https://orcid.org/0000-0002-6571-5731, Meenakshisundaram, Sankar ORCID: https://orcid.org/0000-0002-7105-0203 and De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 2021. The role of surface oxidation and Fe-Ni synergy in Fe-Ni-S catalysts for CO2 hydrogenation. Faraday Discussions 230 , pp. 30-51. 10.1039/D0FD00137F

Quesne, Matthew, Catlow, C. Richard A. and De Leeuw, Nora Henriette ORCID: https://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. 10.1039/D1FD00004G

Farkaš, Barbara, Terranova, Umberto and de Leeuw, Nora H. ORCID: https://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: Materials for biology and medicine 9 (24) , pp. 4915-4928. 10.1039/D0TB02928A

Farkas, Barbara and de Leeuw, Nora H. ORCID: https://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. 10.3390/ma14133611

Farkas, Barbara and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2021. Effect of coverage on the magnetic properties of -COOH, -SH, and -NH2 ligand-protected cobalt nanoparticles. Nanoscale 13 (27) , pp. 11844-11855. 10.1039/D1NR01081F

Greer, Adam J., Taylor, S. F. Rebecca, Daly, Helen, Quesne, Matthew G., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541, Jacquemin, Johan and Hardacre, Christopher 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) , 7578–7586. 10.1021/acssuschemeng.1c01451

Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H. ORCID: https://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. 10.1063/5.0043501

Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan, Alberto and De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 2021. CO2 reduction to acetic acid on the greigite Fe3S4{111} surface. Faraday Discussions 229 , pp. 35-49. 10.1039/C9FD00141G

Pei, Guang X., Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Zhang, Yue, Hofmann, Jan P., De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Weckhuysen, Bert M. 2021. Identification of photoexcited electron relaxation in a cobalt phosphide modified carbon nitride photocatalyst. Chemphotochem 5 (4) , pp. 330-334. 10.1002/cptc.202000259

Hernandez-Tamargo, Carlos, Kwakye-Awuah, Bright, O'Malley, Alexander J. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2021. Mercury exchange in zeolites Na-A and Na-Y studied by classical molecular dynamics simulations and ion exchange experiments. Microporous and Mesoporous Materials 315 , 110903. 10.1016/j.micromeso.2021.110903

Mitchell, Claire E., Terranova, Umberto, Beale, Andrew M., Jones, Wilm, Morgan, David J. ORCID: https://orcid.org/0000-0002-6571-5731, Meenakshisundaram, Sankar ORCID: https://orcid.org/0000-0002-7105-0203 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2021. A surface oxidised Fe-S catalyst for the liquid phase hydrogenation of CO2. Catalysis Science & Technology 11 , pp. 779-784. 10.1039/D0CY01779E

Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora H. ORCID: https://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. 10.3390/catal11010127

Parker, Qamreen, Bell, Robert G. and de Leeuw, Nora H. ORCID: https://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. 10.1080/08927022.2019.1651931

Abdpour, Soheil, Kowsari, Elaheh, Bazri, Behrouz, Moghaddam, Mohammad Reza Alavi, Tafreshi, Saeedeh Sarabadani, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Simon, Ilka, Schmolke, Laura, Dietrich, Dennis, Ramakrishna, Seeram and Janiak, Christoph 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. 10.1016/j.molliq.2020.114341

Botchway, Cecil H., Tia, Richard, Adei, Evans, O'Malley, Alexander J., Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Hernandez-Tamargo, Carlos and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Influence of topology and brønsted acid site presence on methanol diffusion in zeolites beta and MFI. Catalysts 10 (11) , 1342. 10.3390/catal10111342

Ruiz Hernandez, Sergio E. ORCID: https://orcid.org/0000-0003-3149-7331, Ainsworth, Richard I. and de Leeuw, Nora H. ORCID: https://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. 10.1016/j.jnoncrysol.2020.120332

Oropeza, Freddy E., Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Pons-Martí, Amalia, Yang, Zhenni, Zhang, Kelvin H. L., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Hensen, Emiel J. M. and Hofmann, Jan P. 2020. Electronic structure and interface energetics of CuBi2O4 photoelectrodes. Journal of Physical Chemistry C 124 (41) , pp. 22416-22425. 10.1021/acs.jpcc.0c08455

Selvam, Esun, Parsapur, Rajesh, Hernandez-Tamargo, Carlos, de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Selvam, Parasuraman 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. 10.1039/d0ce00989j

Vahl, Alexander, Lupan, Oleg, Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Postica, Vasile, Hansen, Sandra, Cavers, Heather, Wolff, Niklas, Terasa, Maik-Ivo, Hoppe, Mathias, Cadi-Essadek, Abdelaziz, Dankwort, Torben, Kienle, Lorenz, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Adelung, Rainer and Faupel, Franz 2020. 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. Journal of Materials Chemistry A 8 (32) , pp. 16246-16264. 10.1039/D0TA03224G

Farkaš, Barbara, Perry, Christopher B., Jones, Glenn and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Adsorbate-induced segregation of cobalt from PtCo nanoparticles: modeling Au doping and core AuCo alloying for the improvement of fuel cell cathode catalysts. Journal of Physical Chemistry C 124 (33) , pp. 18321-18334. 10.1021/acs.jpcc.0c04460

Živković, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203 and de Leeuw, Nora H. ORCID: https://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. 10.1103/PhysRevMaterials.4.074606

Faulkner, Christopher, Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Plant, David F. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Atomistic molecular dynamics simulations of propofol and fentanyl in phosphatidylcholine lipid bilayers. ACS Omega 5 (24) , pp. 14340-14353. 10.1021/acsomega.0c00813

Ungerer, Marietjie J. ORCID: https://orcid.org/0000-0002-9073-1186, Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Cadi-Essadek, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Interaction of SO2 with the platinum (001), (011), and (111) surfaces: a DFT study. Catalysts 10 (5) , 558. 10.3390/catal10050558

Terranova, Umberto, Viñes, Francesc, De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 and Illas, Francesc 2020. Mechanisms of carbon dioxide reduction on strontium titanate perovskites. Journal of Materials Chemistry A 8 , pp. 9392-9398. 10.1039/D0TA01502D

Farkaš, Barbara and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Towards a morphology of cobalt nanoparticles: size and strain effects. Nanotechnology 31 (19) , 195711. 10.1088/1361-6528/ab6fe0

Aparicio, Pablo A. ORCID: https://orcid.org/0000-0003-3719-7241 and De Leeuw, Nora H. ORCID: https://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. 10.1039/C9CP05559B

Ramogayana, Brian, Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Aparicio, Pablo A. ORCID: https://orcid.org/0000-0003-3719-7241, Quesne, Matthew G., Maenetja, Khomotso P., Ngoepe, Phuti E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Ethylene carbonate adsorption on the major surfaces of lithium manganese oxide Li1−xMn2O4 1 spinel (0.000 < x < 0.375): a DFT+U-D3 study. Physical Chemistry Chemical Physics 22 (12) , Phys. Chem. Chem. Phys., 2020,22, 6763-6771. 10.1039/C9CP05658K

Amakali, Theopolina, Daniel, Likius. S., Uahengo, Veikko, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Structural and optical properties of ZnO thin films prepared by molecular precursor and sol-gel methods. Crystals 10 (2) , -. 10.3390/cryst10020132

Islam, Husn-Ubayda, Roffey, Anna, Hollingsworth, Nathan, Bras, Wim, Sankar, Gopinathan, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Hogarth, Graeme 2020. Understanding the role of zinc dithiocarbamate complexes as single source precursors to ZnS nanomaterials. Nanoscale Advances 2 (2) , pp. 798-807. 10.1039/C9NA00665F

Farkas, Barbara, Terranova, Umberto and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2020. Binding modes of carboxylic acids on cobalt nanoparticles. Physical Chemistry Chemical Physics 22 (3) 10.1039/C9CP04485J

Olsson, Emilia, Cottom, Jonathon, Aparicio-Anglès, Xavier and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1039/C9CP04892H

Hernandez Tamargo, Carlos, O'Malley, Alexander, Silverwood, Ian P. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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 and Technology 9 (23) , pp. 6700-6713. 10.1039/C9CY01548E

Faulkner, Christopher, Plant, David F. and de Leeuw, Nora H. ORCID: https://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. 10.1021/acs.biochem.9b00881

Ungerer, Marietjie ORCID: https://orcid.org/0000-0002-9073-1186, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Cadi, Abdelaziz, van Sittert, Cornelia G. C. E. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Interaction of H2O with the platinum Pt (001), (011), and (111) surfaces: a density functional theory study with long-range dispersion corrections. Journal of Physical Chemistry C 123 (45) , pp. 27465-27476. 10.1021/acs.jpcc.9b06136

Zivkovic, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Tuning the electronic band gap of Cu2O via transition metal doping for improved photovoltaic applications. Physical Review Materials 3 (11) , 115202. 10.1103/PhysRevMaterials.3.115202

Koskamp, Janou A., Ruiz-Hernandez, Sergio E., Di Tommaso, Devis, Elena, Alin Marin, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Wolthers, Mariette 2019. Reconsidering calcium dehydration as the rate-determining step in calcium mineral growth. Journal of Physical Chemistry C 123 (44) , pp. 26895-26903. 10.1021/acs.jpcc.9b06403

Wu, Longfei, Longo, Alessandro, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Sharma, Akhil, Hendrix, Marco M. R. M., Bol, Ageeth A., De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Hensen, Emiel J. M. and Hofmann, Jan Philipp 2019. The origin of high activity of amorphous MoS2 in the hydrogen evolution reaction. ChemSusChem 12 (19) , pp. 4383-4389. 10.1002/cssc.201901811

Mehdipour, Hamid, Smith, Brendan A., Rezakhani, Ali T., Tafreshi, Saeedeh S., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Prezhdo, Oleg V., Moshfegh, Alireza Z. and Akimov, Alexey V. 2019. Dependence of electron transfer dynamics on the number of graphene layers in ?-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics. Physical Chemistry Chemical Physics 10.1039/C9CP04100A

Mitchell, Claire, Terranova, Umberto, AlShibane, Ihfaf, Morgan, David John ORCID: https://orcid.org/0000-0002-6571-5731, Davies, Thomas, He, Qian ORCID: https://orcid.org/0000-0003-4891-3581, Hargreaves, Justin, Meenakshisundaram, Sankar ORCID: https://orcid.org/0000-0002-7105-0203 and De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 2019. Liquid phase hydrogenation of CO2 to formate using palladium and ruthenium nanoparticles supported on molybdenum carbide. New Journal of Chemistry 43 , pp. 13985-13997. 10.1039/C9NJ02114K

Hogarth, Graeme, Hollingsworth, Nathan, Islam, Husn, Bras, Wim, De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545, Roffey, Anna and Sankar, Gopinathan 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. 10.1039/C9NA00262F

Farkas, Barbara, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Cadi Essadek, Abdelaziz and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. A DFT+U study of the oxidation of cobalt nanoparticles: Implications for biomedical applications. Materialia 7 , p. 100381. 10.1016/j.mtla.2019.100381

Postica, Vasile, Vahl, Alexander, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Dankwort, Torben, Kienle, Lorenz, Hoppe, Mathias, Essadek-Cadi, Abdelaziz, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Terasa, Maik-Ivo, Adelung, Rainer, Faupel, Franz and Lupan, Oleg 2019. Tuning ZnO sensors reactivity towards volatile organic compounds via Ag doping and nanoparticle functionalisation. ACS Applied Materials and Interfaces 11 (34) , pp. 31452-31466. 10.1021/acsami.9b07275

Gambu, Thobani G., Terranova, Umberto, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Petersen, Melissa A., Jones, Glenn, van Steen, Eric and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Thermal properties and segregation behavior of Pt Nanowires modified with Au, Ag, and Pd Atoms: a classical molecular dynamics study. Journal of Physical Chemistry C 123 (33) , -. 10.1021/acs.jpcc.9b02730

Tafreshi, Saeedeh Sarabadani, Moshfegh, Alireza Z.Xaker and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2019. Mechanism of photocatalytic reduction of CO2 by Ag3PO4(111)/g-C3N4 nanocomposite: A first principles study. Journal of Physical Chemistry C 123 (36) , pp. 22191-22201. 10.1021/acs.jpcc.9b04493

Wu, Longfei, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Yu, Miao, Mezari, Brahim, van Hoof, Arno J. F., Friedrich, Heiner, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Hensen, Emiel J. M. and Hofmann, Jan P. 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. 10.1021/acsenergylett.9b00945

Živković, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Farkas, Barbara, Uahengo, Veikko, De Leeuw, Nora H ORCID: https://orcid.org/0000-0002-8271-0545 and Dzade, Nelson Y ORCID: https://orcid.org/0000-0001-7733-9473 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) , -. 10.1088/1361-648X/ab111c

Menkah, Elliot S., Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Tia, Richard, Adei, Evans and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Hydrazine adsorption on perfect and defective fcc nickel (100), (110) and (111) surfaces: A dispersion corrected DFT-D2 study. Applied Surface Science 480 , pp. 1014-1024. 10.1016/j.apsusc.2019.02.128

Olsson, Emilia, Cottom, Jonathon, Aparicio-Anglès, Xavier and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1039/C9CP00995G

Quesne, Matthew G., Silveri, Fabrizio, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 2019. Advances in sustainable catalysis: a computational perspective. Frontiers in Chemistry 7 , 182. 10.3389/fchem.2019.00182

Pegg, James T., Shields, Ashley E., Storr, Mark T., Scanlon, David O. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Interaction of hydrogen with actinide dioxide (111) surfaces. Journal of Chemical Physics 150 (13) , 134701. 10.1063/1.5087577

Hernandez Tamargo, Carlos, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Tautomerization of phenol at the external lewis acid sites of scandium-, iron- and gallium-substituted zeolite MFI. Journal of Physical Chemistry C 123 (13) , 7604. 10.1021/acs.jpcc.8b02455

Silveri, Fabrizio, Quesne, Matthew G., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 2019. Hydrogen adsorption on transition metal carbides: a DFT study. Physical Chemistry Chemical Physics 21 (10) , pp. 5335-5343. 10.1039/C8CP05975F

Wu, Longfei, van Hoof, Arno J. F., Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Gao, Lu, Richard, Marie-Ingrid, Friedrich, Heiner, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Hensen, Emiel J. M. and Hofmann, Jan P. 2019. Enhancing the electrocatalytic activity of 2H-WS2 for hydrogen evolution via defect engineering. Physical Chemistry Chemical Physics 21 (11) , pp. 6071-6079. 10.1039/C9CP00722A

Živkovic, Aleksandar ORCID: https://orcid.org/0000-0003-1347-6203, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Density functional theory study explaining the underperformance of copper oxides as photovoltaic absorbers. Physical Review B 99 (3) , 035154. 10.1103/PhysRevB.99.035154

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://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 10.1039/C8CP06371K

Botha, Louise M., Santos-Carballal, David, Terranova, Umberto, Quesne, Matthew G., Ungerer, Marietjie J., van Sittert, Cornelia G. C. E. and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Mixing thermodynamics and electronic structure of the Pt1−xNix (0 ≤ x ≤ 1) bimetallic alloy. RSC Advances 9 (30) , pp. 16948-16954. 10.1039/C9RA02320H

Pegg, James T., Shields, Ashley E., Storr, Mark T., Wills, Andrew S., Scanlon, David O. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Magnetic structure of UO2 and NpO2 by first-principle methods. Physical Chemistry Chemical Physics 21 (2) , pp. 760-761. 10.1039/C8CP03581D

Pegg, James T., Shields, Ashley E., Storr, Mark T., Scanlon, David O. and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2019. Noncollinear relativistic DFT + U calculations of actinide dioxide surfaces. Journal of Physical Chemistry C 123 (1) , pp. 356-366. 10.1021/acs.jpcc.8b07823

Collier, Thomas A., Nash, Anthony, Birch, Helen L. and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1080/07391102.2018.1433553

Quesne, Matthew G., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C. Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 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) , p. 10750. 10.1039/C9CP00924H

Postica, Vasile, Vahl, Alexander, Strobel, Julian, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Lupan, Oleg, Cadi-Essadek, Abdelaziz, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Schütt, Fabian, Polonskyi, Oleksandr, Strunskus, Thomas, Baum, Martina, Kienle, Lorenz, Adelung, Rainer and Faupel, Franz 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. 10.1039/C8TA08985J

Aparicio Sanchez, Pablo ORCID: https://orcid.org/0000-0003-3719-7241, Dawson, James A., Islam, M. Saiful and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. A Computational study of NaVOPO4 polymorphs as cathode materials for Na-Ion batteries: Diffusion, electronic properties and cation doping behavior. Journal of Physical Chemistry C 122 (45) , pp. 25829-25836. 10.1021/acs.jpcc.8b07797

Mehdipour, Hamid, Akimov, Alexey V., Jankowska, Joanna, Rezakhanai, Ali T., Tafreshi, Saeedeh S., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Moshfegh, Alireza Z. and Prezhdo, Oleg V. 2018. Persistent quantum coherence and strong coupling enable fast electron transfer across the CdS/TiO2 interface: a time-domain ab initio simulation. Journal of Physical Chemistry C 122 (44) , pp. 25606-25616. 10.1021/acs.jpcc.8b06425

Aniagyei, Albert, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Tia, Richard, Adei, Evans, Catlow, C. R. A. ORCID: https://orcid.org/0000-0002-1341-1541 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics 20 (45) , p. 28685. 10.1039/C8CP02137F

Richards, Lisa A., Nash, Anthony, Phipps, Maximillian Joshua Sebastian and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2018. A molecular dynamics study of plasticiser migration in nitrocellulose binders. New Journal of Chemistry 42 (21) , pp. 17420-17428. 10.1039/C8NJ03464H

Essadek, Abdelaziz Cadi, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Aparicio-Anglès, Xavier and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. CO2 and H2 adsorption and reaction at Nin/YSZ(111) interfaces: a density functional theory study. Journal of Physical Chemistry C 122 (34) , pp. 19463-19472. 10.1021/acs.jpcc.8b03488

Pegg, James Thomas, Shields, Ashley, Storr, Mark, Wills, Andrew S., Scanlon, David O and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2018. Hidden magnetic order in plutonium dioxide nuclear fuel. Physical Chemistry Chemical Physics 20 (32) , pp. 20943-20951. 10.1039/C8CP03583K

Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Posada-Pérez, Sergio, Terranova, Umberto, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Illas, Francesc and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2018. CO2 interaction with violarite (FeNi2S4) surfaces: a dispersion-corrected DFT study. Physical Chemistry Chemical Physics 20 (31) , pp. 20439-20446. 10.1039/C8CP03430C

Arrigo, Rosa, Badmus, Kassim, Baletto, Francesca, Boeije, Maurits, Brinkert, Katharina, Bugaev, Aram, Bukhtiyarov, Valerii, Carosso, Michele, Catlow, C Richard ORCID: https://orcid.org/0000-0002-1341-1541, Chutia, Arunabhiram, Davies, Philip ORCID: https://orcid.org/0000-0003-4394-766X, de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Hargreaves, Justin, Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560, Johnston, Roy, Lamberti, Carlo, Marbaix, Julien, Miranda, Caetano Rodrigues, Odarchenko, Yaroslav, Richards, Nia, Russell, Andrea, Selvam, Parasuraman, Sermon, Paul, Shah, Parag, Shevlin, Stephen, Shozi, Mzamo, Skylaris, Chris-Kriton, Soulantica, Katerina, Torrente-Murciano, Laura, Trunschke, Annette, van Santen, Rutger, Verga, Lucas Garcia, Whiston, Keith and Willock, David ORCID: https://orcid.org/0000-0002-8893-1090 2018. Theory as a driving force to understand reactions on nanoparticles: general discussion. Faraday Discussions 208 , pp. 147-185. 10.1039/C8FD90013B

Matamoros-Veloza, Adriana, Cespedes, Oscar, Johnson, Benjamin R. G., Stawski, Tomasz M., Terranova, Umberto, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Benning, Liane G. 2018. A highly reactive precursor in the iron sulfide system. Nature Communications 9 (1) , 3125. 10.1038/s41467-018-05493-x

Cadi-Essadek, Abdelaziz, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://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. 10.1039/C7FD00217C

Zakaria, Siti N. A., Hollingsworth, Nathan, Islam, Husn, Roffey, Anna, Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Bras, Wim, Sankar, Gopinathan, Hogarth, Graeme, Holt, Katherine B. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2018. Insight into nature of iron sulfide surfaces during the electrochemical hydrogen evolution and CO2 reduction reactions. ACS Applied Materials and Interfaces 10 (38) , pp. 32078-32085. 10.1021/acsami.8b08612

Terranova, Umberto, Mitchell, Claire, Meenakshisundaram, Sankar ORCID: https://orcid.org/0000-0002-7105-0203, Morgan, David John ORCID: https://orcid.org/0000-0002-6571-5731 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. Initial oxygen incorporation in the prismatic surfaces of troilite FeS. Journal of Physical Chemistry C 122 (24) , pp. 12810-12818. 10.1021/acs.jpcc.8b02774

Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora H. ORCID: https://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 and Impacts 20 (6) , pp. 977-987. 10.1039/C7EM00608J

Quesne, Matthew, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Catlow, C Richard A ORCID: https://orcid.org/0000-0002-1341-1541 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20 , pp. 6905-6916. 10.1039/C7CP06336A

Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Ngoepe, Phuti E. and De Leeuw, Nora H. ORCID: https://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. 10.1103/PhysRevB.97.085126

Mancardi, Giulia, Hernandez Tamargo, Carlos, Terranova, Umberto and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1021/acs.langmuir.8b00984

Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. Reactivity of CO2 on 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. 10.1098/rsta.2017.0065

Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2018. Adsorption and desulfurization mechanism of thiophene on layered FeS (001), (011) and (111) surfaces: A DFT-D2 study. Journal of Physical Chemistry C 122 (1) , pp. 359-370. 10.1021/acs.jpcc.7b08711

Nash, Anthony, Collier, Thomas, Birch, Helen L. and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2018. ForceGen: atomic covalent bond value derivation for Gromacs. Journal of Molecular Modeling 24 (1) , 5. 10.1007/s00894-017-3530-6

Collier, T.A., Nash, A., Birch, H.L. and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1016/j.jbiomech.2017.11.021

Richards, Lisa A., Nash, Anthony, Willetts, Andrew, Entwistle, Chris and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1039/C7RA12254C

Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora H. ORCID: https://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. 10.1039/C7CP04413E

Prakash, Muthuramalingam, Lemaire, Thibault, Di Tommaso, Devis, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545, Lewerenz, Marius, Caruel, Matthieu and Naili, Salah 2017. Transport properties of water molecules confined between hydroxyapaptite surfaces: A Molecular dynamics simulation approach. Applied Surface Science 418 (A) , pp. 296-301. 10.1016/j.apsusc.2017.02.029

Pegg, James T., Aparicio-Anglès, Xavier, Storr, Mark and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2017. DFT+U study of the structures and properties of the actinide dioxides. Journal of Nuclear Materials 492 , pp. 269-278. 10.1016/j.jnucmat.2017.05.025

Hernandez-Tamargo, Carlos E., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Ngoepe, Phuti E. and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2017. Periodic modeling of zeolite Ti-LTA. Journal of Chemical Physics 147 (7) , 074701. 10.1063/1.4998296

Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Catlow, Charles Richard A. ORCID: https://orcid.org/0000-0002-1341-1541 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1039/C7CP03466K

Terranova, Umberto and De Leeuw, Nora H. ORCID: https://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. 10.1016/j.jpcs.2017.07.033

Christie, J. K. and De Leeuw, Nora ORCID: https://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. 10.1007/s10853-017-1155-x

Christie, Jamieson K., Ainsworth, Richard I, Ruiz Hernandez, Sergio Ernesto ORCID: https://orcid.org/0000-0003-3149-7331 and De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 2017. Structures and properties of phosphate-based bioactive glasses from computer simulation: a review. Journal of Materials Chemistry B 5 (27) , pp. 5297-5306. 10.1039/C7TB01236E

Mancardi, Giulia, Hernandez Tamargo, Carlos Ernesto, Di Tommaso, Devis and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2017. Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study. Journal of Materials Chemistry B 10.1039/C7TB01199G

Prakash, Muthuramalingam, Lemaire, Thibault, Caruel, Matthieu, Lewerenz, Marius, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Di Tommaso, Devis and Naili, Salah 2017. Anisotropic diffusion of water molecules in hydroxyapatite nanopores. Physics and Chemistry of Minerals 44 (7) , pp. 509-519. 10.1007/s00269-017-0878-1

Aparicio-Anglès, Xavier and De Leeuw, Nora H. ORCID: https://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. 10.1111/jace.14858

Reguera, Leslie, López, Noeldris L., Rodríguez-Hernández, Joelis, González, Marlene, Hernandez-Tamargo, Carlos E., Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Reguera, Edilso 2017. Synthesis, crystal structures, and properties of Zeolite-Like T3 (H3 O)2 [M(CN)6 ]2 ·u H2 O (T = Co, Zn; M = Ru, Os). European Journal of Inorganic Chemistry 2017 (23) , pp. 2980-2989. 10.1002/ejic.201700278

Olsson, Emilia, Aparicio-Anglès, Xavier and De Leeuw, Nora ORCID: https://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. 10.1039/C7CP01555K

Lupan, Oleg, Postica, Vasile, Gröttrup, Jorit, Mishra, Abhishek K., De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Adelung, Rainer 2017. Enhanced UV and ethanol vapour sensing of a single 3-D ZnO tetrapod alloyed with Fe2O3 nanoparticles. Sensors and Actuators B: Chemical 245 , pp. 448-461. 10.1016/j.snb.2017.01.107

Hernandez-Tamargo, Carlos E, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://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. 10.1016/j.mcat.2016.12.020

Niemantsverdriet, Hans, van Helden, Pieter, Hensen, Emiel, Lennon, David, Holt, Katherine, Hutchings, Graham ORCID: https://orcid.org/0000-0001-8885-1560, Bowker, Michael ORCID: https://orcid.org/0000-0001-5075-1089, Catlow, Richard, Shozi, Mzamo, Jewell, Linda, Claeys, Michael, Hayward, James, Coville, Neil, Fischer, Nico, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Redekop, Evjeniy, Gambu, Thobani, Deeplal, Letisha, Mkhwanazi, Thabiso Perfect Oscar, Weststrate, Kees-Jan, Bahnemann, Detlef, Neurock, Matthew, Schulz, Hans, Ma, Ding, Kondrat, Simon, Collier, Paul, Gupta, Abhishek Kumar, Corma, Avelino, Akomeah, Paul, Iglesia, Enrique, van Steen, Eric, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545, Wolf, Moritz and van Heerden, Tracey 2017. Catalysis for fuels: general discussion. Faraday Discussions 197 , pp. 165-205. 10.1039/C7FD90010D

Ahmed, Tarek, Nash, Anthony, Clark, Kristina, Ghibaudo, Marion, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545, Potter, Anne, Stratton, Richard, Birch, Helen, Enea Casse, Ramona and Bozec, Laurent 2017. Combining nano-physical and computational investigations to understand the nature of “aging” in dermal collagen. International Journal of Nanomedicine 2017 (12) , pp. 3303-3314. 10.2147/IJN.S121400

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://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 , pp. 12045-12055. 10.1039/C6CP07371A

Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y., Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2017. Effect of nickel monolayer deposition on the structural and electronic properties of the low miller indices of (bcc) iron: A DFT study. Applied Surface Science 400 , pp. 293-303. 10.1016/j.apsusc.2016.12.187

Cadi-Essadek, A., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://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. 10.1002/fuce.201600044

Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://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. 10.1021/acs.est.7b00107

Boateng, Isaac Wiafe, Tia, Richard, Adei, Evans, Dzade, Nelson Yaw, Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2017. A DFT+U investigation of hydrogen adsorption on the LaFeO3 (010) surface. Physical Chemistry Chemical Physics 2017 (10) , pp. 7399-7409. 10.1039/C6CP08698E

Di Tommaso, Devis, Prakash, Muthuramalingam, Lemaire, Thibault, Lewerenz, Marius, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Naili, Salah 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. 10.3390/cryst7020057

Postica, Vasile, Gröttrup, Jorit, Adelung, Rainer, Lupan, Oleg, Mishra, Abhishek Kumar, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545, Ababii, Nicolai, Carreira, José F. C., Rodrigues, Joana, Sedrine, Nebiha Ben, Correia, Maria Rosário, Monteiro, Teresa, Sontea, Victor and Mishra, Yogendra Kumar 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. 10.1002/adfm.201604676

Lupan, O., Postica, V, Gröttrup, J, Mishra, A K, de Leeuw, Nora H ORCID: https://orcid.org/0000-0002-8271-0545, Carreira, J F C, Rodrigues, J, Sedrine, N Ben, Correia, Maria R, Monteiro, Teresa, Cretu, V, Tiginyanu, I, Smazna, Daria, Mishra, Y K and Adelung, R 2017. Hybridization of zinc oxide tetrapods for selective gas sensing applications. ACS Applied Materials & Interfaces 9 (4) , pp. 4084-4099. 10.1021/acsami.6b11337

Tafreshi, Saeedeh S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2017. Micro-kinetic simulations of the catalytic decomposition of hydrazine on the Cu(111) surface. Faraday Discussions 197 , pp. 41-57. 10.1039/C6FD00186F

Nash, Anthony, Birch, Helen L. and de Leeuw, Nora ORCID: https://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. 10.1080/07391102.2016.1153521

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora Henriette ORCID: https://orcid.org/0000-0002-8271-0545 2017. Selective hydrogenation of CO on Fe3S4{111}: a computational study. Faraday Discussions 197 , pp. 325-336. 10.1039/C6FD00224B

Olsson, Emilia, Aparicio-Anglès, Xavier and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3. Journal of Chemical Physics 145 (22) , 224704. 10.1063/1.4971186

Wu, Longfei, Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Gao, Lu, Scanlon, David O., Öztürk, Zafer, Hollingsworth, Nathan, Weckhuysen, Bert M., Hensen, Emiel J. M., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Hofmann, Jan P. 2016. Enhanced photoresponse of FeS2 films: the role of marcasite-pyrite phase junctions. Advanced Materials 28 (43) , pp. 9602-9607. 10.1002/adma.201602222

Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331, Ainsworth, Richard I. and de Leeuw, Nora ORCID: https://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. 10.1016/j.jnoncrysol.2016.06.004

Collier, Thomas A., Nash, Anthony, Birch, Helen L. and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 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. 10.1016/j.bpc.2016.09.003

Mercy, Maxime, De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Bell, Robert G. 2016. Mechanisms of CO2 capture in ionic liquids: A computational perspective. Faraday Discussions 192 , pp. 479-492. 10.1039/C6FD00081A

Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. DFT-D2 Study of the Adsorption and Dissociation of Water on Clean and Oxygen-Covered {001} and {011} Surfaces of Mackinawite (FeS). Journal of Physical Chemistry C 120 (38) , pp. 21441-21450. 10.1021/acs.jpcc.6b06122

Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Surface and shape modification of mackinawite (FeS) nanocrystals by cysteine adsorption: a first-principles DFT-D2 study. Physical Chemistry Chemical Physics 18 (47) , pp. 32007-32020. 10.1039/C6CP05913A

Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Du, Zhimei, King, Helen E. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. A computational study of the interaction of organic surfactants with goethite α-FeO(OH) surfaces. RSC Advances 6 (94) , pp. 91893-91903. 10.1039/C6RA12377E

Bersani, Marco, Gupta, Kalyani, Mishra, Abhishek Kumar, Lanza, Roberto, Taylor, S. F. Rebecca, Islam, Husn-Ubayda, Hollingsworth, Nathan, Hardacre, Christopher, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Darr, Jawwad A. 2016. Combined EXAFS, XRD, DRIFTS, and DFT study of nano copper-based catalysts for CO2 Hydrogenation. ACS Catalysis 6 (9) , pp. 5823-5833. 10.1021/acscatal.6b01529

Mishra, Abhishek Kumar and de Leeuw, Nora H. ORCID: https://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. 10.1016/j.jcou.2016.02.008

Hernandez-Tamargo, Carlos E., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2016. DFT modeling of the adsorption of trimethylphosphine oxide at the internal and external surfaces of zeolite MFI. Journal of Physical Chemistry C 120 (34) , pp. 19097-19106. 10.1021/acs.jpcc.6b03448

Mishra, Abhishek Kumar, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces. Journal of Chemical Physics 145 (4) , 044709. 10.1063/1.4958804

Roldan Martinez, A. ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, N. H. ORCID: https://orcid.org/0000-0002-8271-0545 2016. Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Faraday Discussions 188 , pp. 161-180. 10.1039/C5FD00186B

Olsson, Emilia, Aparicio-Anglès, Xavier and De Leeuw, Nora ORCID: https://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. 10.1063/1.4954939

Cadi-Essadek, Abdelaziz, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora ORCID: https://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. 10.1016/j.susc.2016.06.008

Nash, Anthony, Saßmannshausen, Jörg, Bozec, Laurent, Birch, Helen L. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. 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. 10.1080/07391102.2016.1172026

Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). Journal of Chemical Physics 144 (17) , 174704. 10.1063/1.4947588

Shields, Ashley E., Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588 and de Leeuw, Nora ORCID: https://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. 10.1016/j.jnucmat.2016.02.009

Hernandez-Tamargo, Carlos E., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://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. 10.1016/j.jssc.2016.02.006

Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Catalytic water dissociation by greigite Fe3S4surfaces: density functional theory study. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472 (2188) , 20160080. 10.1098/rspa.2016.0080

Roffey, Anna, Hollingsworth, Nathan, Islam, Husn-Ubayda, Mercy, Maxime, Sankar, Gopinathan, Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541, Hogarth, Graeme and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors. Nanoscale 8 (21) , pp. 11067-11075. 10.1039/C6NR00053C

Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora ORCID: https://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. 10.1021/acs.jpcc.6b00216

Mancardi, Giulia, Terranova, Umberto and de Leeuw, Nora ORCID: https://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. 10.1021/acs.cgd.6b00327

Cretu, V., Postica, V., Mishra, A. K., Hoppe, M., Tiginyanu, I., Mishra, Y. K., Chow, L., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Adelung, R. and Lupan, O. 2016. Synthesis, characterization and DFT studies of zinc-doped copper oxide nanocrystals for gas sensing applications. Journal of Materials Chemistry A 4 (17) , pp. 6527-6539. 10.1039/C6TA01355D

Terranova, Umberto and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Structure and dynamics of water at the mackinawite (001) surface. Journal of Chemical Physics 144 (9) , 094706. 10.1063/1.4942755

Awuah, Joel B., Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473, Tia, Richard, Adei, Evans, Kwakye-Awuah, Bright, Catlow, Charles Richard ORCID: https://orcid.org/0000-0002-1341-1541 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. A density functional theory study of arsenic immobilization by the Al(iii)-modified zeolite clinoptilolite. Physical Chemistry Chemical Physics 18 (16) , pp. 11297-11305. 10.1039/C6CP00190D

Terranova, Umberto and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. A force field for mackinawite surface simulations in an aqueous environment. Theoretical Chemistry Accounts 135 (3) , 46. 10.1007/s00214-015-1782-8

Christie, J. K., Ainsworth, R. I. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2016. Investigating structural features which control the dissolution of bioactive phosphate glasses: Beyond the network connectivity. Journal of Non-Crystalline Solids 432 (Part A) , pp. 31-34. 10.1016/j.jnoncrysol.2015.01.016

Mishra, Abhishek Kumar, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2016. CuO surfaces and CO2 activation: a dispersion-corrected DFT plus U Study. Journal of Physical Chemistry C 120 (4) , pp. 2198-2214. 10.1021/acs.jpcc.5b10431

Aparicio-Angles, Xavier, Roldan, Alberto and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Gadolinium-vacancy clusters in the (111) surface of gadolinium-doped ceria: a density functional theory study. Chemistry of Materials 27 (23) , pp. 7910-7917. 10.1021/acs.chemmater.5b02861

Das, N. K. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. Density functional theory study of the effect of helium clusters on tritium-containing palladium lattices. Journal of Physics: Condensed Matter 27 (47) , 475002. 10.1088/0953-8984/27/47/475002

Collier, T. A., Nash, A, Birch, H. L. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. Preferential sites for intramolecular glucosepane cross-link formation in type I collagen: A thermodynamic study. Matrix Biology 48 , pp. 78-88. 10.1016/j.matbio.2015.06.001

Hollingsworth, N, Taylor, S .F. R., Galante, M. T., Jacquemin, J, Longo, C, Holt, K. B., de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Hardacre, C. 2015. Reduction of carbon dioxide to formate at low overpotential using a superbase ionic liquid. Angewandte Chemie -International Edition in English- 54 (47) , pp. 14164-14168. 10.1002/anie.201507629

Lemaire, T, Pham, T.T., Capiez-Lernout, E, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Naili, S 2015. Water in hydroxyapatite nanopores: Possible implications for interstitial bone fluid flow. Journal of Biomechanics 48 (12) , pp. 3066-3071. 10.1016/j.jbiomech.2015.07.025

Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Activation and dissociation of CO2 on the (001), (011), and (111) surfaces of mackinawite (FeS): a dispersion-corrected DFT study. Journal of Chemical Physics 143 (9) , 94703. 10.1063/1.4929470

Foroutan, Farzad, Walters, Nick J., Owens, Gareth J., Mordan, Nicola J., Kim, Hae-Won, de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 and Knowles, Jonathan C. 2015. 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). Biomedical Materials 10 (4) , 045025.

Foroutan, Farzad, Walters, Nick J., Owens, Gareth J, Mordan, Nicola J, Kim, Hae-Won, De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Knowles, Jonathan C 2015. 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). Biomedical Materials 10 (4) , 045025. 10.1088/1748-6041/10/4/045025

Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. Effect of chondroitin 4-sulfate on the growth and morphology of calcium oxalate monohydrate: A molecular dynamics study. Crystal Growth and Design 15 (9) , pp. 4438-4447. 10.1021/acs.cgd.5b00747

Shields, A.E., Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization. Aip Advances 5 (8) , 87118. 10.1063/1.4928438

Lemaire, T., Pham, T. T., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Naili, S. 2015. Bone water at the nanoscale: a molecular dynamics study. Computer methods in biomechanics and biomedical engineering 18 (S1) 10.1080/10255842.2015.1069586

Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331, Streeter, I. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. The effect of water on the binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: A molecular dynamics study. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 17 (34) , pp. 22377-22388. 10.1039/c5cp02630j

Tafreshi, S.S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu(111) surfaces. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 17 (33) , pp. 21533-21546. 10.1039/c5cp03204k

Hollingsworth, N., Taylor, S. F. R., Galante, M. T., Jacquemin, J., Longo, C., Holt, K.B., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Hardacre, C. 2015. CO2 capture and electrochemical conversion using superbasic [P66614][124Triz]. Faraday Discussions- Royal Society of Chemistry 183 , pp. 389-400. 10.1039/c5fd00091b

Tafreshi, S.S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Hydrazine network on Cu(111) surface: A Density Functional Theory approach. Surface Science 637-8 , pp. 140-148. 10.1016/j.susc.2015.04.001

Santos-Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. First-principles study of the inversion thermodynamics and electronic structure of FeM2X4 (thio)spinels (M = Cr, Mn, Co, Ni; X = O, S). Physical Review B 91 (19) , 195106. 10.1103/PhysRevB.91.195106

Roldan, A. ORCID: https://orcid.org/0000-0003-0353-9004, Hollingsworth, N., Roffey, A., Islam, H.-U., Goodall, J. B. M., Catlow, C. R. A. ORCID: https://orcid.org/0000-0002-1341-1541, Darr, J. A., Bras, W., Sankar, G., Holt, K. B., Hogarth, G. and de Leeuw, N. H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications 51 (35) , pp. 7501-7504. 10.1039/C5CC02078F

Pham, T. T., Lemaire, T., Capiez-Lernout, E., Lewerenz, M, To, Q- D., Christie, J. K., Di Tommaso, D., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Naili, S. 2015. Properties of water confined in hydroxyapatite nanopores as derived from molecular dynamics simulations. Theoretical Chemistry Accounts 134 (5) 10.1007/s00214-015-1653-3

Taylor, S. F. Rebecca, McCrellis, Corina, McStay, Claire, Jacquemin, Johan, Hardacre, Christopher, Mercy, Maxime, Bell, Robert G. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. CO2 capture in wet and dry superbase ionic liquids. Journal of Solution Chemistry 44 (3-4) , pp. 511-527. 10.1007/s10953-015-0319-z

Collier, T., Nash, A., Lopez-Clavijo, A. F., Bozec, L., Birch, H. L. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. The thermodynamic identification of glucosepane cross-linking in type I collagen - an all atom molecular dynamics study [Abstract]. International Journal of Experimental Pathology 96 (2) , A11-A12.

Nash, A., Lopez-Clavijo, A. F., Collier, T., Bozec, L., Birch, H. L. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. The thermodynamic characterisation of glucosepane cross-linking in the extra cellular matrix: a density functional theory study [Abstract]. International Journal of Experimental Pathology 96 (2) , A13-A13.

Foroutan, F., de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545, Martin, R. A., Palmer, G., Owens, G. J., Kim, H- W. and Knowles, J. C. 2015. 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). Journal of Sol-Gel Science and Technology 73 (2) , pp. 434-442. 10.1007/s10971-014-3555-6

Cadi-Essadek, A, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2015. Ni deposition on yttria-stabilized ZrO2(111) surfaces: A density functional theory study. Journal of Physical Chemistry C 119 (2) , pp. 6581-6591. 10.1021/jp512594j

Mercy, M, Rebecca Taylor, S. F., Jacquemin, J, Hardacre, C, Bell, R. G. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. The addition of CO2 to four superbase ionic liquids: a DFT study. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 17 (43) , pp. 28674-28682. 10.1039/c5cp05153c

Shields, A. E., Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2015. Configurational analysis of uranium-doped thorium dioxide. IOP Conference Series: Materials Science and Engineering 80 (1) , 012007.

Das, N. K., Rigby, K and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. The effect of helium nano-bubbles on the structures stability and electronic properties of palladium tritides: A density functional theory study. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 470 (2171) , 20140357. 10.1098/rspa.2014.0357

Tafreshi, Saeedeh S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. Density functional theory study of the adsorption of hydrazine on the perfect and defective Copper (100), (110), and (111) surfaces. Journal of Physical Chemistry C 118 (45) , pp. 26103-26114. 10.1021/jp5078664

Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588, Roldan, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe3O4. Physical Chemistry Chemical Physics 16 (39) , pp. 21082-21097. 10.1039/C4CP00529E

Hollingsworth, Nathan, Roffey, Anna, Islam, Husn-Ubayda, Mercy, Maxime, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Bras, Wim, Wolthers, Mariette, Catlow, Charles ORCID: https://orcid.org/0000-0002-1341-1541, Sankar, Gopinathan, Hogarth, Graeme and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. Active nature of primary amines during thermal decomposition of nickel dithiocarbamates to nickel sulfide nanoparticles. Chemistry of Materials 26 (21) , pp. 6281-6292. 10.1021/cm503174z

Gonzalez-Lopez, J., Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331, Fernandez-Gonzalez, T., Jimenez, A., de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 and Grau-Crespo, R. 2014. Cobalt incorporation in calcite: Thermochemistry of (Ca, Co)CO3 solid solutions from density functional theory simulations. Geochimica et Cosmochimica Acta 142 (1) , pp. 205-216. 10.1016/j.gca.2014.07.026

Asara, Gian Giacomo, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Ricart, Josep M., Rodriguez, Jose A., Illas, Francesc and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. New insights into the structure of the C-terminated beta-Mo2C (001) surface from first-principles calculations. Journal of Physical Chemistry C 118 (33) , pp. 19224-19231. 10.1021/jp505847g

Dzade, N. Y. ORCID: https://orcid.org/0000-0001-7733-9473, Roldan, A. and de Leeuw, N. H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. The surface chemistry of NOx on mackinawite (FeS) surfaces: a DFT-D2 study. Physical Chemistry Chemical Physics 16 (29) , pp. 15444-15456. 10.1039/c4cp01138d

Christie, J. K., Ainsworth, R. I. and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2014. Ab initio molecular dynamics simulations of structural changes associated with the incorporation of fluorine in bioactive phosphate glasses. Biomaterials 35 (24) , pp. 6164-6171. 10.1016/j.biomaterials.2014.04.032

Ainsworth, R. I., Christie, J. K. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (39) , pp. 21135-21143. 10.1039/c4cp00574k

Terranova, U. and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. Aqueous Fe2S2 cluster: Structure, magnetic coupling, and hydration behaviour from Hubbard U density functional theory. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (26) , pp. 13426-13433. 10.1039/c4cp00984c

Tafreshi, Saeedeh S., Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study. Surface Science 622 , pp. 1-8. 10.1016/j.susc.2013.11.013

Di Tommaso, D., Ruiz-Agudo, E, de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545, Putnis, A. and Putnis, C. V. 2014. Modelling the effects of salt solutions on the hydration of calcium ions. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (17) , pp. 7772-7785. 10.1039/c3cp54923b

Haider, Saima, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2014. Catalytic dissociation of water on the (001), (011), and (111) surfaces of violarite, FeNi2S4: A DFT-D2 Study. Journal of Physical Chemistry C 118 (4) , pp. 1958-1967. 10.1021/jp409522q

Dzade, Nelson ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2014. A density functional theory study of the adsorption of benzene on hematite (α-Fe2O3) surfaces. Minerals 4 (1) , pp. 89-115. 10.3390/min4010089

Irrera, Simona, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004, Portalone, Gustavo and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2013. The role of hydrogen bonding and proton transfer in the formation of uracil networks on the gold (100) surface: a density functional theory approach. Journal of Physical Chemistry C 117 (8) , pp. 3949-3957. 10.1021/jp3094353

Roldan, A., Santos Carballal, David ORCID: https://orcid.org/0000-0002-3199-9588 and de Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2013. A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4. Journal of Chemical Physics 138 (20) , 204712. 10.1063/1.4807614

Dzade, Nelson Y. ORCID: https://orcid.org/0000-0001-7733-9473, Roldan Martinez, Alberto ORCID: https://orcid.org/0000-0003-0353-9004 and De Leeuw, Nora H. ORCID: https://orcid.org/0000-0002-8271-0545 2013. Adsorption of methylamine on mackinawite (FES) surfaces: A density functional theory study. The Journal of Chemical Physics 139 (12) , 124708. 10.1063/1.4822040

Di Tommaso, Devis, Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331, Du, Zheimei and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2012. Density functional theory and interatomic potential study of structural, mechanical and surface properties of calcium oxalate materials. RSC Advances 2 (11) , pp. 4664-4674. 10.1039/c2ra00832g

Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331, Grau-Crespo, Ricardo, Almora-Barrios, Neyvis, Wolthers, Mariëtte, Ruiz-Salvador, A. Rabdel, Fernandez, Nestor and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2012. Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study. Chemistry - a European Journal 18 (32) , pp. 9828-9833. 10.1002/chem.201200966

Ruiz Hernandez, Sergio ORCID: https://orcid.org/0000-0003-3149-7331, Grau-Crespo, Ricardo, Ruiz-Salvador, A. Rabdel and de Leeuw, Nora ORCID: https://orcid.org/0000-0002-8271-0545 2010. Thermochemistry of strontium incorporation in aragonite from atomistic simulations. Geochimica et Cosmochimica Acta 74 (4) , pp. 1320-1328. 10.1016/j.gca.2009.10.049