Browse by Current Cardiff authors

Menkah, Elliot S., Dzade, Nelson Y., Tia, Richard, Adei, Evans and de Leeuw, Nora H. 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 Item availability restricted.

Silveri, Fabrizio, Quesne, Matthew G., Roldan Martinez, Alberto, De Leeuw, Nora H. and Catlow, C. Richard A. 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., Gao, Lu, Richard, Marie-Ingrid, Friedrich, Heiner, De Leeuw, Nora H., 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 Item availability restricted.

Zivkovic, Aleksandar, Roldan Martinez, Alberto and De Leeuw, Nora H. 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 and de Leeuw, Nora H. 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

Pegg, James T., Shields, Ashley E., Storr, Mark T., Wills, Andrew S., Scanlon, David O. and de Leeuw, Nora H. 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. 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 Item availability restricted.

Collier, Thomas A., Nash, Anthony, Birch, Helen L. and De Leeuw, Nora 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

Postica, Vasile, Vahl, Alexander, Strobel, Julian, Santos Carballal, David, Lupan, Oleg, Cadi-Essadek, Abdelaziz, de Leeuw, Nora H., 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 Item availability restricted.

Aparicio Sanchez, Pablo, Dawson, James A., Islam, M. Saiful and de Leeuw, Nora H. 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., 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 Item availability restricted.

Aniagyei, Albert, Dzade, Nelson Y., Tia, Richard, Adei, Evans, Catlow, C. R. A. and de Leeuw, Nora H. 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 Item availability restricted.

Richards, Lisa A., Nash, Anthony, Phipps, Maximillian Joshua Sebastian and de Leeuw, Nora 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, Aparicio-Anglès, Xavier and De Leeuw, Nora H. 2018. CO2 and H2 adsorption and reaction at Nin/YSZ(111) interfaces: a density functional theory study. The Journal of Physical Chemistry C 122 (34) , pp. 19463-19472. 10.1021/acs.jpcc.8b03488

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

Santos Carballal, David, Posada-Pérez, Sergio, Terranova, Umberto, Roldan Martinez, Alberto, Illas, Francesc and De Leeuw, Nora 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, Chutia, Arunabhiram, Davies, Philip, de Leeuw, Nora, Dononelli, Wilke, Freund, Hans-Joachim, Friend, Cynthia, Gates, Bruce, Genest, Alexander, Hargreaves, Justin, Hutchings, Graham, 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 2018. Theory as a driving force to understand reactions on nanoparticles: general discussion. Faraday Discussions 208 , pp. 147-185. 10.1039/C8FD90013B Item availability restricted.

Matamoros-Veloza, Adriana, Cespedes, Oscar, Johnson, Benjamin R. G., Stawski, Tomasz M., Terranova, Umberto, de Leeuw, Nora H. 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 and De Leeuw, Nora H. 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, Roldan Martinez, Alberto, Bras, Wim, Sankar, Gopinathan, Hogarth, Graeme, Holt, Katherine B. and de Leeuw, Nora 2018. Insight into nature of iron sulfide surfaces during the electrochemical hydrogen evolution and CO2 reduction reactions. ACS Applied Materials & Interfaces 10 (38) , pp. 32078-32085. 10.1021/acsami.8b08612

Terranova, Umberto, Mitchell, Claire, Meenakshisundaram, Sankar, Morgan, David John and De Leeuw, Nora H. 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. and de Leeuw, Nora H. 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 Item availability restricted.

Quesne, Matthew, Roldan Martinez, Alberto, De Leeuw, Nora and Catlow, C Richard A 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, Ngoepe, Phuti E. and De Leeuw, Nora H. 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

Santos-Carballal, David, Roldan Martinez, Alberto, Dzade, Nelson Y. and De Leeuw, Nora H. 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 and De Leeuw, Nora H. 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 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 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 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

Mancardi, Giulia, Hernandez Tamargo, Carlos, Terranova, Umberto and De Leeuw, Nora H. 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 Item availability restricted.

Dzade, Nelson Y. and De Leeuw, Nora Henriette 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, 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

Hernandez-Tamargo, Carlos E., Roldan Martinez, Alberto, Ngoepe, Phuti E. and De Leeuw, Nora 2017. Periodic modeling of zeolite Ti-LTA. Journal of Chemical Physics 147 (7) , 074701. 10.1063/1.4998296

Pegg, James T., Aparicio-Anglès, Xavier, Storr, Mark and De Leeuw, Nora 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

Kwawu, Caroline R., Tia, Richard, Adei, Evans, Dzade, Nelson Y., Catlow, Charles Richard A. and De Leeuw, Nora 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. 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 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

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

Christie, Jamieson K., Ainsworth, Richard I, Ruiz Hernandez, Sergio Ernesto and De Leeuw, Nora Henriette 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

Aparicio-Anglès, Xavier and De Leeuw, Nora H. 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

Prakash, Muthuramalingam, Lemaire, Thibault, Caruel, Matthieu, Lewerenz, Marius, de Leeuw, Nora H., 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

Reguera, Leslie, López, Noeldris L., Rodríguez-Hernández, Joelis, González, Marlene, Hernandez-Tamargo, Carlos E., Santos Carballal, David, De Leeuw, Nora 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 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 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 and De Leeuw, Nora 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, Bowker, Michael, Catlow, Richard, Shozi, Mzamo, Jewell, Linda, Claeys, Michael, Hayward, James, Coville, Neil, Fischer, Nico, Roldan Martinez, Alberto, 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, 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, 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 and De Leeuw, Nora 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 and De Leeuw, Nora H. 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 and De Leeuw, Nora 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

Boateng, Isaac Wiafe, Tia, Richard, Adei, Evans, Dzade, Nelson Yaw, Catlow, Charles Richard and De Leeuw, Nora 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

Dzade, Nelson Y., Roldan Martinez, Alberto and De Leeuw, Nora H. 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

Di Tommaso, Devis, Prakash, Muthuramalingam, Lemaire, Thibault, Lewerenz, Marius, De Leeuw, Nora 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, 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, 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 and De Leeuw, Nora H. 2017. Micro-kinetic simulations of the catalytic decomposition of hydrazine on the Cu(111) surface. Faraday Discussions 197 , pp. 41-57. 10.1039/C6FD00186F

Roldan Martinez, Alberto and De Leeuw, Nora Henriette 2017. Selective hydrogenation of CO on Fe3S4{111}: a computational study. Faraday Discussions 197 , pp. 325-336. 10.1039/C6FD00224B

Nash, Anthony, Birch, Helen L. and de Leeuw, Nora 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

Olsson, Emilia, Aparicio-Anglès, Xavier and De Leeuw, Nora 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., Gao, Lu, Scanlon, David O., Öztürk, Zafer, Hollingsworth, Nathan, Weckhuysen, Bert M., Hensen, Emiel J. M., De Leeuw, Nora H. 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, Ainsworth, Richard I. and de Leeuw, Nora 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 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 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, Roldan Martinez, Alberto and De Leeuw, Nora 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, Roldan Martinez, Alberto and De Leeuw, Nora 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, Du, Zhimei, King, Helen E. and de Leeuw, Nora 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

Mishra, Abhishek Kumar and de Leeuw, Nora H. 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 and De Leeuw, Nora H. 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 and De Leeuw, Nora 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

Bersani, Marco, Gupta, Kalyani, Mishra, Abhishek Kumar, Lanza, Roberto, Taylor, S. F. Rebecca, Islam, Husn-Ubayda, Hollingsworth, Nathan, Hardacre, Christopher, De Leeuw, Nora H. and Darr, Jawwad A. 2016. Combined EXAFS, XRD, DRIFTS, and DFT study of nano copper-based catalysts for CO2Hydrogenation. ACS Catalysis 6 (9) , pp. 5823-5833. 10.1021/acscatal.6b01529

Olsson, Emilia, Aparicio-Anglès, Xavier and De Leeuw, Nora 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 and De Leeuw, Nora 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 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

Shields, Ashley E., Santos Carballal, David and de Leeuw, Nora 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 and de Leeuw, Nora H. 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

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

Mancardi, Giulia, Terranova, Umberto and de Leeuw, Nora 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., 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

Roldan Martinez, Alberto and de Leeuw, Nora 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

Terranova, Umberto and de Leeuw, Nora 2016. Structure and dynamics of water at the mackinawite (001) surface. Journal of Chemical Physics 144 (9) , 094706. 10.1063/1.4942755

Santos Carballal, David, Roldan Martinez, Alberto and de Leeuw, Nora 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

Awuah, Joel B., Dzade, Nelson, Tia, Richard, Adei, Evans, Kwakye-Awuah, Bright, Catlow, Charles Richard and de Leeuw, Nora 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 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 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

Dzade, Nelson, Roldan Martinez, Alberto and de Leeuw, Nora 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

Mishra, Abhishek Kumar, Roldan Martinez, Alberto and de Leeuw, Nora H. 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

Roldan Martinez, Alberto and de Leeuw, Nora H. 2016. Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Faraday Discussions 188 , pp. 161-180. 10.1039/C5FD00186B

Aparicio-Angles, X., Roldan Martinez, Alberto and de Leeuw, Nora 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 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 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 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. 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., Roldan Martinez, Alberto and de Leeuw, Nora H. 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 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. 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 and de Leeuw, Nora 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 and de Leeuw, Nora H. 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. 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, Streeter, I. and de Leeuw, Nora H. 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 and de Leeuw, Nora H. 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. 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 and de Leeuw, Nora H. 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

Pham, T. T., Lemaire, T., Capiez-Lernout, E., Lewerenz, M, To, Q- D., Christie, J. K., Di Tommaso, D., de Leeuw, Nora H. 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 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

Nash, A., Lopez-Clavijo, A. F., Collier, T., Bozec, L., Birch, H. L. and de Leeuw, Nora 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.

Collier, T., Nash, A., Lopez-Clavijo, A. F., Bozec, L., Birch, H. L. and de Leeuw, Nora 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.

Roldan Martinez, Alberto, Hollingsworth, N., Roffey, A., Islam, H.-U., Goodall, J. B. M., Catlow, Charles Richard, Darr, J. A., Bras, W., Sankar, G., Holt, K. B., Hogarth, G. and de Leeuw, Nora 2015. Bio-inspired CO2 conversion by iron sulfide catalysts under sustainable conditions. Chemical Communications- Royal Society of Chemistry 51 (35) , pp. 7501-7504. 10.1039/C5CC02078F

Santos Carballal, David, Roldan Martinez, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. 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 Condensed Matter and Materials Physics 91 (19) , p. 195106. 10.1103/PhysRevB.91.195106

Foroutan, F., de Leeuw, Nora, 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 and de Leeuw, Nora H. 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

Shields, A. E., Ruiz Hernandez, Sergio and de Leeuw, Nora 2015. Configurational analysis of uranium-doped thorium dioxide. IOP Conference Series: Materials Science and Engineering 80 (1) , 012007.

Mercy, M, Rebecca Taylor, S. F., Jacquemin, J, Hardacre, C, Bell, R. G. and de Leeuw, Nora 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

Das, N. K., Rigby, K and de Leeuw, Nora H. 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 and de Leeuw, Nora H. 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

Hollingsworth, Nathan, Roffey, Anna, Islam, Husn-Ubayda, Mercy, Maxime, Roldan Martinez, Alberto, Bras, Wim, Wolthers, Mariette, Catlow, Charles, Sankar, Gopinathan, Hogarth, Graeme and de Leeuw, Nora H. 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, Fernandez-Gonzalez, T., Jimenez, A., de Leeuw, Nora H. 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, Ricart, Josep M., Rodriguez, Jose A., Illas, Francesc and de Leeuw, Nora H. 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

Christie, J. K., Ainsworth, R. I. and de Leeuw, Nora 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. 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

Dzade, Nelson Y., Roldan Martinez, Alberto and de Leeuw, Nora H. 2014. The surface chemistry of NOx on mackinawite (FeS) surfaces: A DFT-D2 study. Physical Chemistry Chemical Physics -Cambridge- Royal Society of Chemistry 16 (29) , pp. 15444-15456. 10.1039/c4cp01138d

Terranova, U. and de Leeuw, Nora H. 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

Santos Carballal, David, Roldan Martinez, Alberto, Grau-Crespo, Ricardo and de Leeuw, Nora H. 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

Tafreshi, Saeedeh S., Roldan Martinez, Alberto, Dzade, Nelson and de Leeuw, Nora H. 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., 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 and de Leeuw, Nora H. 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, Roldan Martinez, Alberto and de Leeuw, Nora 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, Portalone, Gustavo and de Leeuw, Nora H. 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 and de Leeuw, Nora H. 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., Roldan Martinez, Alberto and De Leeuw, Nora H. 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, Du, Zheimei and de Leeuw, Nora 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, Grau-Crespo, Ricardo, Almora-Barrios, Neyvis, Wolthers, Mariëtte, Ruiz-Salvador, A. Rabdel, Fernandez, Nestor and de Leeuw, Nora 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, Grau-Crespo, Ricardo, Ruiz-Salvador, A. Rabdel and de Leeuw, Nora 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