2018

• Aparicio Sanchez, P.et al. 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)
• Postica, V.et al. 2018. Tuning doping and surface functionalization of columnar oxide films for volatile organic compound sensing: experiments and theory. Journal of Materials Chemistry A (10.1039/C8TA08985J)
• Mehdipour, H.et al. 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, A.et al. 2018. Ab initio investigation of O2 adsorption on Ca-doped LaMnO3 cathodes in solid oxide fuel cells. Physical Chemistry Chemical Physics 20(45), pp. 28685., article number: 28685. (10.1039/C8CP02137F)
• Richards, L. A.et al. 2018. A molecular dynamics study of plasticiser migration in nitrocellulose binders. New Journal of Chemistry 42(21), pp. 17420-17428. (10.1039/C8NJ03464H)
• Pegg, J. T.et al. 2018. Hidden magnetic order in plutonium dioxide nuclear fuel. Physical Chemistry Chemical Physics 20(32), pp. 20943-20951. (10.1039/C8CP03583K)
• Santos Carballal, D.et al. 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, R.et al. 2018. Theory as a driving force to understand reactions on nanoparticles: general discussion. Faraday Discussions 208, pp. 147-185. (10.1039/C8FD90013B)
• Matamoros-Veloza, A.et al. 2018. A highly reactive precursor in the iron sulfide system. Nature Communications 9(1), article number: 3125. (10.1038/s41467-018-05493-x)
• Cadi-Essadek, A., Roldan Martinez, A. and De Leeuw, N. 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, S. N. A.et al. 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, U.et al. 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, N. Y. and de Leeuw, N. 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)
• Quesne, M.et al. 2018. Bulk and surface properties of metal carbides: implications for catalysis. Physical Chemistry Chemical Physics 20, pp. 6905-6916. (10.1039/C7CP06336A)
• Santos Carballal, D., Ngoepe, P. E. and De Leeuw, N. 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), article number: 85126. (10.1103/PhysRevB.97.085126)
• Collier, T. A.et al. 2018. Relative orientation of collagen molecules within a fibril: a homology model for homo sapiens type I collagen. Journal of Biomolecular Structure and Dynamics (10.1080/07391102.2018.1433553)
• Santos-Carballal, D.et al. 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), article number: 20170065. (10.1098/rsta.2017.0065)
• Dzade, N. and De Leeuw, N. 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, A.et al. 2018. ForceGen: atomic covalent bond value derivation for Gromacs. Journal of Molecular Modeling 24(1), article number: 5. (10.1007/s00894-017-3530-6)
• Collier, T.et al. 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, L. A.et al. 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, G.et al. 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)
• Essadek, A. C.et al. 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)

2017

• Dzade, N. Y. and De Leeuw, N. H. 2017. Adsorption and desulfurization mechanism of thiophene on layered FeS(001), (011), and (111) surfaces: A dispersion-corrected density functional theory study. The Journal of Physical Chemistry C 122(1), pp. 359-370. (10.1021/acs.jpcc.7b08711)
• Dzade, N. Y. and De Leeuw, N. . H. 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, M.et al. 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, C. E.et al. 2017. Periodic modeling of zeolite Ti-LTA. Journal of Chemical Physics 147(7), article number: 74701. (10.1063/1.4998296)
• Pegg, J. T.et al. 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, C. R.et al. 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, U. and De Leeuw, N. 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, N. 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, G.et al. 2017. Detection of Posner's clusters during calcium phosphate nucleation: a molecular dynamics study. Journal of Materials Chemistry B (10.1039/C7TB01199G)
• Christie, J. K.et al. 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, X. and De Leeuw, N. 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, M.et al. 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, L.et al. 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, E., Aparicio-Anglès, X. and De Leeuw, N. 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, O.et al. 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, C. E., Roldan Martinez, A. and De Leeuw, N. 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, H.et al. 2017. Catalysis for fuels: general discussion. Faraday Discussions 197, pp. 165-205. (10.1039/C7FD90010D)
• Ahmed, T.et al. 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, A. and De Leeuw, N. 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, C. R.et al. 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, A. and De Leeuw, N. 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, I. W.et al. 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, N. Y., Roldan Martinez, A. and De Leeuw, N. 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, D.et al. 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), article number: 57. (10.3390/cryst7020057)
• Postica, V.et al. 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), article number: 1604676. (10.1002/adfm.201604676)
• Lupan, O.et al. 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, S. S., Roldan Martinez, A. and De Leeuw, N. 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, A. and De Leeuw, N. H. 2017. Selective hydrogenation of CO on Fe3S4{111}: a computational study. Faraday Discussions 197, pp. 325-336. (10.1039/C6FD00224B)
• Nash, A., Birch, H. L. and de Leeuw, N. 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)

2016

• Olsson, E., Aparicio-Anglès, X. and De Leeuw, N. 2016. A DFT+U study of the structural, electronic, magnetic, and mechanical properties of cubic and orthorhombic SmCoO3. Journal of Chemical Physics 145(22), article number: 224704. (10.1063/1.4971186)
• Wu, L.et al. 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, S., Ainsworth, R. I. and de Leeuw, N. 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, T. A.et al. 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, M., De Leeuw, N. and Bell, R. G. 2016. Mechanisms of CO2 capture in ionic liquids: A computational perspective. Faraday Discussions 192, pp. 479-492. (10.1039/C6FD00081A)
• Dzade, N., Roldan Martinez, A. and De Leeuw, N. 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, N., Roldan Martinez, A. and De Leeuw, N. 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, D.et al. 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, A. K. and de Leeuw, N. 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, C. E., Roldan Martinez, A. and De Leeuw, N. 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, A. K., Roldan Martinez, A. and De Leeuw, N. 2016. A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces. Journal of Chemical Physics 145(4), article number: 44709. (10.1063/1.4958804)
• Bersani, M.et al. 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, E., Aparicio-Anglès, X. and De Leeuw, N. 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), pp. 14703. (10.1063/1.4954939)
• Cadi-Essadek, A., Roldan Martinez, A. and De Leeuw, N. 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, A.et al. 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, A. E., Santos Carballal, D. and de Leeuw, N. 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, C. E., Roldan Martinez, A. and de Leeuw, N. 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, A.et al. 2016. Phase control during the synthesis of nickel sulfide nanoparticles from dithiocarbamate precursors. Nanoscale 8(21), pp. 11067-11075. (10.1039/C6NR00053C)
• Mancardi, G., Terranova, U. and de Leeuw, N. 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.et al. 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, A. and de Leeuw, N. 2016. Catalytic water dissociation by greigite Fe3S4surfaces: density functional theory study. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 472(2188), article number: 20160080. (10.1098/rspa.2016.0080)
• Terranova, U. and de Leeuw, N. 2016. Structure and dynamics of water at the mackinawite (001) surface. Journal of Chemical Physics 144(9), article number: 94706. (10.1063/1.4942755)
• Santos Carballal, D., Roldan Martinez, A. and de Leeuw, N. 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, J. B.et al. 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, U. and de Leeuw, N. 2016. A force field for mackinawite surface simulations in an aqueous environment. Theoretical Chemistry Accounts 135(3), article number: 46. (10.1007/s00214-015-1782-8)
• Christie, J. K., Ainsworth, R. I. and de Leeuw, N. 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, A. K., Roldan Martinez, A. and de Leeuw, N. 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, A. and de Leeuw, N. H. 2016. Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Faraday Discussions 188, pp. 161-180. (10.1039/C5FD00186B)
• Dzade, N., Roldan Martinez, A. and de Leeuw, N. 2016. DFT-D2 simulations of water adsorption and dissociation on the low-index surfaces of mackinawite (FeS). Journal of Chemical Physics 144(17), article number: 174704. (10.1063/1.4947588)

2015

• Aparicio-Angles, X., Roldan Martinez, A. and de Leeuw, N. 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, N. 2015. Density functional theory study of the effect of helium clusters on tritium-containing palladium lattices. Journal of Physics: Condensed Matter 27(47), article number: 475002. (10.1088/0953-8984/27/47/475002)
• Collier, T. A.et al. 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.et al. 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.et al. 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, N. Y., Roldan Martinez, A. and de Leeuw, N. 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), article number: 94703. (10.1063/1.4929470)
• Foroutan, F.et al. 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), article number: 45025.
• Foroutan, F.et al. 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), article number: 45025. (10.1088/1748-6041/10/4/045025)
• Ruiz Hernandez, S. and de Leeuw, N. 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., Ruiz Hernandez, S. and de Leeuw, N. H. 2015. Theoretical analysis of uranium-doped thorium dioxide: Introduction of a thoria force field with explicit polarization. Aip Advances 5(8), article number: 87118. (10.1063/1.4928438)
• Lemaire, T.et al. 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, S., Streeter, I. and de Leeuw, N. 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., Roldan Martinez, A. and de Leeuw, N. 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.et al. 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., Roldan Martinez, A. and de Leeuw, N. 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.et al. 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. R.et al. 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.et al. 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), pp. A13-A13.
• Collier, T.et al. 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), pp. A11-A12.
• Roldan Martinez, A.et al. 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, D.et al. 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), pp. 195106. (10.1103/PhysRevB.91.195106)
• Foroutan, F.et al. 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, A. and de Leeuw, N. 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, S. and de Leeuw, N. 2015. Configurational analysis of uranium-doped thorium dioxide. IOP Conference Series: Materials Science and Engineering 80(1), article number: 12007.
• Mercy, M.et al. 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)

2014

• Das, N. K., Rigby, K. and de Leeuw, N. 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), article number: 20140357. (10.1098/rspa.2014.0357)
• Tafreshi, S. S., Roldan Martinez, A. and de Leeuw, N. 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, N.et al. 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.et al. 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, G. G.et al. 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, N. 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, N. 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, N. Y., Roldan Martinez, A. and de Leeuw, N. 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, N. 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, D.et al. 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, S. S.et al. 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.et al. 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)
• Dzade, N., Roldan Martinez, A. and de Leeuw, N. 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)
• Haider, S., Roldan Martinez, A. and de Leeuw, N. 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)

2013

• Irrera, S.et al. 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, D. and de Leeuw, N. H. 2013. A comparative DFT study of the mechanical and electronic properties of greigite Fe3S4 and magnetite Fe3O4. Journal of Chemical Physics 138(20), article number: 204712. (10.1063/1.4807614)
• Dzade, N. Y., Roldan Martinez, A. and De Leeuw, N. H. 2013. Adsorption of methylamine on mackinawite (FES) surfaces: A density functional theory study. The Journal of Chemical Physics 139(12), article number: 124708. (10.1063/1.4822040)

2012

• Di Tommaso, D.et al. 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, S.et al. 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)

2010

• Ruiz Hernandez, S.et al. 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)