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Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations
Yann Foucaud, Juliette Lainé, Lev O. Filippov, Odile Barrès, Won June Kim, Inna V. Filippova, Mariachiara Pastore, Sébastien Lebègue and Michael Badawi Journal of Colloid and Interface Science 583 692 (2021) https://doi.org/10.1016/j.jcis.2020.09.062
A high throughput computational investigation of the solid solution mechanisms of actinides and lanthanides in zirconolite
Stavrina Dimosthenous, Christopher M. Handley, Lewis R. Blackburn, Colin L. Freeman and Neil C. Hyatt RSC Advances 11(41) 25179 (2021) https://doi.org/10.1039/D1RA02914B
The predicted shapes of voids and Xe bubbles in UO2
Experimental and numerical assessment of grain boundary energies in polycrystalline uranium dioxide
A. Ksibi, E. Bourasseau, X. Iltis, D. Drouan, M. Gaudet, A. Germain, A. Pena, G. Lapertot, J.-P. Brison and R.C. Belin Journal of the European Ceramic Society 40(12) 4191 (2020) https://doi.org/10.1016/j.jeurceramsoc.2020.04.041
Heteroatom doping effects on interaction of H2O and CeO2 (111) surfaces studied using density functional theory: Key roles of ionic radius and dispersion
Interaction of hydrogen with actinide dioxide (011) surfaces
James T. Pegg, Ashley E. Shields, Mark T. Storr, David O. Scanlon and Nora H. de Leeuw The Journal of Chemical Physics 153(1) (2020) https://doi.org/10.1063/5.0010200
Synergistic adsorptions of Na2CO3and Na2SiO3on calcium minerals revealed by spectroscopic andab initiomolecular dynamics studies
Noncollinear Relativistic DFT + U Calculations of Actinide Dioxide Surfaces
James T. Pegg, Ashley E. Shields, Mark T. Storr, David O. Scanlon and Nora H. de Leeuw The Journal of Physical Chemistry C 123(1) 356 (2019) https://doi.org/10.1021/acs.jpcc.8b07823
Surface reconstructions and premelting of the (100) CaF2surface
Somayeh Faraji, S. Alireza Ghasemi, Behnam Parsaeifard and Stefan Goedecker Physical Chemistry Chemical Physics 21(29) 16270 (2019) https://doi.org/10.1039/C9CP02213A
Defects induced in cerium dioxide single crystals by electron irradiation
Jean-Marc Costantini, Sandrine Miro, Nadia Touati, et al. Journal of Applied Physics 123(2) (2018) https://doi.org/10.1063/1.5007823
Molecular Insight into Fatty Acid Adsorption on Bare and Hydrated (111) Fluorite Surface
Yann Foucaud, Sébastien Lebègue, Lev O. Filippov, Inna V. Filippova and Michaël Badawi The Journal of Physical Chemistry B 122(51) 12403 (2018) https://doi.org/10.1021/acs.jpcb.8b08969
Surface Properties of Fluorite in Presence of Water: An Atomistic Investigation
Yann Foucaud, Michaël Badawi, Lev O. Filippov, Inna V. Filippova and Sébastien Lebègue The Journal of Physical Chemistry B 122(26) 6829 (2018) https://doi.org/10.1021/acs.jpcb.8b02717
On the Morphology of Group II Metal Fluoride Nanocrystals at Finite Temperature and Partial Pressure of HF
ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles
Peter Broqvist, Jolla Kullgren, Matthew J. Wolf, Adri C. T. van Duin and Kersti Hermansson The Journal of Physical Chemistry C 119(24) 13598 (2015) https://doi.org/10.1021/acs.jpcc.5b01597
Effects of atomic scale roughness at metal/insulator interfaces on metal work function
Sanliang Ling, Matthew B. Watkins and Alexander L. Shluger Physical Chemistry Chemical Physics 15(45) 19615 (2013) https://doi.org/10.1039/c3cp53590h
Chemical Resolution at Ionic Crystal Surfaces Using Dynamic Atomic Force Microscopy with Metallic Tips
Growth of nanometer‐size metallic particles on CaF2(111)
K. R. Heim, S. T. Coyle, G. G. Hembree, J. A. Venables and M. R. Scheinfein Journal of Applied Physics 80(2) 1161 (1996) https://doi.org/10.1063/1.362854
Rare earth doped fluoride waveguides fabricated using molecular beam epitaxy
Ultrahigh-vacuum scanning electron microscopy characterization of the growth of Fe on CaF2/Si(111): Selective nucleation on electron-beam modified surfaces
Surface Properties of Electronic Materials - The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis
R.F.C. FARROW The Chemical Physics of Solid Surfaces, Surface Properties of Electronic Materials - The Chemical Physics of Solid Surfaces and Heterogeneous Catalysis 5 369 (1988) https://doi.org/10.1016/B978-0-444-42782-3.50014-5