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de Lara-Castells, María Pilar, Aguirre, Néstor F., Mitrushchenkov, Alexander O. (2012) Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches. Chemical Physics, 399. 272-280 doi:10.1016/j.chemphys.2011.07.013

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Reference TypeJournal (article/letter/editorial)
TitlePhysisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches
JournalChemical Physics
Authorsde Lara-Castells, María PilarAuthor
Aguirre, Néstor F.Author
Mitrushchenkov, Alexander O.Author
Year2012 (May)Volume399
PublisherElsevier BV
DOIdoi:10.1016/j.chemphys.2011.07.013Search in ResearchGate
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Mindat Ref. ID5962956Long-form Identifiermindat:1:5:5962956:0
GUID0
Full Referencede Lara-Castells, María Pilar, Aguirre, Néstor F., Mitrushchenkov, Alexander O. (2012) Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches. Chemical Physics, 399. 272-280 doi:10.1016/j.chemphys.2011.07.013
Plain Textde Lara-Castells, María Pilar, Aguirre, Néstor F., Mitrushchenkov, Alexander O. (2012) Physisorption of helium on a TiO2(110) surface: Periodic and finite cluster approaches. Chemical Physics, 399. 272-280 doi:10.1016/j.chemphys.2011.07.013
In(n.d.) Chemical Physics Vol. 399. Elsevier BV

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Aguirre, Néstor F., Mateo, David, Mitrushchenkov, Alexander O., Pi, Martí, de Lara-Castells, María Pilar (2012) Helium mediated deposition: Modeling the He−TiO2(110)-(1×1) interaction potential and application to the collision of a helium droplet from density functional calculations. The Journal of Chemical Physics, 136 (12). 124703pp. doi:10.1063/1.3698173
Aguirre, Néstor F., Villarreal, Pablo, Delgado-Barrio, Gerardo, Mitrushchenkov, Alexander O., de Lara-Castells, María Pilar (2013) Solvent states and spectroscopy of doped helium clusters as a quantum-chemistry-like problem. Physical Chemistry Chemical Physics, 15 (25). 10126pp. doi:10.1039/c3cp50282a
Aguirre, Néstor F., Villarreal, Pablo, Delgado-Barrio, Gerardo, Mitrushchenkov, Alexander O., de Lara-Castells, María Pilar (2013) Unravelling Coriolis temperature-dependent effects on doped helium clusters: Vib-rotational Raman spectra of (3,4He)4–Cl2(X). Chemical Physics Letters, 555. 12-18 doi:10.1016/j.cplett.2012.10.048
de Lara-Castells, María Pilar, Aguirre, Néstor F., Stoll, Hermann, Mitrushchenkov, Alexander O., Mateo, David, Pi, Martí (2015) Communication: Unraveling the 4He droplet-mediated soft-landing from ab initio-assisted and time-resolved density functional simulations: Au@4He300/TiO2(110). The Journal of Chemical Physics, 142 (13). 131101pp. doi:10.1063/1.4916955
de Lara-Castells, María Pilar, Stoll, Hermann, Mitrushchenkov, Alexander O. (2014) Assessing the Performance of Dispersionless and Dispersion-Accounting Methods: Helium Interaction with Cluster Models of the TiO2(110) Surface. The Journal of Physical Chemistry A, 118 (33). 6367-6384 doi:10.1021/jp412765t
Aguirre, Néstor F., Villarreal, Pablo, Delgado-Barrio, Gerardo, Posada, Edwin, Reyes, Andrés, Biczysko, Malgorzata, Mitrushchenkov, Alexander O., de Lara-Castells, María Pilar (2013) Including nuclear quantum effects into highly correlated electronic structure calculations of weakly bound systems. The Journal of Chemical Physics, 138 (18). 184113pp. doi:10.1063/1.4803546
de Lara-Castells, María Pilar, Cabrillo, Carlos, Micha, David A., Mitrushchenkov, Alexander O., Vazhappilly, Tijo (2018) Ab initio design of light absorption through silver atomic cluster decoration of TiO2. Physical Chemistry Chemical Physics, 20 (28). 19110-19119 doi:10.1039/c8cp02853b
de Lara-Castells, María Pilar, Mitrushchenkov, Alexander O., Stoll, Hermann (2015) Combining density functional and incremental post-Hartree-Fock approaches for van der Waals dominated adsorbate-surface interactions: Ag2/graphene. The Journal of Chemical Physics, 143 (10). 102804pp. doi:10.1063/1.4919397
de Lara-Castells, María Pilar, Mitrushchenkov, Alexander O. (2011) A Finite Cluster Approach to an Extended Transition Metal Oxide: A Wave Function Based Study. The Journal of Physical Chemistry C, 115 (35). 17540-17557 doi:10.1021/jp203654m
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de Lara-Castells, María Pilar, Aguirre, Néstor F., Villarreal, Pablo, Barrio, Gerardo Delgado, Mitrushchenkov, Alexander O. (2010) Quantum solvent states and rovibrational spectra of small doped H3e clusters through the full-configuration-interaction nuclear orbital approach: The (H3e)N–Cl2(X) case (N≤4). The Journal of Chemical Physics, 132 (19). 194313pp. doi:10.1063/1.3425997
 
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