M. F. Sgroi, D. Pullini, and A. I. Pruna, “Lithium Polysulfide Interaction with Group III Atoms-Doped Graphene: A Computational Insight”,
Batteries, (2020),
http://doi.org/10.3390/batteries6030046.
Batteries, (2020),
http://doi.org/10.3390/batteries6030046.
T. Hullar, F.C. Bononi, Z. Chen, D. Magadia, O. Palmer, T. Tran, D. Rocca, O. Andreussi, D. Donadio, and C. Anastasio, “Photodecay of guaiacol is faster in ice, and even more rapid on ice, than in aqueous solution”,
Environ. Sci.: Process. Impacts, (2020),
http://doi.org/10.1039/D0EM00242A.
Environ. Sci.: Process. Impacts, (2020),
http://doi.org/10.1039/D0EM00242A.
N. Karmodak and O. Andreussi, “Catalytic Activity and Stability of Two-Dimensional Materials for the Hydrogen Evolution Reaction”,
ACS Energy Lett., 5, 885 (2020),
https://doi.org/10.1021/acsenergylett.9b02689.
ACS Energy Lett., 5, 885 (2020),
https://doi.org/10.1021/acsenergylett.9b02689.
J.M. Goff, S.B. Sinnott, and I Dabo, “Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3 and continuum electrolyte models”,
J. Chem. Phys., 152, 064102 (2020),
https://doi.org/10.1063/1.5131720.
J. Chem. Phys., 152, 064102 (2020),
https://doi.org/10.1063/1.5131720.
N. Keilbart, Y. Okada, and I. Dabo, “Probing the pseudocapacitance and energy-storage performance of RuO2 facets from first principles”,
Phys. Rev. Mater., 3, 085405 (2019), https://doi.org/10.1103/PhysRevMaterials.3.085405.
Phys. Rev. Mater., 3, 085405 (2019), https://doi.org/10.1103/PhysRevMaterials.3.085405.
Q. Campbell, and I. Dabo, “Electrochemical stability and light-harvesting ability of silicon photoelectrodes in aqueous environments”,
J. Chem. Phys., 151, 044109 (2019), https://doi.org/10.1063/1.5093810.
J. Chem. Phys., 151, 044109 (2019), https://doi.org/10.1063/1.5093810.
Y. Xiong, and I. Dabo, “Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction”,
Phys. Rev. Mater., 3, 065801 (2019), https://doi.org/10.1103/PhysRevMaterials.3.065801.
Phys. Rev. Mater., 3, 065801 (2019), https://doi.org/10.1103/PhysRevMaterials.3.065801.
Q. Campbell, D. Fisher, and I. Dabo, “Voltage-dependent reconstruction of layered Bi2WO6 and Bi2MoO6 photocatalysts and its influence on charge separation for water splitting”,
Phys. Rev. Mater., 3, 015404 (2019), https://doi.org/10.1103/PhysRevMaterials.3.015404.
Phys. Rev. Mater., 3, 015404 (2019), https://doi.org/10.1103/PhysRevMaterials.3.015404.
Y. Okada, N. Keilbart, J.M. Goff, S. Higai, K. Shiratsuyu, I. Dabo, “MXene electrode materials for electrochemical energy storage: first-principles and grand canonical Monte Carlo simulations”,
MRS Adv., 4, 1833 (2019), https://doi.org/10.1557/adv.2019.292.
MRS Adv., 4, 1833 (2019), https://doi.org/10.1557/adv.2019.292.
S.E. Weitzner and I. Dabo, “First-principles simulations of electrified interfaces in electrochemistry”, in Heterogeneous catalysts: emerging techniques for design, characterization and applications.
Edited by W. Y. Teoh, A. Urakawa, Y. H. Ng, P. H.-L. Sit (Wiley, 2019).
Edited by W. Y. Teoh, A. Urakawa, Y. H. Ng, P. H.-L. Sit (Wiley, 2019).
S.E. Weitzner, and I. Dabo, “Voltage effects on the stability of Pd ensembles in Pd–Au/Au(111) surface alloys”,
J. Chem. Phys., 150, 041715 (2019),
https://doi.org/10.1063/1.5054124.
J. Chem. Phys., 150, 041715 (2019),
https://doi.org/10.1063/1.5054124.
N.G. Hörmann , O. Andreussi , and N. Marzari, “Grand canonical simulations of electrochemical interfaces in implicit solvation models”,
J. Chem. Phys., 150, 041730 (2019), https://doi.org/10.1063/1.5054580.
J. Chem. Phys., 150, 041730 (2019), https://doi.org/10.1063/1.5054580.
Y. Katayama, F. Nattino, L. Giordano, J. Hwang, R.R. Rao, O. Andreussi, N. Marzari, Y. Shao-Horn, “An in situ surface-enhanced infrared absorption spectroscopy study of electrochemical CO2 reduction: Selectivity dependence on surface C-bound and O-bound reaction intermediates”,
J. Phys. Chem. C, 123, 5951 (2019),
http://doi.org/10.1021/acs.jpcc.8b09598.
J. Phys. Chem. C, 123, 5951 (2019),
http://doi.org/10.1021/acs.jpcc.8b09598.
S.E. Weitzner, and I. Dabo, “Voltage-dependent cluster expansion for electrified solid-liquid interfaces: Application to the electrochemical deposition of transition metals”,
Phys. Rev. B, 96, 205134 (2017),
https://doi.org/10.1103/PhysRevB.96.205134.
Phys. Rev. B, 96, 205134 (2017),
https://doi.org/10.1103/PhysRevB.96.205134.
L. Sementa, O. Andreussi, W.A. Goddard III and A. Fortunelli, “Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations”,
Catal. Sci. Technol., 6, 6901 (2016),
http://doi.org/10.1039/C6CY00750C.
Catal. Sci. Technol., 6, 6901 (2016),
http://doi.org/10.1039/C6CY00750C.
M. Montemore, O. Andreussi, and J. Medlin, “Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111)”,
J. Chem. Phys., 145, 074702 (2016), http://doi.org/10.1063/1.4961027.
J. Chem. Phys., 145, 074702 (2016), http://doi.org/10.1063/1.4961027.
A. Fortunelli, W.A. Goddard III, Y. Sha, T.H. Yu, L. Sementa, G. Barcaro and O. Andreussi, “Dramatic increase in the oxygen reduction reaction for platinum cathodes from tuning the solvent dielectric constant”,
Angew. Chem. Int. Ed., 53, 1 (2014),
http://dx.doi.org/10.1002/anie.201403264.
Angew. Chem. Int. Ed., 53, 1 (2014),
http://dx.doi.org/10.1002/anie.201403264.
G. La Penna, C. Hureau, O. Andreussi and P. Faller, “Identifying, by first-principles simulations, Cu[Amyloid-beta] species making Fenton-type reactions in Alzheimer’s disease”,
J. Phys. Chem. B, 117, 16455 (2013),
http://doi.org/10.1021/jp410046w.
J. Phys. Chem. B, 117, 16455 (2013),
http://doi.org/10.1021/jp410046w.