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Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions
Ismaila Dabo
Journal articles
hal-00717145v1
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Variational Minimization of Orbital-dependent Density Functionals
Cheol-Hwan Park
,
Andrea Ferretti
,
Ismaila Dabo
,
Nicolas Poilvert
,
Nicola Marzari
2011
Preprints, Working Papers, ...
hal-00617719v1
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First-principles simulation of arsenate adsorption on the (11̄2) surface of hematite
Marc Blanchard
,
Guillaume Morin
,
Michele Lazzeri
,
Etienne Balan
,
Ismaila Dabo
Geochimica et Cosmochimica Acta, 2012, 86, pp.182
Journal articles
hal-00745480v1
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Role of electronic localization in the phosphorescence of iridium sensitizing dyes
Burak Himmetoglu
,
Alex Marchenko
,
Ismaila Dabo
,
Matteo Cococcioni
Journal articles
hal-00743564v1
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Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B 77, 115139 (2008)]
Ismaila Dabo
,
Boris Kozinsky
,
Nicholas E. Singh-Miller
,
Nicola Marzari
Journal articles
hal-00654580v1
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Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
P. Giannozzi
,
S. Baroni
,
N. Bonini
,
M. Calandra
,
R. Car
,
et al.
2009
Preprints, Working Papers, ...
hal-00717147v1
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Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
Yanli Li
,
Ismaila Dabo
Journal articles
hal-00608200v1
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Koopmans' condition for density-functional theory
Ismaila Dabo
,
Andrea Ferretti
,
Nicolas Poilvert
,
Yanli Li
,
Nicola Marzari
,
et al.
Journal articles
hal-00509584v1
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Towards first-principles electrochemistry
Nicola Marzari
,
Oliviero Andreussi
,
Ismaila Dabo
,
Celine Dupont
,
N. Bonnet
Abstracts of Papers of the American Chemical Society, 2013, 245, pp.272-ENFL
Journal articles
hal-00964519v1
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Donor and acceptor levels of organic photovoltaic compounds from first principles
Ismaila Dabo
,
Andrea Ferretti
,
Cheol-Hwan Park
,
Nicolas Poilvert
,
Yanli Li
,
et al.
Journal articles
hal-00749316v1
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Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi
,
Ismaila Dabo
,
Nicola Marzari
Journal articles
hal-00655013v1
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Vibrational Recognition of Adsorption Sites for Carbon Monoxide on Platinum and Platinum-Ruthenium Surfaces
Ismaila Dabo
,
Andrzej Wieckowski
,
Nicola Marzari
Journal articles
hal-00717149v1
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Towards First-principles Electrochemistry
Ismaila Dabo
,
Eric Cancès
,
Yanli Li
,
Nicola Marzari
2010
Preprints, Working Papers, ...
hal-00537281v1
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Electrostatics in Periodic Boundary Conditions and Real-space Corrections
Ismaila Dabo
,
Boris Kozinsky
,
Nicholas E. Singh-Miller
,
Nicola Marzari
Journal articles
hal-00717151v1
|
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