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authFullName_s : Ismaila Dabo

Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions

Ismaila Dabo
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2012, 86, pp.035139. ⟨10.1103/PhysRevB.86.035139⟩
Journal articles hal-00717145v1

Variational Minimization of Orbital-dependent Density Functionals

Cheol-Hwan Park , Andrea Ferretti , Ismaila Dabo , Nicolas Poilvert , Nicola Marzari
2011
Preprints, Working Papers, ... hal-00617719v1

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

Role of electronic localization in the phosphorescence of iridium sensitizing dyes

Burak Himmetoglu , Alex Marchenko , Ismaila Dabo , Matteo Cococcioni
Journal of Chemical Physics, 2012, 137 (15), pp.154309. ⟨10.1063/1.4757286⟩
Journal articles hal-00743564v1

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
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (15), 2 p. ⟨10.1103/PhysRevB.84.159910⟩
Journal articles hal-00654580v1

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

Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations

Yanli Li , Ismaila Dabo
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2011, 84 (15), 11 p. ⟨10.1103/PhysRevB.84.155127⟩
Journal articles hal-00608200v1

Koopmans' condition for density-functional theory

Ismaila Dabo , Andrea Ferretti , Nicolas Poilvert , Yanli Li , Nicola Marzari , et al.
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2010, 82 (11), pp.115121. ⟨10.1103/PhysRevB.82.115121⟩
Journal articles hal-00509584v1

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

Donor and acceptor levels of organic photovoltaic compounds from first principles

Ismaila Dabo , Andrea Ferretti , Cheol-Hwan Park , Nicolas Poilvert , Yanli Li , et al.
Physical Chemistry Chemical Physics, 2013, 15, pp.685-695. ⟨10.1039/C2CP43491A⟩
Journal articles hal-00749316v1

Revised self-consistent continuum solvation in electronic-structure calculations

Oliviero Andreussi , Ismaila Dabo , Nicola Marzari
Journal of Chemical Physics, 2012, 136, pp.064102. ⟨10.1063/1.3676407⟩
Journal articles hal-00655013v1

Vibrational Recognition of Adsorption Sites for Carbon Monoxide on Platinum and Platinum-Ruthenium Surfaces

Ismaila Dabo , Andrzej Wieckowski , Nicola Marzari
Journal of the American Chemical Society, 2007, 129, pp.11045. ⟨10.1021/ja067944u⟩
Journal articles hal-00717149v1

Towards First-principles Electrochemistry

Ismaila Dabo , Eric Cancès , Yanli Li , Nicola Marzari
2010
Preprints, Working Papers, ... hal-00537281v1

Electrostatics in Periodic Boundary Conditions and Real-space Corrections

Ismaila Dabo , Boris Kozinsky , Nicholas E. Singh-Miller , Nicola Marzari
Physical Review B: Condensed Matter and Materials Physics (1998-2015), 2008, 77, pp.115139. ⟨10.1103/PhysRevB.77.115139⟩
Journal articles hal-00717151v1