Publications

N. Bonnet, I. Dabo, and N. Marzari

Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies

Electrochimica Acta 121 210-214 (2014)

I. Dabo, A. Ferretti, and N. Marzari

Piecewise Linearity and Spectroscopic Properties from Koopmans-Compliant Functionals

Topics in Current Chemistry 193-233 (2014)

I. Dabo, A. Ferretti, C. Park, N. Poilvert, Y. Li, M. Cococcioni, and N. Marzari

Donor and acceptor levels of organic photovoltaic compounds from first principles

Phys. Chem. Chem. Phys. 15 685-695 (2013)

B. Himmetoglu, A. Marchenko, I. Dabo, and M. Cococcioni

Role of electronic localization in the phosphorescence of iridium sensitizing dyes

The Journal of Chemical Physics 137 (2012)

I. Dabo

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

Physical Review B 86 (2012)

M. Blanchard, G. Morin, M. Lazzeri, E. Balan, and I. Dabo

First-principles simulation of arsenate adsorption on the (11¯2) surface of hematite

Geochimica et Cosmochimica Acta 86 182-195 (2012)

O. Andreussi, I. Dabo, and N. Marzari

Revised self-consistent continuum solvation in electronic-structure calculations

The Journal of Chemical Physics 136 (2012)

I. Dabo, B. Kozinsky, N. E. Singh-Miller, and N. Marzari

Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B77, 115139 (2008)]

Physical Review B 84 (2011)

Y. Li, and I. Dabo

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

Physical Review B 84 (2011)

I. Dabo, A. Ferretti, N. Poilvert, Y. Li, N. Marzari, and M. Cococcioni

Koopmans’ condition for density-functional theory

Physical Review B 82 (2010)