P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ...
Journal of Physics: Condensed Matter 21, 395502, 2009
31042 2009 Revised self-consistent continuum solvation in electronic-structure calculations O Andreussi, I Dabo, N Marzari
Journal of Chemical Physics 136, 064102, 2012
535 2012 New frontiers for the materials genome initiative JJ de Pablo, NE Jackson, MA Webb, LQ Chen, JE Moore, D Morgan, ...
Nature Partner Journal (NPJ) Computational Materials 5, 41, 2019
422 2019 Koopmans’ condition for density-functional theory I Dabo, A Ferretti, N Poilvert, Y Li, N Marzari, M Cococcioni
Physical Review B 82, 115121, 2010
242 2010 Machine learning in concrete science: Applications, challenges, and best practices Z Li, J Yoon, R Zhang, F Rajabipour, WV Srubar III, I Dabo, A Radlińska
Nature Partner Journal (NPJ) Computational Materials 8, 127, 2022
178 2022 Electrostatics in periodic boundary conditions and real-space corrections I Dabo, B Kozinsky, NE Singh-Miller, N Marzari
Physical Review B 77, 115139, 2008
177 2008 Extensive benchmarking of DFT+U calculations for predicting band gaps NE Kirchner-Hall, W Zhao, Y Xiong, I Timrov, I Dabo
Applied Sciences 11, 2395, 2021
136 2021 Koopmans-compliant functionals and their performance against reference molecular data G Borghi, A Ferretti, NL Nguyen, I Dabo, N Marzari
Physical Review B 90, 075135, 2014
128 2014 Ferroelectricity in boron-substituted aluminum nitride thin films J Hayden, MD Hossain, Y Xiong, K Ferri, W Zhu, MV Imperatore, ...
Physical Review Materials 5, 044412, 2021
126 2021 Ferroelectric transistor model based on self-consistent solution of 2D Poisson's, non-equilibrium Green's function and multi-domain Landau Khalatnikov equations (conference … AK Saha, P Sharma, I Dabo, S Datta, SK Gupta
Institute of Electrical and Electronics Engineers (IEEE) International …, 2017
104 2017 Band gap narrowing in a high-entropy spinel oxide semiconductor for enhanced oxygen evolution catalysis R Katzbaer, F Marques dos Santos Vieira, I Dabo, Z Mao, R Schaak
Journal of the American Chemical Society 145, 6753-6761, 2023
101 2023 Atomic-scale polarization switching in wurtzite ferroelectrics S Calderon V, J Hayden, SM Baksa, W Tzou, S Trolier-McKinstry, I Dabo, ...
Science 380, 1034, 2023
76 2023 Single-crystal silicon optical fiber by direct laser crystallization X Ji, S Lei, SY Yu, HY Cheng, W Liu, N Poilvert, Y Xiong, I Dabo, ...
American Chemical Society (ACS) Photonics 4, 85-92, 2017
65 2017 Spectroscopic and first-principles investigations of iodine species incorporation into ettringite: Implications for iodine migration in cement waste forms B Guo, Y Xiong, W Chen, SA Saslow, N Kozai, T Ohnuki, I Dabo, K Sasaki
Journal of Hazardous Materials 389, 121880, 2020
64 2020 Single-step synthesis of oxygen-doped hollow porous graphitic carbon nitride for photocatalytic ciprofloxacin decomposition C Chuaicham, K Sekar, Y Xiong, V Balakumar, Y Mittraphab, K Shimizu, ...
Chemical Engineering Journal 425, 130502, 2021
61 2021 Understanding the influence of defects and surface chemistry on ferroelectric switching: A ReaxFF investigation of BaTiO3 D Akbarian, DE Yilmaz, Y Cao, P Ganesh, I Dabo, J Munro, ...
Physical Chemistry Chemical Physics 21, 18240-18249, 2019
61 2019 Triplet transfer mediates triplet pair separation during singlet fission in 6,13‐bis(triisopropylsilylethynyl)‐pentacene C Grieco, GS Doucette, JM Munro, ER Kennehan, Y Lee, A Rimshaw, ...
Advanced Functional Materials 27, 1703929, 2017
59 2017 Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals A Ferretti, I Dabo, M Cococcioni, N Marzari
Physical Review B 89, 195134, 2014
58 2014 Donor and acceptor levels of organic photovoltaic compounds from first principles I Dabo, A Ferretti, CH Park, N Poilvert, Y Li, M Cococcioni, N Marzari
Physical Chemistry Chemical Physics 15, 685-695, 2013
51 2013 First-principles photoemission spectroscopy and orbital tomography in molecules from Koopmans-compliant functionals NL Nguyen, G Borghi, A Ferretti, I Dabo, N Marzari
Physical Review Letters 114, 166405, 2015
50 2015 