| : A modular and open-source software project for quantum simulations of materials P Giannozzi, S Baroni, N Bonini, M Calandra, R Car, C Cavazzoni, ... Journal of Physics: Condensed Matter 21, 395502, 2009 | 28618 | 2009 |
| Revised self-consistent continuum solvation in electronic-structure calculations O Andreussi, I Dabo, N Marzari Journal of Chemical Physics 136, 064102, 2012 | 493 | 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 | 403 | 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 | 220 | 2010 |
| Electrostatics in periodic boundary conditions and real-space corrections I Dabo, B Kozinsky, NE Singh-Miller, N Marzari Physical Review B 77, 115139, 2008 | 165 | 2008 |
| 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 | 115 | 2014 |
| 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 | 108 | 2021 |
| 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 | 107 | 2022 |
| 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 | 102 | 2017 |
| 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 | 86 | 2021 |
| 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 | 62 | 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 | 57 | 2020 |
| 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 | 56 | 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 | 56 | 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 | 52 | 2023 |
| 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 | 51 | 2021 |
| 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 | 50 | 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 | 49 | 2015 |
| 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 | 49 | 2014 |
| Vibrational recognition of adsorption sites for CO on platinum and platinum-ruthenium surfaces I Dabo, A Wieckowski, N Marzari Journal of the American Chemical Society 129, 11045-11052, 2007 | 48 | 2007 |
