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EducationOngoing - Ph.D. in Materials Science and Engineering from Massachusetts Institute of Technology
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Positions7/1/2013 - 6/30/2024 - Associate Professor, The Pennsylvania State University
Biography
Ismaila Dabo holds a Ph.D. in materials science and engineering from the Massachusetts Institute of Technology, and B.S. and M.S. degrees from École Polytechnique, France. Before coming to Carnegie Mellon, he worked as a tenured associate professor in the Department of Materials Science and Engineering and the Department of Physics at the Pennsylvania State University with joint appointments in the Penn State Institutes of Energy and the Environment, and the Penn State Materials Research Institute. His awards include the Presidential Early Career Award for Scientists and Engineers (PECASE), Wilson Teaching Excellence Award, Montgomery-Mitchell Teaching Innovation Award, Corning Chair in Materials Science and Engineering, and the National Science Foundation Faculty Early Career Development Program (CAREER) Award. His research focuses on developing and applying predictive computational models and machine-learning methods to maximize the performance of materials for energy conversion and storage. His research stands at the frontier between materials science, condensed matter physics, applied mathematics, and computer science with the ultimate goal of breaking down the complexity of materials problems and guiding the development of energy technologies.
Publications
Aiden Ross, Mohamed S. M. M. Ali, Akash Saha, Rui Zu, Venkatraman Gopalan, Ismaila Dabo, Long-Qing Chen
Thermodynamic theory of linear optical and electro-optical properties of ferroelectrics
Physical Review B 111
(2025)
Alireza Sepehrinezhad, Steven M. Baksa, Ismaila Dabo, Adri C.T. van Duin
ReaxFF Reactive Force Field for Exploring Electronically Switchable Polarization in Zn1–xMgxO Ferroelectric Semiconductors
The Journal of Physical Chemistry C 128
(2024)
A. Dana, L. Mu, S. Gelin, S.B. Sinnott, I. Dabo
Cluster expansion by transfer learning for phase stability predictions
Computational Materials Science 242
(2024)
Rowan R. Katzbaer, Simon Gelin, Monica J. Theibault, Mohammed M. Khan, Cierra Chandler, Nicola Colonna, Zhiqiang Mao, Héctor D. Abruña, Ismaila Dabo, Raymond E. Schaak
Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides
The Journal of Physical Chemistry C 128
(2024)
Matthew Webb, Mike Gerhart, Steven Baksa, Simon Gelin, Avery-Ryan Ansbro, Peter B. Meisenheimer, Tony Chiang, Jon-Paul Maria, Ismaila Dabo, Christina M. Rost, John T. Heron
High temperature stability of entropy-stabilized oxide (MgCoNiCuZn)0.2O in air
Applied Physics Letters 124
(2024)
Stephen Holoviak, Ismaila Dabo, Susan Sinnott
Simulation of Electrochemical Oxidation in Aqueous Environments under Applied Voltage Using Classical Molecular Dynamics
The Journal of Physical Chemistry A 128
(2024)
Connor R. McCormick, Steven M. Baksa, Joseph M. Veglak, Ismaila Dabo, Raymond E. Schaak
Chemical Insights into the Formation of Metastable Zinc Cobalt Sulfide Solid-Solution Nanoparticles through Simultaneous Multi-Cation Exchange
Chemistry of Materials 35
(2023)
Sebastian Calderon, John Hayden, Steven M. Baksa, William Tzou, Susan Trolier-McKinstry, Ismaila Dabo, Jon-Paul Maria, Elizabeth C. Dickey
Atomic-scale polarization switching in wurtzite ferroelectrics
Science 380
(2023)
Shannon McGee, Andres Fest, Cierra Chandler, Nabila N. Nova, Yu Lei, James Goff, Susan B. Sinnott, Ismaila Dabo, Mauricio Terrones, Lauren D. Zarzar
Direct Laser Writing of Multimetal Bifunctional Catalysts for Overall Water Splitting
ACS Applied Energy Materials 6
(2023)
Rowan R. Katzbaer, Francisco Marques dos Santos Vieira, Ismaila Dabo, Zhiqiang Mao, Raymond E. Schaak
Band Gap Narrowing in a High-Entropy Spinel Oxide Semiconductor for Enhanced Oxygen Evolution Catalysis
Journal of the American Chemical Society 145
(2023)
Devon A. Eichfeld, Weinan Chen, Ismaila Dabo, Brian M. Foley, Bladimir Ramos-Alvarado
Thermal rectification in thin film metalattice structures: A computational study
Journal of Applied Physics 133
(2023)
Katheryn A. Penrod, Maximiliano Aldo Burgess, Dooman Akbarian, Ismaila Dabo, W. H. Hunter Woodward, Adri C. T. van Duin
Using C-DFT to develop an e-ReaxFF force field for acetophenone radical anion
The Journal of Chemical Physics 155
(2021)
James M. Goff, Francisco Marques dos Santos Vieira, Nathan D. Keilbart, Yasuaki Okada, Ismaila Dabo
Predicting the Pseudocapacitive Windows for MXene Electrodes with Voltage-Dependent Cluster Expansion Models
ACS Applied Energy Materials 4
(2021)
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong, Iurii Timrov, Ismaila Dabo
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Applied Sciences 11
(2021)
Yihuang Xiong, Weinan Chen, Wenbo Guo, Hua Wei, Ismaila Dabo
Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides
Physical Chemistry Chemical Physics 23
(2021)
Kayla A. Cooley, Nathan Keilbart, James G. Champlain, Laura B. Ruppalt, Timothy N. Walter, Ismaila Dabo, Suzanne E. Mohney
First-principles study and experimental characterization of metal incorporation in germanium telluride
Journal of Applied Physics 128
(2020)
Robert W. Lord, Julian Fanghanel, Cameron F. Holder, Ismaila Dabo, Raymond E. Schaak
Colloidal Nanoparticles of a Metastable Copper Selenide Phase with Near-Infrared Plasmon Resonance
Chemistry of Materials 32
(2020)
Cameron F. Holder, Julian Fanghanel, Yihuang Xiong, Ismaila Dabo, Raymond E. Schaak
Phase-Selective Solution Synthesis of Perovskite-Related Cesium Cadmium Chloride Nanoparticles
Inorganic Chemistry 59
(2020)
Robert Slapikas, Ismaila Dabo, Susan B. Sinnott
Optimized utilization of COMB3 reactive potentials in LAMMPS
The Journal of Chemical Physics 152
(2020)
James M. Goff, Susan B. Sinnott, Ismaila Dabo
Effects of surface charge and cluster size on the electrochemical dissolution of platinum nanoparticles using COMB3 and continuum electrolyte models
The Journal of Chemical Physics 152
(2020)
Christopher Grieco, Grayson S. Doucette, Kyle T. Munson, John R. Swartzfager, Jason M. Munro, John E. Anthony, Ismaila Dabo, John B. Asbury
Vibrational probe of the origin of singlet exciton fission in TIPS-pentacene solutions
The Journal of Chemical Physics 151
(2019)
Quinn Campbell, Ismaila Dabo
Electrochemical stability and light-harvesting ability of silicon photoelectrodes in aqueous environments
The Journal of Chemical Physics 151
(2019)
Marc Ong, David M. Guzman, Quinn Campbell, Ismaila Dabo, Radi A. Jishi
BaZrSe3: Ab initio study of anion substitution for bandgap tuning in a chalcogenide material
Journal of Applied Physics 125
(2019)
Stephen E. Weitzner, Ismaila Dabo
Voltage effects on the stability of Pd ensembles in Pd–Au/Au(111) surface alloys
The Journal of Chemical Physics 150
(2018)
Vincent S. Liu, Brian K. VanLeeuwen, Jason M. Munro, Haricharan Padmanabhan, Ismaila Dabo, Venkatraman Gopalan, Daniel B. Litvin
Spatio-temporal symmetry – crystallographic point groups with time translations and time inversion
Acta Crystallographica Section A Foundations and Advances 74
(2018)
Jorge N. Hernandez-Charpak, Joshua L. Knobloch, Begoña Abad Mayor, Travis Frazer, Henry Kapteyn, Margaret Murnane, H. Cheng, A. Grede, N. Giebink, T. Mallouk, P. Mahale, W. Chen, Y. Xiong, I. Dabo, V. Crespi, D. Talreja, V. Gopalan, J. Badding
Nanoscale surface phononic crystals for characterization of complex and periodic materials using extreme ultraviolet light
Health Monitoring of Structural and Biological Systems XII
(2018)
A. K. Saha, P. Sharma, I. Dabo, S. Datta, S. K. Gupta
Ferroelectric transistor model based on self-consistent solution of 2D Poisson's, non-equilibrium Green's function and multi-domain Landau Khalatnikov equations
2017 IEEE International Electron Devices Meeting (IEDM)
(2017)
Stephen E. Weitzner, Ismaila Dabo
Voltage-dependent cluster expansion for electrified solid-liquid interfaces: Application to the electrochemical deposition of transition metals
Physical Review B 96
(2017)
Christopher Grieco, Grayson S. Doucette, Jason M. Munro, Eric R. Kennehan, Youngmin Lee, Adam Rimshaw, Marcia M. Payne, Nichole Wonderling, John E. Anthony, Ismaila Dabo, Enrique D. Gomez, John B. Asbury
Triplet Transfer Mediates Triplet Pair Separation during Singlet Fission in 6,13‐Bis(triisopropylsilylethynyl)‐Pentacene
Advanced Functional Materials 27
(2017)
Quinn Campbell, Ismaila Dabo
Quantum-continuum calculation of the surface states and electrical response of silicon in solution
Physical Review B 95
(2017)
Nathan Keilbart, Yasuaki Okada, Aion Feehan, Shin'ichi Higai, Ismaila Dabo
Quantum-continuum simulation of the electrochemical response of pseudocapacitor electrodes under realistic conditions
Physical Review B 95
(2017)
Xiaoyu Ji, Nicolas Poilvert, Wenjun Liu, Yihuang Xiong, Hiu Yan Cheng, John V. Badding, Ismaila Dabo, Venkatraman Gopalan
A silicon microwire under a three-dimensional anisotropic tensile stress
Applied Physics Letters 110
(2017)
Du Sun, Yihuang Xiong, Yifan Sun, Ismaila Dabo, Raymond E. Schaak
Solution-Synthesized In4SnSe4 Semiconductor Microwires with a Direct Band Gap
Chemistry of Materials 29
(2017)
Stephen E. Weitzner, Ismaila Dabo
Quantum–continuum simulation of underpotential deposition at electrified metal–solution interfaces
npj Computational Materials 3
(2017)
Xiaoyu Ji, Shiming Lei, Shih-Ying Yu, Hiu Yan Cheng, Wenjun Liu, Nicolas Poilvert, Yihuang Xiong, Ismaila Dabo, Suzanne E. Mohney, John V. Badding, Venkatraman Gopalan
Single-Crystal Silicon Optical Fiber by Direct Laser Crystallization
ACS Photonics 4
(2016)
Keiko Sasaki, Kenta Toshiyuki, Keiko Ideta, Hajime Miki, Tsuyoshi Hirajima, Jin Miyawaki, Mitsuhiro Murayama, Ismaila Dabo
Removal mechanism of high concentration borate by co-precipitation with hydroxyapatite
Journal of Environmental Chemical Engineering 4
(2016)
Ngoc Linh Nguyen, Giovanni Borghi, Andrea Ferretti, Ismaila Dabo, Nicola Marzari
First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals
Physical Review Letters 114
(2015)
Nicolas Poilvert, Giovanni Borghi, Ngoc Linh Nguyen, Nathan Daniel Keilbart, Kevin Wang, Ismaila Dabo
Koopmans-Compliant Self-Interaction Corrections
Advances In Atomic, Molecular, and Optical Physics
(2015)
Giovanni Borghi, Andrea Ferretti, Ngoc Linh Nguyen, Ismaila Dabo, Nicola Marzari
Koopmans-compliant functionals and their performance against reference molecular data
Physical Review B 90
(2014)
Andrea Ferretti, Ismaila Dabo, Matteo Cococcioni, Nicola Marzari
Bridging density-functional and many-body perturbation theory: Orbital-density dependence in electronic-structure functionals
Physical Review B 89
(2014)
Nicéphore Bonnet, Ismaila Dabo, Nicola Marzari
Chemisorbed Molecules under Potential Bias: Detailed Insights from First-Principles Vibrational Spectroscopies
Electrochimica Acta 121
(2014)
Ismaila Dabo, Andrea Ferretti, Nicola Marzari
Piecewise Linearity and Spectroscopic Properties from Koopmans-Compliant Functionals
Topics in Current Chemistry
(2014)
Ismaila Dabo, Andrea Ferretti, Cheol-Hwan Park, Nicolas Poilvert, Yanli Li, Matteo Cococcioni, Nicola Marzari
Donor and acceptor levels of organic photovoltaic compounds from first principles
Phys. Chem. Chem. Phys. 15
(2013)
Burak Himmetoglu, Alex Marchenko, Ismaïla Dabo, Matteo Cococcioni
Role of electronic localization in the phosphorescence of iridium sensitizing dyes
The Journal of Chemical Physics 137
(2012)
Ismaila Dabo
Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions
Physical Review B 86
(2012)
Marc Blanchard, Guillaume Morin, Michele Lazzeri, Etienne Balan, Ismaïla Dabo
First-principles simulation of arsenate adsorption on the (11 ¯
Geochimica et Cosmochimica Acta 86
(2012)
Oliviero Andreussi, Ismaila Dabo, Nicola Marzari
Revised self-consistent continuum solvation in electronic-structure calculations
The Journal of Chemical Physics 136
(2012)
Ismaila Dabo, Boris Kozinsky, Nicholas E. Singh-Miller, Nicola Marzari
Erratum: Electrostatics in periodic boundary conditions and real-space corrections [Phys. Rev. B77, 115139 (2008)]
Physical Review B 84
(2011)
Yanli Li, Ismaila Dabo
Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
Physical Review B 84
(2011)
Ismaila Dabo, Andrea Ferretti, Nicolas Poilvert, Yanli Li, Nicola Marzari, Matteo Cococcioni
Koopmans’ condition for density-functional theory
Physical Review B 82
(2010)
Ismaila Dabo, Yanli Li, Nicéphore Bonnet, Nicola Marzari
Ab Initio Electrochemical Properties of Electrode Surfaces
Fuel Cell Science
(2010)
Paolo Giannozzi, Stefano Baroni, Nicola Bonini, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Guido L Chiarotti, Matteo Cococcioni, Ismaila Dabo, Andrea Dal Corso, Stefano de Gironcoli, Stefano Fabris, Guido Fratesi, Ralph Gebauer, Uwe Gerstmann, Christos Gougoussis, Anton Kokalj, Michele Lazzeri, Layla Martin-Samos, Nicola Marzari, Francesco Mauri, Riccardo Mazzarello, Stefano Paolini, Alfredo Pasquarello, Lorenzo Paulatto, Carlo Sbraccia, Sandro Scandolo, Gabriele Sclauzero, Ari P Seitsonen, Alexander Smogunov, Paolo Umari, Renata M Wentzcovitch
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Journal of Physics: Condensed Matter 21
(2009)
Ismaila Dabo, Boris Kozinsky, Nicholas E. Singh-Miller, Nicola Marzari
Electrostatics in periodic boundary conditions and real-space corrections
Physical Review B 77
(2008)
Ismaila Dabo, Andrzej Wieckowski, Nicola Marzari
Vibrational Recognition of Adsorption Sites for CO on Platinum and Platinum−Ruthenium Surfaces
Journal of the American Chemical Society 129
(2007)
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Ismaila
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