Publications (43)
Data-driven analysis of the electronic-structure factors controlling the work functions of perovskite oxides
Yihuang Xiong, Weinan Chen, Wenbo Guo +2
Quantum-continuum simulation of underpotential deposition at electrified metal-solution interfaces
Stephen E. Weitzner, Ismaila Dabo
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Nicole E. Kirchner-Hall, Wayne Zhao, Yihuang Xiong +2
Vibrational Recognition of Adsorption Sites for Carbon Monoxide on Platinum and Platinum-Ruthenium Surfaces
Ismaila Dabo, Andrzej Wieckowski, Nicola Marzari
Chemically-Disordered Transparent Conductive Perovskites with High Crystalline Fidelity
Saeed S. I. Almishal, Pat Kezer, Yasuyuki Iwabuchi +16
Influence of surface restructuring on the activity of SrTiO3 photoelectrodes for photocatalytic hydrogen reduction
Yihuang Xiong, Ismaila Dabo
Photoemission Spectroscopy and Orbital Imaging from Koopmans-Compliant Functionals
Ngoc Linh Nguyen, Giovanni Borghi, Andrea Ferretti +2
Thermodynamic stabilization and electronic effects of oxygen vacancies at BiFeO neutral ferroelectric domain walls
Guo-Dong Zhao, Ismaila Dabo, Long-Qing Chen
Voltage-dependent reconstruction of layered BiWO and BiMoO photocatalysts and its influence on charge separation for water splitting
Quinn Campbell, Daniel Fisher, Ismaila Dabo
DiSPy: Implementation of Distortion Symmetry for the Nudged Elastic Band Method
Jason M. Munro, Vincent S. Liu, Venkatraman Gopalan +1
Strain fluctuations unlock ferroelectricity in wurtzites
Steven M. Baksa, Simon Gelin, Seda Oturak +8
Electrochemical stability and light-harvesting ability of silicon photoelectrodes in aqueous environments
Quinn Campbell, Ismaila Dabo
Thermodynamic Theory of Linear Optical and Electro-Optic Properties of Ferroelectrics
Aiden Ross, Mohamed S. M. M. Ali, Akash Saha +4
Large Enhancements in Optical and Piezoelectric Properties in Ferroelectric Zn1-xMgxO Thin Films through Engineering Electronic and Ionic Anharmonicities
Rui Zu, Gyunghyun Ryu, Kyle P. Kelley +10
Voltage effects on the stability of Pd ensembles in Pd-Au/Au(111) surface alloys
Stephen E. Weitzner, Ismaila Dabo
Order evolution from a high-entropy matrix: understanding and predicting paths to low temperature equilibrium
Saeed S. I. Almishal, Leixin Miao, Yueze Tan +9
Atomistic understanding of hydrogen coverage on RuO2(110) surface under electrochemical conditions from ab initio statistical thermodynamics
Lei Zhang, Jan Kloppenburg, Chia-Yi Lin +6
Performance of Exchange-Correlation Approximations to Density-Functional Theory for Rare-earth Oxides
Mary Kathleen Caucci, Jacob T. Sivak, Saeed S. I. Almishal +4
Optimized utilization of COMB3 reactive potentials in LAMMPS
Robert Slapikas, Ismaila Dabo, Susan B. Sinnott
Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen
Yihuang Xiong, Quinn T. Campbell, Julian Fanghanel +25
Resilience of gas-phase anharmonicity in the vibrational response of adsorbed carbon monoxide and breakdown under electrical conditions
Ismaila Dabo
Discovery of the Zintl-phosphide BaCdP as a long carrier lifetime and stable solar absorber
Zhenkun Yuan, Diana Dahliah, Muhammad Rubaiat Hasan +17
A new symmetry-based framework for discovering minimum energy pathways
Jason M. Munro, Hirofumi Akamatsu, Haricharan Padmanabhan +6
Quantifying multi-point ordering in alloys
James M. Goff, Bryant Y. Li, Susan B. Sinnott +1
Achieving Minimal Heat Conductivity by Ballistic Confinement in Phononic Metalattices
Weinan Chen, Disha Talreja, Devon Eichfeld +14
Koopmans-compliant functionals and their performance against reference molecular data
Giovanni Borghi, Andrea Ferretti, Ngoc Linh Nguyen +2
Role of electronic localization in the phosphorescence of iridium sensitizing dyes
Burak Himmetoglu, Alex Marchenko, Ismaila Dabo +1
Revised self-consistent continuum solvation in electronic-structure calculations
Oliviero Andreussi, Ismaila Dabo, Nicola Marzari
Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory
Yi Wang, Yihuang Xiong, Tiannan Yang +6
Predicting the pseudocapacitive windows for MXene electrodes with voltage-dependent cluster expansion models
James M. Goff, Francisco Marques dos Santos Vieira, Nathan D. Keilbart +2
Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations
Yanli Li, Ismaila Dabo
Antisymmetry: Fundamentals and Applications
Hari Padmanabhan, Jason M. Munro, Ismaila Dabo +1
koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
Edward Linscott, Nicola Colonna, Riccardo De Gennaro +5
Photo-physics and electronic structure of lateral graphene/MoS2 and metal/MoS2 junctions
Shruti Subramanian, Quinn T. Campbell, Simon Moser +18
Variational Minimization of Orbital-dependent Density Functionals
Cheol-Hwan Park, Andrea Ferretti, Ismaila Dabo +2
Koopmans' condition for density-functional theory
Ismaila Dabo, Andrea Ferretti, Nicolas Poilvert +3
Electrostatics in Periodic Boundary Conditions and Real-space Corrections
Ismaila Dabo, Boris Kozinsky, Nicholas E. Singh-Miller +1
Nudged Elastic Membranes for Constructing Reduced Two-Dimensional Potential Energy Surfaces
Uday Sankar Manoj, Nicole Drew, Ismaila Dabo +1
Quantum-continuum calculation of the surface states and electrical response of silicon in solution
Quinn Campbell, Ismaila Dabo
Ternary oxides of - and -block metals for photocatalytic solar-to-hydrogen conversion
Simon Gelin, Nicole E. Kirchner-Hall, Rowan R. Katzbaer +13
Donor and acceptor levels of organic photovoltaic compounds from first principles
Ismaila Dabo, Andrea Ferretti, Cheol-Hwan Park +4
Quantum-continuum simulation of the electrochemical response of pseudocapacitor electrodes from realistic conditions
Nathan Keilbart, Yasuaki Okada, Aion Feehan +2
Voltage-dependent cluster expansion for electrified solid-liquid interfaces: Application to the electrochemical deposition of transition metals
Stephen E. Weitzner, Ismaila Dabo