Area of research
Materials Chemistry · Electrical and Electronic Engineering
Research interest
Research interests include Molecular Junctions and Nanostructures, X-ray Diffraction in Crystallography, Crystallization and Solubility Studies, and 2D Materials and Applications.
Foundations of the Ionization Potential Condition for Localized Electron Removal in Density Functional Theory
Ultrafast spontaneous exciton dissociation via phonon emission in
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Hydration-dependent exciton-phonon coupling in a metal-organic framework photocatalyst
High-throughput computation of electric polarization in solids via Berry flux diagonalization
Automated workflow for non-empirical Wannier-localized optimal tuning of range-separated hybrid functionals
Accelerated data-driven materials science with the Materials Project
Atomate2: modular workflows for materials science
Accelerated data-driven materials science with the Materials Project.
Graphene-driven correlated electronic states in one dimensional defects within WS<sub>2</sub>.
Bulk-Rashba Effect with Suppressed Spin Relaxation in a Polar Phase of Bi<sub>1-</sub> <sub>x</sub>In<sub>1+</sub> <sub>x</sub>O<sub>3</sub>.
Clamping enables enhanced electromechanical responses in antiferroelectric thin films
Clamping enables enhanced electromechanical responses in antiferroelectric thin films.
Candidate ferroelectrics via ab initio high-throughput screening of polar materials
Phonon-Driven Femtosecond Dynamics of Excitons in Crystalline Pentacene from First Principles
Electronic structure and optical properties of halide double perovskites from a Wannier-localized optimally-tuned screened range-separated hybrid functional
Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles
Bidirectional phonon emission in two-dimensional heterostructures triggered by ultrafast charge transfer.
Maximally localized exciton Wannier functions for solids
Carbon Capture Phenomena in Metal-Organic Frameworks with Neural Network Potentials
Stabilizing Au<sup>2+</sup> in a mixed-valence 3D halide perovskite.
WS2 Band Gap Renormalization Induced by Tomonaga Luttinger Liquid Formation in Mirror Twin Boundaries
Room-temperature skyrmion lattice in a layered magnet (Fe <sub>0.5</sub> Co <sub>0.5</sub> ) <sub>5</sub> GeTe <sub>2</sub>
Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings
Imaging gate-tunable Tomonaga–Luttinger liquids in 1H-MoSe2 mirror twin boundaries
Room-temperature skyrmion lattice in a layered magnet (Fe<sub>0.5</sub>Co<sub>0.5</sub>)<sub>5</sub>GeTe<sub>2</sub>.
A room temperature polar magnetic metal
Accelerated Discovery of CH
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Uptake Capacity Metal–Organic Frameworks Using Bayesian Optimization
An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe-Salpeter equation calculations of molecules.
Density of states prediction for materials discovery via contrastive learning from probabilistic embeddings.
Accurate Nonempirical Range-Separated Hybrid van der Waals Density Functional for Complex Molecular Problems, Solids, and Surfaces