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Physical Review Letters|October 12, 2025
Carrier Localization and Spontaneous Formation of Two-Dimensional Polarization Domain in Halide PerovskitesAndrew Grieder, Marcos Calegari Andrade, Hiroyuki Takenaka, et al.
The Journal of Physical Chemistry Letters|December 15, 2017
Integrating Ab Initio Simulations and X-ray Photoelectron Spectroscopy: Toward A Realistic Description of Oxidized Solid/Liquid InterfacesTuan Anh Pham, Xueqiang Zhang, Brandon C Wood, et al.
Angewandte Chemie (International Ed. in English)|January 27, 2015
Determination of phase stability of elemental boronMary Anne White, Anthony B Cerqueira, Catherine A Whitman, et al.
ACS Applied Materials & Interfaces|June 6, 2024
Confinement Effects on Proton Transfer in TiO2 Nanopores from Machine Learning Potential Molecular Dynamics SimulationsHyuna Kwon, Marcos F Calegari Andrade, Shane Ardo, et al.
The Journal of Physical Chemistry Letters|July 6, 2021
Enhancing Defect Tolerance with Ligands at the Surface of Lead Halide PerovskitesTyler J Smart, Hiroyuki Takenaka, Tuan Anh Pham, et al.
ACS Nano|May 18, 2026
Direct Ab Initio Simulation of the Synthesis of BaZrO3 and the Microstructure Impacts on Proton TransportRhys J Bunting, Reetam Paul, Nikhil Rampal, et al.
Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics|November 7, 2014
Dynamics of charge clouds ejected from laser-induced warm dense gold nanofilmsJun Zhou, Alfredo A Correa, Junjie Li, et al.
Journal of Chemical Theory and Computation|November 2, 2021
Inq, a Modern GPU-Accelerated Computational Framework for (Time-Dependent) Density Functional TheoryXavier Andrade, Chaitanya Das Pemmaraju, Alexey Kartsev, et al.
ACS Applied Materials & Interfaces|May 19, 2026
How Silica Surface Chemistry Modulates Interfacial Water: Insights from Machine Learning Molecular DynamicsCong Huy Pham, Margaret L Berrens, Marcos F Calegari Andrade, et al.
Nature Materials|April 6, 2021
Development of a photoelectrochemically self-improving Si/GaN photocathode for efficient and durable H2 productionGuosong Zeng, Tuan Anh Pham, Srinivas Vanka, et al.
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