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Environmental Science & Technology|March 24, 2023
Computational Studies of Rubber Ozonation Explain the Effectiveness of 6PPD as an Antidegradant and the Mechanism of Its Quinone FormationElliot Rossomme, William M Hart-Cooper, William J Orts, et al.The Journal of Physical Chemistry. A|September 4, 2024
The Role of Spin-Orbit Coupling in the Linear Absorption Spectrum and Intersystem Crossing Rate Coefficients of Ruthenium Polypyridyl DyesJustin J Talbot, Thomas P Cheshire, Stephen J Cotton, et al.Proceedings of the National Academy of Sciences of the United States of America|October 5, 2017
Mechanistic insights into electrochemical reduction of CO2 over Ag using density functional theory and transport modelsMeenesh R Singh, Jason D Goodpaster, Adam Z Weber, et al.Proceedings of the National Academy of Sciences of the United States of America|March 21, 2007
Charged polycyclic aromatic hydrocarbon clusters and the galactic extended red emissionYoung Min Rhee, Timothy J Lee, Murthy S Gudipati, et al.Journal of Chemical Theory and Computation|July 6, 2024
Real-Space Pseudopotential Method for the Calculation of Third-Row Elements X-ray Photoelectron Spectroscopic SignaturesLiping Liu, Qiang Xu, Leonardo Dos Anjos Cunha, et al.Journal of Chemical Theory and Computation|October 7, 2025
Gaussian-Based Periodic Grand Canonical Density Functional Theory with Implicit Solvation for Computational ElectrochemistryAnton Z Ni, Adam Rettig, Joonho LeeThe Journal of Chemical Physics|October 1, 2025
On the discretization error of the discrete generalized quantum master equationRuojing Peng, Lachlan P Lindoy, Joonho LeeNature Communications|September 15, 2024
Unified framework for open quantum dynamics with memoryFelix Ivander, Lachlan P Lindoy, Joonho LeeJournal of Chemical Theory and Computation|February 15, 2022
Compressing Many-Body Fermion Operators under Unitary ConstraintsNicholas C Rubin, Joonho Lee, Ryan BabbushMaterials (Basel, Switzerland)|June 2, 2021
Phase Diagram of Binary Alloy Nanoparticles under High PressureHan Gyeol Kim, Joonho Lee, Guy MakovPageof 739