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The Journal of Physical Chemistry Letters|December 15, 2025
A Meta-Generalized Gradient Approximation for the Cavity-Dependent Exchange-Correlation Interaction in Strongly Coupled Light-Matter SystemsDaniel Mejia-Rodriguez, Niranjan GovindJournal of Chemical Theory and Computation|July 11, 2022
Basis Set Selection for Molecular Core-Level GW CalculationsDaniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà, et al.Journal of Chemical Theory and Computation|December 2, 2021
Scalable Molecular GW Calculations: Valence and Core SpectraDaniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà, et al.Journal of Computational Chemistry|January 31, 2025
Projector-Based Quantum Embedding Study of Iron ComplexesJonathan M Waldrop, Ajay Panyala, Daniel Mejia-Rodriguez, et al.The Journal of Physical Chemistry. A|November 8, 2023
G0W0 Ionization Potentials of First-Row Transition Metal Aqua IonsDaniel Mejia-Rodriguez, Alexander A Kunitsa, John L Fulton, et al.Journal of Chemical Theory and Computation|December 15, 2025
Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex SystemsNicholas P Bauman, Himadri Pathak, Marcus D Liebenthal, et al.Journal of Chemical Theory and Computation|November 20, 2015
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional TheoryKenneth Lopata, Niranjan GovindThe Journal of Physical Chemistry. A|August 15, 2009
Excited states of DNA base pairs using long-range corrected time-dependent density functional theoryLasse Jensen, Niranjan GovindJournal of Chemical Theory and Computation|November 27, 2015
Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and ChromophoresKenneth Lopata, Niranjan GovindThe Journal of Physical Chemistry. A|June 20, 2008
Toward understanding the nature of internal rotation barriers with a new energy partition scheme: ethane and n-butaneShubin Liu, Niranjan GovindPageof 15