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Daniel Mejia Rodriguez

Computational Scientist

Pacific Northwest National Laboratory

United States

Research Interests

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Articles (18)

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2026

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2026

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2026

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2024

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2023

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2023

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2023

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2023

Collaborators (13)

Hoshin Kim

Computational Scientist

Pacific Northwest National Laboratory

UNITED STATES

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Song Feng

Assistant Professor

Baylor University

UNITED STATES

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Jonathan Foley

Associate Professor

University of North Carolina at Charlotte

UNITED STATES

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Wei-Jun Qian

Staff Scientist

Pacific Northwest National Laboratory

UNITED STATES

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Pavlo Bohutskyi

Joint Faculty

Washington State University

UNITED STATES

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Theresa Windus

Iowa State University

UNITED STATES

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Margaret S. Cheung

University of Washington

UNITED STATES

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Fernando D. Vila

University of Washington

UNITED STATES

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Carine Clavaguéra

Senior Researcher

CNRS

FRANCE

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Jochen Autschbach

University at Buffalo

UNITED STATES

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Abhishek Bagusetty

Argonne National Laboratory

UNITED STATES

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Niranjan Govind

Scientist

Pacific Northwest National Laboratory

UNITED STATES

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Mohammadhasan Dinpajooh

Staff Scientist

Pacific Northwest National Laboratory

UNITED STATES

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Daniel Mejia Rodriguez

Research Interests

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Articles (18)

Thiol post‐translational modifications modulate allosteric regulation of the OpcA–G6PDH complex through conformational gate control

Modeling the behavior of concentrated aqueous HNO3 using machine learning interatomic potentials

How Accurately Can We Describe Spin Crossover?

Correction to “Negative Ion Photoelectron Spectroscopy of Exotic Gaseous Iron-Cyanide Dianions [Fe(CN)n]2– (n = 4–6): Experiment and Many-Body Perturbation Theory”

Negative Ion Photoelectron Spectroscopy of Exotic Gaseous Iron-Cyanide Dianions [Fe(CN)n]2– (n = 4–6): Experiment and Many-Body Perturbation Theory

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

PTM-Psi on the Cloud: A Cloud-Compatible Workflow for Scalable, High-Throughput Simulation of Post-Translational Modifications in Protein Complexes

A Meta-Generalized Gradient Approximation for the Cavity-Dependent Exchange-Correlation Interaction in Strongly Coupled Light–Matter Systems

Recent Improvements to the NWChem COSMO Module

Erratum: Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals [Phys. Rev. A 96 , 052512 (2017)]

Projector‐Based Quantum Embedding Study of Iron Complexes

Cavity Quantum Electrodynamics Complete Active Space Configuration Interaction Theory

Electronic structure simulations in the cloud computing environment

Exploiting a derivative discontinuity estimate for accurate G0W0 ionization potentials and electron affinities

NWChem: Recent and Ongoing Developments

Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches

PTM‐Psi: A python package to facilitate the computational investigation of post‐translational modification on protein structures and their impacts on dynamics and functions

G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions

Collaborators (13)

Hoshin Kim

Song Feng

Jonathan Foley

Wei-Jun Qian

Pavlo Bohutskyi

Theresa Windus

Margaret S. Cheung

Fernando D. Vila

Carine Clavaguéra

Jochen Autschbach

Abhishek Bagusetty

Niranjan Govind

Mohammadhasan Dinpajooh

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