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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 Systems
Daniel Mejia-Rodriguez, Niranjan Govind
Journal of Chemical Theory and Computation
|
July 11, 2022
Basis Set Selection for Molecular Core-Level <i>GW</i> Calculations
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà, et al.
Journal of Chemical Theory and Computation
|
December 2, 2021
Scalable Molecular GW Calculations: Valence and Core Spectra
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà, et al.
Journal of Computational Chemistry
|
January 31, 2025
Projector-Based Quantum Embedding Study of Iron Complexes
Jonathan M Waldrop, Ajay Panyala, Daniel Mejia-Rodriguez, et al.
The Journal of Physical Chemistry. A
|
November 8, 2023
<i>G</i><sub>0</sub><i>W</i><sub>0</sub> Ionization Potentials of First-Row Transition Metal Aqua Ions
Daniel Mejia-Rodriguez, Alexander A Kunitsa, John L Fulton, et al.
Journal of Chemical Information and Modeling
|
October 3, 2025
PTM-Psi on the Cloud: A Cloud-Compatible Workflow for Scalable, High-Throughput Simulation of Post-Translational Modifications in Protein Complexes
Suman Samantray, Margot Lockwood, Amity Andersen, et al.
Journal of Chemical Theory and Computation
|
December 15, 2025
Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems
Nicholas P Bauman, Himadri Pathak, Marcus D Liebenthal, et al.
Protein Science : a Publication of the Protein Society
|
April 13, 2026
Thiol post-translational modifications modulate allosteric regulation of the OpcA-G6PDH complex through conformational gate control
Hoshin Kim, Song Feng, Pavlo Bohutskyi, et al.
Protein Science : a Publication of the Protein Society
|
October 30, 2023
PTM-Psi: A python package to facilitate the computational investigation of post-translational modification on protein structures and their impacts on dynamics and functions
Daniel Mejia-Rodriguez, Hoshin Kim, Natalie Sadler, et al.
The Journal of Chemical Physics
|
January 6, 2026
Modeling the behavior of concentrated aqueous HNO3 using machine learning interatomic potentials
Mohammadhasan Dinpajooh, Michael D Lacount, Scott E Muller, et al.
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Showing results (1-10 of 14) with videos related to
Sort By:
Page
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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 Systems
Daniel Mejia-Rodriguez, Niranjan Govind
Journal of Chemical Theory and Computation
|
July 11, 2022
Basis Set Selection for Molecular Core-Level <i>GW</i> Calculations
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà, et al.
Journal of Chemical Theory and Computation
|
December 2, 2021
Scalable Molecular GW Calculations: Valence and Core Spectra
Daniel Mejia-Rodriguez, Alexander Kunitsa, Edoardo Aprà, et al.
Journal of Computational Chemistry
|
January 31, 2025
Projector-Based Quantum Embedding Study of Iron Complexes
Jonathan M Waldrop, Ajay Panyala, Daniel Mejia-Rodriguez, et al.
The Journal of Physical Chemistry. A
|
November 8, 2023
<i>G</i><sub>0</sub><i>W</i><sub>0</sub> Ionization Potentials of First-Row Transition Metal Aqua Ions
Daniel Mejia-Rodriguez, Alexander A Kunitsa, John L Fulton, et al.
Journal of Chemical Information and Modeling
|
October 3, 2025
PTM-Psi on the Cloud: A Cloud-Compatible Workflow for Scalable, High-Throughput Simulation of Post-Translational Modifications in Protein Complexes
Suman Samantray, Margot Lockwood, Amity Andersen, et al.
Journal of Chemical Theory and Computation
|
December 15, 2025
Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems
Nicholas P Bauman, Himadri Pathak, Marcus D Liebenthal, et al.
Protein Science : a Publication of the Protein Society
|
April 13, 2026
Thiol post-translational modifications modulate allosteric regulation of the OpcA-G6PDH complex through conformational gate control
Hoshin Kim, Song Feng, Pavlo Bohutskyi, et al.
Protein Science : a Publication of the Protein Society
|
October 30, 2023
PTM-Psi: A python package to facilitate the computational investigation of post-translational modification on protein structures and their impacts on dynamics and functions
Daniel Mejia-Rodriguez, Hoshin Kim, Natalie Sadler, et al.
The Journal of Chemical Physics
|
January 6, 2026
Modeling the behavior of concentrated aqueous HNO3 using machine learning interatomic potentials
Mohammadhasan Dinpajooh, Michael D Lacount, Scott E Muller, et al.
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