PTM‐Psi: A python package to facilitate the computational investigation of post‐translational modification on protein structures and their impacts on dynamics and functions
Mejia‐Rodriguez, Daniel, Kim, Hoshin, Sadler, Natalie, Li, Xiaolu, Bohutskyi, Pavlo, Valiev, Marat, Qian, Wei‐Jun, Cheung, Margaret S.
Published in Protein science (01.12.2023)
Published in Protein science (01.12.2023)
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Journal Article
Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches
Omar, Karwan A., Korsaye, Feven A., Tandiana, Rika, Tolu, Damien, Deviers, Jean, Wu, Xiaojing, Parise, Angela, Alvarez-Ibarra, Aurelio, Moncada, Felix, Pedroza-Montero, Jesus Nain, Mejía-Rodriguez, Daniel, Van-Oanh, Nguyen-Thi, Cailliez, Fabien, Clavaguéra, Carine, Hasnaoui, Karim, de la Lande, Aurélien
Published in The European physical journal. ST, Special topics (01.09.2023)
Published in The European physical journal. ST, Special topics (01.09.2023)
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Journal Article
QM/MM calculations with deMon2k
Salahub, Dennis R, Noskov, Sergei Yu, Lev, Bogdan, Zhang, Rui, Ngo, Van, Goursot, Annick, Calaminici, Patrizia, Köster, Andreas M, Alvarez-Ibarra, Aurelio, Mejía-Rodríguez, Daniel, Řezáč, Jan, Cailliez, Fabien, de la Lande, Aurélien
Published in Molecules (16.03.2015)
Published in Molecules (16.03.2015)
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Book Review
Robust and efficient variational fitting of Fock exchange
Mejía-Rodríguez, Daniel, Köster, Andreas M
Published in The Journal of chemical physics (28.09.2014)
Published in The Journal of chemical physics (28.09.2014)
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Journal Article
Multicomponent density functional theory with density fitting
Mejía-Rodríguez, Daniel, de la Lande, Aurélien
Published in The Journal of chemical physics (07.05.2019)
Published in The Journal of chemical physics (07.05.2019)
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Journal Article
Barriers to predictive high-throughput screening for spin-crossover
Mejía-Rodríguez, Daniel, Albavera-Mata, Angel, Fonseca, Eric, Chen, Dian-Teng, Cheng, H-P., Hennig, Richard G., Trickey, S.B.
Published in Computational materials science (15.04.2022)
Published in Computational materials science (15.04.2022)
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Fully consistent density functional theory determination of the insulator-metal transition boundary in warm dense hydrogen
Hinz, Joshua, Karasiev, Valentin V., Hu, S. X., Zaghoo, Mohamed, Mejía-Rodríguez, Daniel, Trickey, S. B., Calderín, L.
Published in Physical review research (10.09.2020)
Published in Physical review research (10.09.2020)
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Journal Article
Scalable Molecular GW Calculations: Valence and Core Spectra
Mejia-Rodriguez, Daniel, Kunitsa, Alexander, Aprà, Edoardo, Govind, Niranjan
Published in Journal of chemical theory and computation (14.12.2021)
Published in Journal of chemical theory and computation (14.12.2021)
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Journal Article
Basis Set Selection for Molecular Core-Level GW Calculations
Mejia-Rodriguez, Daniel, Kunitsa, Alexander, Aprà, Edoardo, Govind, Niranjan
Published in Journal of chemical theory and computation (09.08.2022)
Published in Journal of chemical theory and computation (09.08.2022)
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Journal Article
G 0 W 0 Ionization Potentials of First-Row Transition Metal Aqua Ions
Mejia-Rodriguez, Daniel, Kunitsa, Alexander A., Fulton, John L., Aprà, Edoardo, Govind, Niranjan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.11.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.11.2023)
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Journal Article
PTM-Psi: A Python package to facilitate the computational investigation of post-translational modification on protein structures and their impacts on dynamics and functions
Cheung, Margaret S., Mejia-Rodriguez, Daniel, Kim, Hoshin, Sadler, Natalie, Li, Xiaolu, Bohutskyi, Pavlo, Valiev, Marat, Qian, Weijun
Published in Biophysical journal (08.02.2024)
Published in Biophysical journal (08.02.2024)
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Journal Article
G0W0 Ionization Potentials of First-Row Transition Metal Aqua Ions
Mejia-Rodriguez, Daniel, Kunitsa, Alexander A, Fulton, John L, Aprà, Edoardo, Govind, Niranjan
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.11.2023)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (23.11.2023)
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Journal Article
PTM‐Psi : A python package to facilitate the computational investigation of p ost‐ t ranslational m odification on p rotein s tructures and their i mpacts on dynamics and functions
Mejia‐Rodriguez, Daniel, Kim, Hoshin, Sadler, Natalie, Li, Xiaolu, Bohutskyi, Pavlo, Valiev, Marat, Qian, Wei‐Jun, Cheung, Margaret S.
Published in Protein science (01.12.2023)
Published in Protein science (01.12.2023)
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