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NWChem: Recent and Ongoing Developments.
Mejia-Rodriguez D, Aprà E, Autschbach J, Bauman NP, Bylaska EJ, Govind N, Hammond JR, Kowalski K, Kunitsa A, Panyala A, Peng B, Rehr JJ, Song H, Tretiak S, Valiev M, Vila FD. Mejia-Rodriguez D, et al. J Chem Theory Comput. 2023 Oct 24;19(20):7077-7096. doi: 10.1021/acs.jctc.3c00421. Epub 2023 Jul 17. J Chem Theory Comput. 2023. PMID: 37458314
QM/MM calculations with deMon2k.
Salahub DR, Noskov SY, Lev B, Zhang R, Ngo V, Goursot A, Calaminici P, Köster AM, Alvarez-Ibarra A, Mejía-Rodríguez D, Řezáč J, Cailliez F, de la Lande A. Salahub DR, et al. Among authors: mejia rodriguez d. Molecules. 2015 Mar 16;20(3):4780-812. doi: 10.3390/molecules20034780. Molecules. 2015. PMID: 25786164 Free PMC article. Review.
Basis Set Selection for Molecular Core-Level GW Calculations.
Mejia-Rodriguez D, Kunitsa A, Aprà E, Govind N. Mejia-Rodriguez D, et al. J Chem Theory Comput. 2022 Aug 9;18(8):4919-4926. doi: 10.1021/acs.jctc.2c00247. Epub 2022 Jul 11. J Chem Theory Comput. 2022. PMID: 35816679
Scalable Molecular GW Calculations: Valence and Core Spectra.
Mejia-Rodriguez D, Kunitsa A, Aprà E, Govind N. Mejia-Rodriguez D, et al. J Chem Theory Comput. 2021 Dec 14;17(12):7504-7517. doi: 10.1021/acs.jctc.1c00738. Epub 2021 Dec 2. J Chem Theory Comput. 2021. PMID: 34855381
Range-Separated Hybrid Functionals with Variational Fitted Exact Exchange.
Delesma FA, Geudtner G, Mejía-Rodríguez D, Calaminici P, Köster AM. Delesma FA, et al. Among authors: mejia rodriguez d. J Chem Theory Comput. 2018 Nov 13;14(11):5608-5616. doi: 10.1021/acs.jctc.8b00436. Epub 2018 Oct 26. J Chem Theory Comput. 2018. PMID: 30351010
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