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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. Among authors: vila fd. 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
The local electronic structure of alpha-Li3N.
Fister TT, Seidler GT, Shirley EL, Vila FD, Rehr JJ, Nagle KP, Linehan JC, Cross JO. Fister TT, et al. Among authors: vila fd. J Chem Phys. 2008 Jul 28;129(4):044702. doi: 10.1063/1.2949550. J Chem Phys. 2008. PMID: 18681665
Parameter-free calculations of X-ray spectra with FEFF9.
Rehr JJ, Kas JJ, Vila FD, Prange MP, Jorissen K. Rehr JJ, et al. Among authors: vila fd. Phys Chem Chem Phys. 2010 Jun 7;12(21):5503-13. doi: 10.1039/b926434e. Epub 2010 May 6. Phys Chem Chem Phys. 2010. PMID: 20445945
X-ray emission spectroscopy of nitrogen-rich compounds.
Vila FD, Jach T, Elam WT, Rehr JJ, Denlinger JD. Vila FD, et al. J Phys Chem A. 2011 Apr 21;115(15):3243-50. doi: 10.1021/jp108539v. Epub 2011 Mar 31. J Phys Chem A. 2011. PMID: 21452848
38 results