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The Challenge of ab Initio Calculations in Small Neon Clusters.
Chemphyschem. 2023 Dec 14;24(24):e202300485. doi: 10.1002/cphc.202300485. Epub 2023 Oct 26.
Chemphyschem. 2023.
PMID: 37746771
Toward a Computational NMR Procedure for Modeling Dipeptide Side-Chain Conformation.
San Fabián J, Ema I, Omar S, García de la Vega JM.
San Fabián J, et al. Among authors: ema i.
J Chem Inf Model. 2021 Dec 27;61(12):6012-6023. doi: 10.1021/acs.jcim.1c00773. Epub 2021 Nov 11.
J Chem Inf Model. 2021.
PMID: 34762416
Free PMC article.
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DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules.
Kumar A, Yeole SD, Gadre SR, López R, Rico JF, Ramírez G, Ema I, Zorrilla D.
Kumar A, et al. Among authors: ema i.
J Comput Chem. 2015 Dec 5;36(31):2350-9. doi: 10.1002/jcc.24212.
J Comput Chem. 2015.
PMID: 26505259
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Improved partition-expansion of two-center distributions involving Slater functions.
López R, Ramírez G, Ema I, Fernández Rico J.
López R, et al. Among authors: ema i.
J Comput Chem. 2013 Aug 5;34(21):1800-9. doi: 10.1002/jcc.23306. Epub 2013 May 24.
J Comput Chem. 2013.
PMID: 23702966
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Chemical Notions from the Electron Density.
Rico JF, López R, Ema I, Ramírez G.
Rico JF, et al. Among authors: ema i.
J Chem Theory Comput. 2005 Nov;1(6):1083-95. doi: 10.1021/ct0500951.
J Chem Theory Comput. 2005.
PMID: 26631652
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