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Surface Induced Phenytoin Polymorph. 1. Full Structure Solution by Combining Grazing Incidence X-ray Diffraction and Crystal Structure Prediction.
Cryst Growth Des. 2019 Nov 6;19(11):6058-6066. doi: 10.1021/acs.cgd.9b00857. Epub 2019 Sep 17.
Cryst Growth Des. 2019.
PMID: 31728132
Free PMC article.
Surface Induced Phenytoin Polymorph. 2. Structure Validation by Comparing Experimental and Density Functional Theory Raman Spectra.
Giunchi A, Rivalta A, Bedoya-Martínez N, Schrode B, Braun DE, Werzer O, Venuti E, Della Valle RG.
Giunchi A, et al. Among authors: bedoya martinez n.
Cryst Growth Des. 2019 Nov 6;19(11):6067-6073. doi: 10.1021/acs.cgd.9b00863. Epub 2019 Sep 18.
Cryst Growth Des. 2019.
PMID: 33828438
Free PMC article.
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DFT-Assisted Polymorph Identification from Lattice Raman Fingerprinting.
Bedoya-Martínez N, Schrode B, Jones AOF, Salzillo T, Ruzié C, Demitri N, Geerts YH, Venuti E, Della Valle RG, Zojer E, Resel R.
Bedoya-Martínez N, et al.
J Phys Chem Lett. 2017 Aug 3;8(15):3690-3695. doi: 10.1021/acs.jpclett.7b01634. Epub 2017 Jul 26.
J Phys Chem Lett. 2017.
PMID: 28731723
Free PMC article.
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Toward a Reliable Description of the Lattice Vibrations in Organic Molecular Crystals: The Impact of van der Waals Interactions.
Bedoya-Martínez N, Giunchi A, Salzillo T, Venuti E, Della Valle RG, Zojer E.
Bedoya-Martínez N, et al.
J Chem Theory Comput. 2018 Aug 14;14(8):4380-4390. doi: 10.1021/acs.jctc.8b00484. Epub 2018 Aug 2.
J Chem Theory Comput. 2018.
PMID: 30021070
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Indexing of grazing-incidence X-ray diffraction patterns: the case of fibre-textured thin films.
Simbrunner J, Simbrunner C, Schrode B, Röthel C, Bedoya-Martinez N, Salzmann I, Resel R.
Simbrunner J, et al. Among authors: bedoya martinez n.
Acta Crystallogr A Found Adv. 2018 Jul 1;74(Pt 4):373-387. doi: 10.1107/S2053273318006629. Epub 2018 Jul 5.
Acta Crystallogr A Found Adv. 2018.
PMID: 29978847
Free PMC article.
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Evaluating Computational Shortcuts in Supercell-Based Phonon Calculations of Molecular Crystals: The Instructive Case of Naphthalene.
Kamencek T, Wieser S, Kojima H, Bedoya-Martínez N, Dürholt JP, Schmid R, Zojer E.
Kamencek T, et al. Among authors: bedoya martinez n.
J Chem Theory Comput. 2020 Apr 14;16(4):2716-2735. doi: 10.1021/acs.jctc.0c00119. Epub 2020 Mar 24.
J Chem Theory Comput. 2020.
PMID: 32155063
Free PMC article.
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Exploring the Impact of the Linker Length on Heat Transport in Metal-Organic Frameworks.
Wieser S, Kamencek T, Schmid R, Bedoya-Martínez N, Zojer E.
Wieser S, et al. Among authors: bedoya martinez n.
Nanomaterials (Basel). 2022 Jun 22;12(13):2142. doi: 10.3390/nano12132142.
Nanomaterials (Basel). 2022.
PMID: 35807978
Free PMC article.
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