ARTÍCULOS EN REVISTAS INDEXADAS

2021

17. Morera-Boado, C.; Hidalgo, F.; Zarmiento-García, R.; Noguez, C.* Electronic Structure and

Charge Compensation in AuxAg25-xSR181− (X = 0, 12, 13, 25), AuAg12Au12SR181−, and

AgAu12Ag12SR181− Clusters. J. Nanoparticle Res. 2021, 23 (12), 259. DOI:10.1007/s11051-021-

05366-3

2020

16. Morera-Boado, C.; Gamboa-Suárez, A.; Bernal-Uruchurtu, M. I*.; Hernandez-Lamoneda, R.* Density Functional Study on the Fundamental and Valence Excited States of Dibromine in T , P , and H Clathrate Cages. J. Phys. Chem. A 2020, acs.jpca.0c05360 DOI: 10.1021/acs.jpca.0c05360

2019

15. Morera-Boado, C.; Hidalgo, F.; Noguez, C.* Stability and Electronic Charge Compensation of [Ag 44– x Au x (SR) 30 ] 4– Clusters. J. Phys. Chem. C 2019, 123 (43), 26633–26643 DOI: 10.1021/acs.jpcc.9b06738

14. Castanedo, L. A. M.; Sánchez Lamar, A.; Morera Boado, C.; Nuez Veulens, A. de la; Matta, C. F.* Genoprotection by Complexation: The Case of Phyllanthus Orbicularis K Extract. Comput. Theor. Chem. 2019, 1164, 112555 DOI: 10.1016/j.comptc.2019.112555

2017

13 . Morera-Boado, C.; Hidalgo, F.; Noguez, C.* On the Stability of Noble-Metal Nanoclusters Protected with Thiolate Ligands. EPL (Europhysics Lett. 2017, 119 (5), 56002. DOI: 10.1209/0295-5075/119/56002

2016

12. Morera-Boado, C.*; Martínez González, M.; Miranda-Quintana, R. A.; Suárez, M.; Martínez-Álvarez, R.; Martín, N.; García de la Vega, J. M. Theoretical Study on the Mechanism of the Thermal Retro-Cycloaddition of Isoxazolinofullerenes. J. Phys. Chem. A 2016, 120 (44), 8830–8842. DOI: 10.1021/acs.jpca.6b07297

11. Morera-Boado, C.*; Reyes-Retana, J. A.; Avila, M.; Mikosch, H. First Principle Calculations of the Adsorption of Molecular H2 in Cu[Fe(CN)5NO] Metal Nitroprussides. An Insight into H2–host Interactions. Comput. Mater. Sci. 2016, 117, 54–64. DOI: 10.1016/j.commatsci.2016.01.026

10. Morera-Boado, C.*; Reyes-Retana, J. A.; Avila, M.; Zumeta, I.; Mikosch, H.; Rodríguez, C. First Principle Calculations on the Adsorption of Molecular H 2 in the Largest Pore of Co[Fe(CN) 5 NO] and Ni[Fe(CN) 5 NO] Metal Nitroprussides. Effect of the Charged Cavities on the Adsorption and H 2 -Host Interactions. Comput. Mater. Sci. 2016, 114, 102–111. DOI: 10.1016/j.commatsci.2015.12.019

2015

9. González-Santana, S.; Morera-Boado, C.; Montero-Cabrera, L. A.; Trueba, M.*; Trasatti, S. P. Pyrrolyl–Silicon Compounds as Precursors for Donor–Acceptor Systems Stabilized by Noncovalent Interactions. J. Phys. Chem. A 2015, 119 (27), 7038–7051. DOI: 10.1021/acs.jpca.5b04167

2014

8. Ruíz, A.; Morera-Boado, C.; Almagro, L.; Coro, J.; Maroto, E. E.; Herranz, M. Á.; Filippone, S.; Molero, D.; Martínez-Álvarez, R.; Garcia de la Vega, J. M.; Suárez, M.*; Martín, N.* Dumbbell-Type Fullerene-Steroid Hybrids: A Join Experimental and Theoretical Investigation for Conformational, Configurational, and Circular Dichroism Assignments. J. Org. Chem. 2014, 79 (8), 3473–3486. DOI: 10.1021/jo500178t

7. del Olmo, L.*; Morera-Boado, C.; López, R.; García de la Vega, J. M. Electron Density Analysis of 1-Butyl-3-Methylimidazolium Chloride Ionic Liquid. J. Mol. Model. 2014, 20 (6), 2175. DOI: 10.1007/s00894-014-2175-y

6. Ruiz, A.; Pérez, H.; Morera-Boado, C.; Almagro, L.; da Silva, C. C. P.; Ellena, J.; García de la Vega, J. M.; Martínez-Álvarez, R.; Suárez, M.*; Martín, N.* Unusual Hydrogen Bond Patterns Contributing to Supramolecular Assembly: Conformational Study, Hirshfeld Surface Analysis and Density Functional Calculations of a New Steroid Derivative. CrystEngComm 2014, 16 (33), 7802–7814. DOI: 10.1039/C4CE00709C

2013

5. Pérez-Labrada, K.; Morera, C.; Brouard, I.*; Llerena, R.; Rivera, D. G.* Synthesis and Conformational Study of Triazole-Linked Bis-Spirostanic Conjugates. Tetrahedron Lett. 2013, 54 (12), 1602–1606. DOI: 10.1016/j.tetlet.2013.01.058

2011

4. Pérez-Labrada, K.; Brouard, I.*; Morera, C.; Estévez, F.; Bermejo, J.; Rivera, D. G.* ‘Click’ Synthesis of Triazole-Based Spirostan Saponin Analogs. Tetrahedron 2011, 67 (40), 7713–7727. DOI: 10.1016/j.tet.2011.08.003

2010

3. Morera-Boado, C.; Mora-Diez, N.; Montero-Cabrera, L. A.; Alonso-Becerra, E.; González-Jonte, R. H.; de la Vega, J. M. G.* Interaction of Brassinolide with Essential Amino Acid Residues: A Theoretical Approach. J. Mol. Graph. Model. 2010, 28 (7), 604–611. DOI: 10.1016/j.jmgm.2009.12.006

2009

2. Morera-Boado, C.; Alonso-Becerra, E.*; González-Jonte, R.; Montero-Cabrera, L. A.; García-de-la-Vega, J. M. A Theoretical Approach to the Solvation of Brassinosteroids. J. Mol. Graph. Model. 2009, 27 (5), 600–610. DOI: 10.1016/j.jmgm.2008.09.013

2007

1. Morera-Boado, C.; Alonso-Becerra, E.; Montero-Cabrera, L. A.*; González-Jonte, R. Validation of Performances of Some Semiempirical Hamiltonians for Predicting Molecular Structure Calculation of Natural Brassinosteroids: Towards Understanding Their Biological Activity by Electron Exchange Effects. J. Mol. Struct. THEOCHEM 2007, 819 (1–3), 109–120. DOI: 10.1016/j.theochem.2007.05.034

1. Ceuret Hernández Halis Yenis