Contact Details

María Eugenia Sandoval-Salinas

Donostia International Physics Center (DIPC)
E-20018 Donostia, Spain
Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona
E-08028 Barcelona, Spain.





  • PhD in Theoretical Chemistry and Computational Modeling (2017-…)
    Universitat de Barcelona
    Thesis project: “Photophysical processes in complex systems”
    Thesis advisor: Dr. David Casanova
  • Research stay  (08/2015-11/2015)
    Euskal Herriko Univertsitatea, Basque Country, Spain.
    Host: Dr. David Casanova Casas
  • M.Sc. in Chemistry (2014-2016)
    Universidad Nacional Autónoma de México (Graduated with honors), Mexico.
    Thesis project: “Theoretical study of energy transfer in the FMO complex”
    Thesis advisor: Dr. Joaquín Barroso Flores
  • B. Sc. in Chemistry (2008-2013)
    Universidad Autónoma del Estado de México, Mexico.
    Thesis project: “Theoretical design of monomolecular drug carriers using Calix[n]arenes                                 like host molecules for the anticancer drug IMATNIB”
    Thesis advisor: Dr. Joaquín Barroso Flores


Conferences and Workshops

  • Second International Vigo Meeting on Advanced Computational Chemistry, Vigo, Spain, 2019. (Oral communication)
  • Second Transborder QuantumChemPhys Lab Meeting, Baiona, France, 2018. (Oral communication)
  • Second European Symposium on Chemical Bonding (ESCB2), Oviedo, Spain, 2018. (Oral communication)
  • Congress on Electronic Structure: Principles and Applications (ESPA), Toledo, Spain, 2018. (Poster presentation)
  • 2nd International Symposium on Singlet Fission and Photon Fusion: Emerging Solar Technologies (ISPF2), Gothenburg, Sweden, 2018. (Poster presentation)
  • XVII National School in Molecular Materials, Torremolinos, Spain, 2018. (Oral communication)
  • European SummerSchool in Quantum Chemistry, 2017, Palermo, Italy. (Poster presentation)
  • 6th Workshop on Theoretical Chemistry and Computational Modelling, Barcelona, Spain, 2017. (Oral communication)
  • 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, Munich, Germany, 2017. (Poster presentation)
  • XV Mexican Meeting on Theoretical Physical Chemistry, Mérida, Yucatan, Mexico, 2016. (Poster presentation)
  • XIV Mexican Meeting on Theoretical Physical Chemistry, Tonalá, Jalisco, Mexico, 2015. (Poster presentation)
  • 50 Mexican Congress of Chemistry, Querétaro, Querétaro, Mexico, 2015. (Oral communication)
  • Summer School: Calculation of Electronic Excited States, Donostia – San Sebastian, Basque Country, Spain, 2015. (Poster presentation)
  • Virtual Conference on Computational Chemistry 2015. Mauritius, 2015. (online communication)
  • XIII Mexican Meeting on Theoretical Physical Chemistry, Morelia, Mexico, 2014. (Poster presentation)
  • 48 Mexican Congress of Chemistry, Guanajuato, Mexico, 2013. (Poster presentation)
  • XII Mexican Meeting on Theoretical Physical Chemistry, Toluca, Mexico, 2012. (Poster presentation)

Publication List

12. M. E. Sandoval-Salinas, A. Carreras, J. Casado,  D. Casanova, “Singlet fission in spiroconjugated dimers”, The Journal of Chemical Physics., vol 150, pp 204306, 2019,  DOI:10.1063/1.5097048

11. M. E. Sandoval-Salinas, A. Carreras, D. Casanova, “Triangular Graphene Nanofragments: open-shell character and doping”, Phys. Chem. Chem. Phys., vol 21, pp 9069-9076, 2019,  DOI:10.1039/C9CP00641A

10. A. Perez-Guardiola, R. Ortiz-Cano, M. E. Sandoval-Salinas, J. Fernandez-Rossier, D. Casanova, A. J. José Pérez-Jiménez, J. C. Sancho-Garcia, “From Cyclic Nanorings to Single-Walled Carbon Nanotubes: Disclosing the Evolution of their Electronic Structure with the Help of Theoretical Methods”, Phys. Chem. Chem. Phys., vol 21, pp 2547-2557, 2019,  DOI:10.1039/C8CP06615A

9. Y. Ni, M. E. Sandoval-Salinas, T. Tanaka, H. Phan, T. S. Herng, T. Y. Gopalakrishna, J. Ding, A. Osuka, D. Casanova, J. Wu, “[n]Cyclo-para-biphenylmethine polyradicaloids: [n]annulene anologs and unusual valence tautomerization”, Chem, vol. 5, pp 108-121 (2019), DOI:10.1016/j.chempr.2018.09.025

8. D. Yuan, S. Medina, P. Mayorga, L. Ren, M. E. Sandoval-Salinas, S. J. Grabowski, D. Casanova, X. Zhu, J. Casado, ” Thieno[3,4-c]pyrrole-4,6-dione Oligothiophenes Have Two Crossed Paths for Electron Delocalization”, Chemistry A European Journal, vol. 24, pp 13523-13534 (2018), DOI: 10.1002/chem.201801880

7. Chunchen Liu, María Eugenia Sandoval-Salinas, Yongseok Hong, Tullimilli Y. Gopalakrishna, Hoa Pan, Naoki Aratani, Tung Seng Herng, Jun Ding, Hiroko Yamada, Dongho Kim, David Casanova, Jishan Wu, “Macrocyclic Polyradicaloids with Unusual Super-ring Structure and Global Aromaticity“, Chem, vol. 4, pp 1-10 (2018), DOI:10.1016/j.chempr.2018.03.020

6. Samara Medina Rivero, Paula Mayorga Burrezno, María Eugenia Sandoval-Salinas, Tao Li, Francisco J. Ramírez, David Casanova, Xinping Wang and Juan Casado, “Isomerism, Diradical Signature, and Raman Spectroscopy: Underlying Connections in Diamino Oligophenyl Dications“, Chem Phys Chem, 19, 1465-1470 (2018), DOI:10.1002/cphc.201800085

5. Jian Wang, Gakhyun Kim, María Eugenia Sandoval-Salinas, Hoa Phan, Yadagiri Gopalakrishna Tullimi, Xuefeng Lu, David Casanova, Dongho Kim and Jishan Wu, “Stable 2D anti-ferromagnetically coupled fluorenyl radical dendrons“, Chem Sci., vol. 9, pp. 3395-3400 (2018), DOI: 10.1039/C7SC05493A

4. A. Perez-Guardiola, M. E. Sandoval-Salinas, D. Casanova, E. San Fabián, A. J. José Pérez-Jiménez, J. C. Sancho-Garcia, “The Role of Topology in Organic Molecules: Origin and Comparison of the Radical Character in Linear and Cyclic Oligoacenes and Related Oligomers“, Phys. Chem. Chem. Phys., vol. 20, pp. 7112-7124 (2018), DOI: 10.1039/C8CP00135A

3. X. Lu, S. Lee, Y. Hong, H. Phan, T. Y. Gopalakrishna, T. Seng Herng, T. Tanaka, M. E. Sandoval-Salinas, W. Zeng, J. Ding, D. Casanova, A. Osuka, D. Kim, J. Wu, “Fluorenyl Based Macrocyclic Polyradicaloids“, J. Am. Chem. Soc., vol. 139, pp. 13173-13183 (2017), DOI: 10.1021/jacs.7b07335

2. A. Prlj, M. E. Sandoval-Salinas, D. Casanova, D. Jacquemin, C. Corminboeuf, “Low Lying ππ* State of Heteroaromatic Molecules: A Challenge for Excited State Methods“, J. Chem. Theory Comput., vol. 12, pp 2652–2660 (2016), DOI: 10.1021/acs.jctc.6b00245

1. R. Galindo-Murillo, M. E. Sandoval-Salinas, J. Barroso-Flores, “In Silico Design of Monomolecular Drug Carriers for the Tyrosine Kinase Inhibitor Drug IMATINIB Based on Calix- and Thiacalix[n]arenes Host Molecules. A DFT and Molecular Dynamics Study“, J. Chem. Theory Comput., vol. 10, pp 825-834 (2014), DOI: 10.1021/ct4004178