Marcos Casanova-Páez

PhD student

Melbourne Centre for Theoretical and Computational Chemistry

School of Chemistry

The University of Melbourne, VIC 3010


Room: 172 (Masson Building)

E-mail: mcasanova AT



2017 – present: PhD student, School of Chemistry, The University of Melbourne, Australia

2014 – 2017: Master of Science in Physics, Universidad de Chile, Chile

2012 – 2013: Engineering Physics, Universidad de Santiago de Chile, Chile

2007 – 2011: Bachelor of Science in Physics, Universidad de Santiago de Chile, Chile



2019: 2019 Science Abroad Travelling Scholarship to attend DFT2019 in Alicante, Spain (Faculty of Science, The University of Melbourne)

2017: Melbourne Research Scholarship, The University of Melbourne, Australia

2015: Universidad Politécnica de Madrid Internship, Spain

2011: Center of Soft Matter Research and Technology, SMAT-C, Chile.



9. A. Najibi, M. Casanova-Páez, L. Goerigk, “Analysis of recent BLYP- and PBE-based range-separated double-hybrid density functional approximations for main-group thermochemistry, kinetics, and noncovalent Interactions“, The Journal of Physical Chemistry A  2021, 125, 4026-4035. DOI: 10.1021/acs.jpca.1c02549.

8. M. Casanova-Páez, L. Goerigk, “Global double hybrids do not work for charge transfer: A comment on “Double hybrids and time‐dependent density functional theory: An implementation and benchmark on charge transfer excited states””, Journal of Computational Chemistry  2021, 42, 528-533. DOI: 10.1002/jcc.26478

7. L. Goerigk, M. Casanova-Páez, “The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems”, Australian Journal of Chemistry 2021, 74, 3-15. DOI: 10.1071/CH20093 (free access, awards special issue)

6. M. Casanova-Páez, L. Goerigk, “Assessing the Tamm–Dancoff approximation, singlet–singlet, and singlet–triplet excitations with the latest long-range corrected double-hybrid density functionals”, The Journal of Chemical Physics 2020, 153, 064106. DOI: 10.1063/5.0018354 (65 Years of Electron Transfer Special Issue)

5. M. Casanova-Páez, M. B. Dardis, L. Goerigk, “ωB2PLYP and ωB2GPPLYP: the first two double-hybrid density functionals with long-range correction optimized for excitation energies“, Journal of Chemical Theory and Computation 2019, 15, 4735-4744. DOI: 10.1021/acs.jctc.9b00013.

4. E.Menéndez-Proupin,M. Casanova-PáezA.L.Montero-AlejoM.A.FloresW.Orellana, “Symmetry and thermodynamics of tellurium vacancies in cadmium telluride“, Physica B: Condensed Matter 2019, published online. DOI: 10.1016/j.physb.2019.01.013

3. N. Mehta, M. Casanova-Páez, L. Goerigk, “Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?”, Physical Chemistry Chemical Physics 2018,20, 23175-23194. DOI: 10.1039/C8CP03852J (front-cover article, 2018 Hot Article)

2. G. García, M. Casanova-Páez, P Palacios, E. M. P. P. Wahnón, “Impact of V-implantation and Si-Vacancies on Crystal Structure and Optical Absorption Properties of Silicon”, Current Trends in Energy and Sustainability, 2017 Edition, 75.

1. G. García, M. Casanova-Páez, P. Palacios, E. Menéndez-Proupin, P. Wahnón, “First principle study of V-implantation in highly-doped silicon materials”, Computational Materials Science 2017, 136, 207-215. DOI: 10.1016/j.commatsci.2017.05.005



7. 09/2019 – Poster: “Long-Range Corrected Double Hybrid Density Functionals Optimised for Electronic Excitations”, APATCC 2019, Sydney, Australia.

6. 07/2019 – Poster: “Long-Range Corrected Double Hybrid Density Functionals Optimised for Electronic Excitations”, DFT 2019, Alicante, Spain.

5. 12/2018 – Talk: “TD-ωB2PLYP: the first time-dependent double-hybrid density functional with long-range correction”, QUACCS 2018, Kioloa, Australia.

4. 11/2018 – Poster: “Towards the accurate computational prediction of components for more efficient photovoltaic devices”, CREGA 2018, Hobart, Australia

3. 12/2016 – Talk: “Density functional theory study of defects in cadmium telluride: a PBC and QM/MM comparison”, SOCHIFI 2016, Santiago, Chile.

2. 07/2016 – Poster: “Density functional theory study of defects in cadmium telluride: a PBC and QM/MM comparison”, FHI-aims Developers’ and Users’ Meeting, Munich, Germany.

1. 11/2015 – Poster: “Density functional theory study of impurities and defects in photovoltaic materials: silicon and cadmium telluride”, VI Workshop on novel methods for electronic structure calculations, Buenos Aires, Argentina.