Contact Details
Mireia Via-Nadal
Donostia International Physics Center (DIPC) & Universidad del País Vasco / Euskal Herriko Unibertsitatea (UPV/EHU)
PK 1072, 20018, Donostia – San Sebastián, Euskadi, Spain
Manuel Lardizabal Ibilbidea 4, 20018 Donostia
Euskal Herria
E-mail: mireiavia92@gmail.com
Education
- Ph.D. in Theoretical Chemistry and Computational Modeling (Jul. 2016 – current)
Universidad del País Vasco / Euskal Herriko Unibertsitatea (UPV/EHU), Donostia, Euskal Herria
Thesis advisor: Dr. Eduard Matito
- M. Sc. in Theoretical Chemistry and Computational Modeling (EMTCCM) (2014 – 2016)
Universitat de Barcelona (UB), Barcelona, Catalunya
Granted with Honors
Master thesis advisor: Dr. Francesc Mas Pujadas & Dr. Sergio Madurga
Master Thesis: Development of a Brownian Dynamics simulation code for enzymatic reaction-diffusion processes in crowded intracellular environments.
- B. Sc. in Chemistry (2010-2014)
Universitat de Barcelona (UB), Barcelona, Catalunya
Bachelor thesis advisor: Dr. Eliseo Ruiz
Bachelor Thesis: Spin-crossover transition metal complexes as candidates to single-molecule devices.
Publications
M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba, E. Matito, “Singling out Dynamic and Nondynamic Correlation”, J. Phys. Chem. Lett., vol. 10, pp. 4032-4037 (2019)
https://doi.org/10.1021/acs.jpclett.9b01376
J. Cireira, M. Via-Nadal, E. Ruiz, “Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules”, Inorg. Chem., vol. 57, pp. 14097-14105 (2018) DOI: 10.1021/acs.inorgchem.8b01821
M. Rodriguez Mayorga, M. Via-Nadal, M. Solà, J. M. Ugalde, X. Lopez, E. Matito, “Electron-Pair Distribution in Chemical Bond Formation“, J. Phys. Chem. A, vol. 122, p. 1916 (2018), DOI: 10.1021/acs.jpca.7b12556
M. Via-Nadal, M. Rodriguez-Mayorga, E. Matito, “A Salient Signature of van der Waals interactions“, Phys. Rev. A rapid comm., vol 96, p. 050501(R) (2017) arxiv; doi:10.1103/PhysRevA.96.050501
M. Rodriguez-Mayorga, E. Ramos-Cordoba, M. Via-Nadal, M. Piris, E. Matito; “Comprehensive Benchmarking of Density Matrix Functional Approximations”, Phys. Chem. Chem. Phys. vol. 19, p. 24029 (2017) doi:10.1039/C7CP03349D
P. M. Blanco, M. Via-Nadal, J. L. Garcés, S. Madurga, F. Mas; “Brownian Dynamics Computational Model of Protein Diffusion in Crowded Media with Dextran Macromolecules as Obstacles”, Entropy vol. 19(3), 105, p. 1 (2017) doi:10.3390/e19030105
C. Balcells, I. Pastor, L. Pîtullice, C. Hernández, M. Via-Nadal, J. L. Garcés, S. Madurga, E. Vilaseca, A. Isvoran, M. Cascante, F. Mas; “Macromolecular crowding upon in-vivo-like enzyme kinetics: Effect of enzyme-obstacle size ratio“, New Front. Chem. vol. 24(1), p.3 (2015) link
Communications
Oral
- Authors: M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba and E. Matito
Conference: XXXVII Bienal de la Real Sociedad Española de Química (RSEQ) 2019
Title: A Novel Signature of Dispersion Interactions
Place: Auditorio Kursaal, Donostia – San Sebastián (Spain)
Date: May 2019
- Authors: M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba and E. Matito
Conference: 2nd Transborder QuantumChemPhys Lab Meeting
Title: A Novel Signature of Dispersion Interactions: Intracule functions.
Place: Hotel Le Bayonne, Baiona (France)
Date: November 2018
- Authors: M. Via-Nadal, M. Garcia-Borràs, J. M. Luis and E. Matito
Conference: 2nd European Symposium on Chemical Bonding
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Place: Palacio de Exposiciones y Congresos Calatrava, Oviedo (Spain)
Date: September 2018
- Authors: M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba and E. Matito.
Conference: 16th ICQC Satellite Meeting on Strong Correlation in Electronic Structure Theory
Title: Separation of the Coulomb Hole into Weak and Strong Correlation Contributions
Place: National University Library, Strasbourg (France)
Date: June 2018
- Authors: M. Via-Nadal, M. Garcia-Borràs, J. M. Luis and E. Matito
Conference: 6th Workshop in European Doctorate of Theoretical Chemistry and Computational Modeling (TCCM)
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Place: Institut d’Estudis Catalans (IEC), Barcelona (Spain)
Date: September 2017
- Authors: M. Rodriguez-Mayorga, M. Via-Nadal, E. Ramos-Cordoba and E. Matito
Conference: 11th European Conference on Theoretical and Computational Chemistry (EUCO-TCC)
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Institut d’Estudis Catalans (IEC), Barcelona (Spain)
Date: September 2017
- Authors: M. Via-Nadal, M. Garcia-Borràs, J. M. Luis and E. Matito
Conference: 1st International Vigo Meeting on Advanced Computational Chemistry (1ViMACC)
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Place: Hotel AXIS, Vigo (Spain)
Date: June 2017
Written (posters)
- Authors: M. Via-Nadal, M. Rodriguez-Mayorga, E. Ramos-Cordoba and E. Matito
Conference: 18th International Conference on Density-Functional Theory and its Applications (DFT 2019)
Title: Salient Signature of van der Waals Interactions – Awarded with Poster prize
Place: Universidad de Alicante, Sant Vicent del Raspeig (Alicante) (Spain)
Date: July 2019
- Authors: M. Via-Nadal, M. Rodriguez-Mayorga, E. Ramos-Cordoba and E. Matito
Conference: 11th Congress on Electronic Structure Principles and Applications (ESPA 2018)
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Universidad de Castilla y la Mancha, Toledo (Spain)
Date: July 2018
- Authors: M. Via-Nadal, M. Garcia-Borràs, J. M. Luis and E. Matito
Conference: Girona Seminar 2018: Predictive Catalysis. Transition-Metal Reactivity by Design
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Place: Centre Cultural la Mercè, Girona (Spain)
Date: April 2018
- Authors: M. Rodriguez-Mayorga, M. Via-Nadal, E. Ramos-Cordoba and E. Matito
Conference: European Summer School on Quantum Chemistry (ESQC)
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Hotel Torre Normana, Palermo (Italy)
Date: September 2017
- Authors: M. Rodriguez-Mayorga, M. Via-Nadal, E. Ramos-Cordoba and E. Matito
Conference: 11th Triennal Contress of the World Association of Theoretical and Computational Chemistry (WATOC 2017)
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Gasteig Kulturzentrum, München (Germany)
Date: August 2017
Schools and Complementary formation
- School on Quantum Chemical Topology of the ESCB2
Place: Facultad de Química, Universidad de Oviedo, Oviedo (Spain)
Date: September 2018
- European Summer School on Quantum Chemistry (ESQC)
Place: Hotel Torre Normana, Palermo (Italy)
Date: September 2017
- TCCM Winterschool LTTC – Louchon Tutorials in Theoretical Chemistry
Place: Saint-Lary-Soulan (France)
Date: February 2016
- CECAM Summerschool on Atomistic Simulation Techniques for Material Science, Nanotechnology and Biophysics
Place: Scuola Internazionale Superiore si Studi Avanzati (SISSA), Trieste (Italy)
Date: July 2015
- ZCAM European School on Solids (Part of EM-TCCM program)
Place: Universidad de Zaragoza, Zaragoza (Spain)
Date: May 2015
- School on Computational Biochemistry (Part of EM-TCCM program)
Place: Universitat de Barcelona, Barcelona (Spain)
Date: April 2015
- ZCAM European School on Excited States (Part of EM-TCCM program)
Place: Universidad de Zaragoza, Zaragoza (Spain)
Date: March 2015
