54.- Type of contribution: Oral Presentation
Authors: Rodríguez-Mayorga M.
Conference: International Workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’
Title: Steeplechase for 2D approximations
Place: Laussane (Switzerland)
Date: 26-29 September 2017

 

53.- Type of contribution: Oral Communication
Authors: J. Mitxelena., M. Piris
Conference: International Workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’
Title: Recent advances in NOF Theory
Place: Palermo (Italy)
Date: 26-29 September 2017

 

52.- Type of contribution: Invited Lecture
Authors: M. Piris
Conference: International Workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’
Title: NOF-MP2: A global method for the electron correlation
Place: Lausanne (Switzerland)
Date: 26 – 29 September 2017

 

51.- Type of contribution: Invited Lecture
Authors: Matito E.
Conference: International Workshop on ‘New challenges in Reduced Density Matrix Functional Theory: Symmetries, time-evolution and entanglement’
Title: Separation of Dynamic and Nondynamic Correlation
Place: Lausanne (Switzerland)
Date: 26 – 29 September 2017

 

50.- Type of contribution: Oral Presentation
Authors: A. Andreas Heidenreich
Conference: Clustertreffen 2017
Title: Dopant-induced ignition of helium nanodroplets – a mechanistic study
Place: Bacharach (Germany)
Date: 24-29 September, 2017

 

49.- Type of contribution: Poster
Authors: Rodriguez-Mayorga, M., Via-Nadal, M., Ramos-Cordoba, E., Matito, E
Conference: 16th European Summer School on Quantum Chemistry (ESQC 2017)
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Palermo (Italy)
Date: 10 – 23 September 2017

 

48.- Type of contribution: Invited Talk
Authors: Via-Nadal, M., Garcia-Borràs, M., Luis, J.M., Matito, E.
Conference: 6th Workshop in European Doctorate of Theoretical Chemistry and Computational Modelling (TCCM)
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Place: Barcelona
Date: 8 September 2017

 

47.- Type of contribution: Invited Lecture
Authors: Irene Casademont Reig
Conference: 6th Workshop on Theoretical Chemistry and Computational Modelling (6th TCCM Workshop)
Title: Unvealing the aromaticity of a six-porphyrin nanoring
Place: Barcelona
Date: 8 September 2017

 

46.- Type of contribution: Invited tTalk
Authors: Rodriguez-Mayorga, M., Via-Nadal, M., Ramos-Cordoba, E., Matito, E
Conference: 11th European Conference on Theoretical and Computational Chemistry (EUCO-TCC)
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Barcelona
Date: 4 – 7 September 2017

 

45.- Type of contribution: Poster
Authors: Irene Casademont Reig
Conference: 11th European Conference on Theoretical and Computational Chemistry (EUCO-TCC 2017)
Title: Computational Modeling of Versatile Photosensitizers
Place: Barcelona
Date: 4 – 7 September 2017

 

44.- Type of contribution: Invited Lecture
Authors: S.J. Grabowski
Conference: Modeling Interactions in Biomolecules VIII
Title: Dual character of boron as a Lewis acid center – ab initio calculations and QTAIM analysis
Place: Plzeň (Czech Republic)
Date: 3-8 September, 2017

 

43.- Type of contribution: Chairman of the session
Authors: S.J. Grabowski
Conference: Modeling Interactions in Biomolecules VIII
Place: Plzeň (Czech Republic)
Date: 3-8 September, 2017

 

42.- Type of contribution: Oral Communication
Authors:
X. Lopez
Conference:
11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
Title:
Insights into the Structural Toxicity of Aluminum with Biomolecules, using a Computational Approach
Place:
Munich (Germany)
Date:
27 August – 1 September 2017

41.- Type of contribution: Oral Communication
Authors: J. M. Matxain
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
Title: Transition Metal Doped Magnetic Zn12S12Nanoparticles
Place: Munich (Germany)
Date: 27 August – 1 September 2017

40.- Type of contribution: Oral Communication
Authors: M. Piris
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
Title: NOF-MP2: A global method for the electron correlation
Place: Munich (Germany)
Date: 27 August – 1 September 2017

 

39.- Type of contribution: Oral communication
Authors: Matito E., Rodríguez-Mayorga M., Ramos-Cordoba E., Via-Nadal M., Salvador P.
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
Title: Separation of Dynamic and Nondynamic Correlation
Place: Munich (Germany)
Date: 27 August – 1 September 2017

 

38.- Type of contribution: Poster
Authors: E. Formoso, X. Lopez
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
Title: Aluminum interaction with serine and O-phosphoserine
Place: Munich (Germany)
Date: 27 August – 1 September 2017

 

37.- Type of contribution: Poster
Authors: Rodríguez-Mayorga M.
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
Title: Steeplechase for 2D approximations
Place: Munich (Germany)
Date: 27 August – 1 September 2017

 

36.- Type of contribution: Poster
Authors: Jon Uranga
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
Title:
Place: Munich (Germany)
Date: 27 August – 1 September 2017

 

35.- Type of contribution: Poster
Authors: Irene Casademont Reig
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
Title: Computational Modeling of Versatile Photosensitizers
Place: Munich (Germany)
Date: 27 August – 1 September 2017

 

34.- Type of contribution: Poster
Authors: Rafael Grande-Aztatzi, Jose M. Mercero, Jesus M. Ugalde
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemistry (WATOC2017)
Title: [SbnAunSbn]m (n= 4,5,6; m= -2, -1, -2) sandwich complexes as host of elements from groups I and II
Place: Munich (Germany)
Date: 27 August – 1 September 2017

 

33.- Type of contribution: Poster
Authors: Rodriguez-Mayorga, M., Via-Nadal, M., Ramos-Cordoba, E., Matito, E
Conference: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC)
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Place: Munich (Germany)
Date: 27 August – 1 September 2017

 

32.- Type of contribution: Oral communication
Authors: Matito E.
Conference: 17th International Conference on Density-Functional Theory and its Applications (DFT 2017)
Title: DFT functional assessment from quasi-exact energies and densities at different correlation regimes
Place: Tällberg (Sweden)
Date: 21 – 25 August 2017

 

31.- Type of contribution: Invited Lecture
Authors: M. Piris
Conference: 17th European Seminar on Computational Methods in Quantum Chemistry (ESCMQC 2017)
Title: NOF-MP2: A global method for the electron correlation
Place: Shropshire (United Kingdom)
Date: 10-14 July 2017
30.- Type of contribution: Oral Contribution
Authors: Alonso-de Castro, S., Salassa, L.
Conference: X Reunión Científica de Bioinorgánica de la AEBIN
Title: Efficient and bioorthogonal photoactivation of anticancer prodrugs using flavins
Place: Bilbao
Date: 7-9 July 2017

 

29.- Type of contribution: Poster
Authors: Alonso-de Castro, S., Salassa, L.
Conference: X Reunión Científica de Bioinorgánica de la AEBIN
Title: Unconventional modes of photoactivation for anticancer metal-based prodrugs
Place: Bilbao
Date: 7-9 July 2017

 

28.- Type of contribution: Oral Contribution
Authors: Alonso-de Castro, S., Salassa, L.
Conference: Applications of Photoactive Coordination Compounds conference: a preconference of the 22nd International Symposium on the Photophysics and Photochemistry of Coordination Compounds
Title: Bioorthogonal photocatalytic activation of PtIV anticancer prodrugs
Place: University of St. Andrews (Scotland)
Date: 5-7 July 2017

 

27.- Type of contribution: Oral Presentation
Authors: Rodríguez-Mayorga M.
Conference: XLIII Congress of Theretical Chemist of Latin Expression
Title: Breaking bond from an intracule perspective
Place: Paris (France)
Date: 3-7 July 2017
26.- Type of contribution: Invited Lecture
Authors: E. Formoso, Jon I. Mujika, Rafael Grande-Aztatzi, and X. Lopez
Conference: 8th Internacional Theoretical Biophysics Symposium. (TheoBio2017)
Title: How computational studies can help elucidating the bioinorganic chemistry of aluminum
Place: Donostia
Date: 26-30 June 2017

 

25.- Type of contribution: Invited Lecture
Authors: J. I. Mujika
Conference: 8th Internacional Theoretical Biophysics Symposium. (TheoBio2017)
Title: Elucidating the 3D Structure of the Al(III)-Aβ Amyloid Complex: a Computational Strategy in Absence of a Template
Place: Donostia
Date: 26-30 June 2017

 

24.- Type of contribution: Oral Contribution
Authors: G. Dalla Torre
Conference: 8th Internacional Theoretical Biophysics Symposium. (TheoBio2017)
Title: Computational approach to aluminum biochemistry
Place: Donostia
Date: 26-30 June 2017

 

23.- Type of contribution: Oral Contribution
Authors: J. Uranga
Conference: 8th Internacional Theoretical Biophysics Symposium. (TheoBio2017)
Title: Protein Oxidation mechanisms via OH radical
Place: Donostia
Date: 26-30 June 2017

 

22.- Type of contribution: Poster
Authors: Alonso-de Castro, S., J. Gurruchaga-Pereda, Salassa, L.
Conference: 8th Internacional Theoretical Biophysics Symposium. (TheoBio2017)
Title: Unconventional modes of photoactivation for anticancer metal-based prodrugs
Place: Donostia
Date: 26-30 June 2017

 

21.- Type of contribution: Poster
Authors: Rafael Grande-Aztatzi,Elena Formoso, Jon I. Mujika, Jesus M. Ugalde, Xabier Lopez
Conference: 8th Internacional Theoretical Biophysics Symposium. (TheoBio2017)
Title: Coordination of Al(III) to neurofilament fragments
Place: Donostia (Spain)
Date: 26-30 June 2017
20.- Type of contribution: Invited Lecture
Authors: Irene Casademont Reig
Conference: Symposium Bordeaux-Euskampus
Title: Computational modeling of a Cu-based family of photosensitizers
Place: Bordeaux (France)
Date: 26-27 June 2017

 

19.- Type of contribution: Invited Lecture
Authors: Matito E., Casademont I., Ramos-Cordoba E., Torrent-Sucarrat M.
Conference: International Conference on Chemical Bonding. ICCB-2017
Title: Conjugation and Aromaticity in Large Circuits
Place: Kauai (USA)
Date: 22-26 June 2017

 

18.- Type of contribution: Poster
Authors: Alonso-de Castro, S., E. Rezabal, X. Lopez F. López-Gallego, Salassa, L.
Conference: 16th International Photodynamic Association World Congress
Title: Bioorthogonal Photoactivation Of Metal-Based Anticancer Prodrugs
Place: Coimbra (Portugal)
Date: 8-13 June 2017

 

17.- Type of contribution: Oral Contribution
Authors: Salassa, L.
Conference: From Bioinorganic Chemistry to Catalysis, Donostia International Physics Center Workshop
Title: Bioorthogonal photocatalytic activation of metal-based prodrugs
Place: Donostia
Date: 6 June 2017

 

16.- Type of contribution: Oral Contribution
Authors: J. M. Matxain
Conference: From Bioinorganic Chemistry to Catalysis, Donostia International Physics Center Workshop
Title: Magnetic endohedral TM@Zn12S12 nanoclusters: A predictive work
Place: Donostia
Date: 6 June 2017

 

15.- Type of contribution: Oral Contribution
Authors: X. Lopez
Conference: From Bioinorganic Chemistry to Catalysis, Donostia International Physics Center Workshop
Title: How computational studies can help elucidating the bioinorganic chemistry of aluminium
Place: Donostia
Date: 6 June 2017

 

14.- Type of contribution: Invited Lecture
Authors: J. I. Mujika
Conference: I International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Title: Simulations on Diverse Biological Systems
Place: Vigo (Spain)
Date: 1-2 June 2017

 

13.- Type of contribution: Invited Lecture
Authors: Irene Casademont Reig
Conference: I International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Title: Unvealing the aromaticity of a six-porphyrin nanoring
Place: Vigo (Spain)
Date: 1-2 June 2017

 

12.- Type of contribution: Invited Lecture
Authors: Rafael Grande-Aztatzi, Elena Formoso, Jon I. Mujika, Jesus M. Ugalde, Xabier Lopez
Conference: 1st Internacional Vigo Meeting on Advanced Computacional Chemistry (1stIViMACC)
Title: Coordination of Al(III) to neurofilament fragments
Place: Vigo (Spain)
Date: 1-2 June 2017

 

11.- Type of contribution: Invited Lecture
Authors: Via-Nadal, M., Garcia-Borràs, M., Luis, J.M., Matito, E.
Conference: 1st International Vigo Meeting in Advanced Computational Chemistry (IViMACC)
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Place: Vigo (Spain)
Date: 1-2 June 2017
10.- Type of contribution: Invited Lecture
Authors: Jon Uranga
Conference: I International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Title:
Place: Vigo (Spain)
Date: 1-2 June 2017

 

9.- Type of contribution: Invited Lecture
Authors: Rodríguez-Mayorga M.
Conference: I International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Title: Tackling strong non-dynamic correlation effects in Hubbard Model with PNOF7
Place: Vigo (Spain)
Date: 1-2 June 2017

 

8.- Type of contribution: Invited Lecture
Authors: Matito E., Rodríguez-Mayorga M., Ramos-Cordoba E., Via-Nadal M., Salvador P.
Conference: I International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Title: Separation of Dynamic and Nondynamic Correlation
Place: Vigo (Spain)
Date: 1-2 June 2017

 

7.- Type of contribution: Invited Lecture
Authors: M. Piris
Conference: I International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Title: Natural Orbital Functional Theory
Place: Vigo (Spain)
Date: 1-2 June 2017

 

6.- Type of contribution: Invited Lecture
Authors: J. Mitxelena., M. Piris
Conference: I International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Title: Analytic derivative methods for Natural Orbital Functional Theory
Place: Vigo (Spain)
Date: 1-2 June 2017

 

5.- Type of contribution: Invited Lecture
Authors: S.J. Grabowski
Conference: Molecular Interactions in Chemistry and Biology
Title: s-hole bonds and hydrogen bonds are ruled by the same mechanisms
Place: Wrocław (Poland)
Date: 29 May- 2 June, 2017
4.- Type of contribution: Oral Seminar
Authors: Salassa, L.
Title: Unconventional photoactivation strategies for anticancer metal-based prodrugs
Place: Institute of Inorganic Chemistry, University of Wien (Austria)
Date: 17 May 2017

 

3.- Type of contribution: Oral Seminar
Authors: Salassa, L.
Title: Unconventional modes of photoactivation for anticancer metal-based prodrugs
Place: Centro de Investigaciones Científicas Avanzadas, Universidad de Coruña
Date: 2 May 2017

 

2.- Type of contribution: Talk
Authors: Irene Casademont Reig
Conference: PhD student seminar series of CSIC-EHU/UPV
Title: Computational assessment of the properties of a Cu-based family of photosensitizers
Place: Donostia
Date: 5 April 2017

 

1.- Type of contribution: Invited Lecture
Authors: J. I. Mujika
Conference: Workshop Studi Computazionali in Chimica Bioinorganica
Title: Investigating the stability of mimosine-containing peptides by molecular dynamics simulations
Place: Cagliari (Italy)
Date: 3 April 2017