• Authors: O. Uranga, E. Zabarova, F. Fages, F. Castet, D. Casanova
      Title: Aggregates of Quadrupolar Dyes: The Role of Interchromophoric Interactions on the Conventional Kasha’s Model
      Type of contribution: Poster
      Conference name: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC)
      Location/Venue: Munich, Germany / Gasteig
      Start date: 27/08/2017
      End date: 01/09/2017
    • Authors: María Eugenia Sandoval-Salinas, Tullimilli Y. Gopalakrishna, Liu Chunchen, Jishan Wu, David Casanova
      Title: pi-Conjugated Macrocycles with High Radical Character
      Type of contribution: Poster
      Conference name: 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC)
      Location/Venue: Munich, Germany / Gasteig
      Start date: 27/08/2017
      End date: 01/09/2017
    • Authors: María Eugenia Sandoval-Salinas
      Title: pi-Conjugated Macrocycles with High Radical Character
      Type of contribution: Oral Communication
      Conference name: 6th Workshop on Theoretical Chemistry and Computational Modelling
      Location/Venue: Barcelona, Spain
      Start date: 08/09/2017
      End date: 08/09/2017
    • Authors: María Eugenia Sandoval-Salinas, Tullimilli Y. Gopalakrishna, Liu Chunchen, Jishan Wu, David Casanova
      Title: pi-Conjugated Macrocycles with High Radical Character
      Type of contribution: Poster
      Conference name: European Summerschool in Quantum Chemistry 2017
      Location/Venue: Palermo, Italy / Hotel Torre Normanna
      Start date: 10/09/2017
      End date: 23/09/2017
    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