81.- 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

 

80.- 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

 

79.- 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

 

78.- 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

 

77.- 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

 

76.- 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

 

75.- 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

 

74.- 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

 

73.- 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

 

72.- 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

 

71.- 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

 

70.- 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

 

69.- 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

 

68.- 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

 

67.- 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

 

66.- 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

 

65.- 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

 

64.- 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

 

63.- 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

 

62.- 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

 

61.- 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

 

60.- 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

 

59.- 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: 25-29 September 2017

 

58.- 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: August 2017

 

57.- 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

 

56.- 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

 

55.- 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: June 2017

 

54.- Type of contribution: Invited Lecture
Authors: Matito E.
Conference: New challenges in Reduced Density Matrix Functional Theory
Title: Separation of Dynamic and Nondynamic Correlation
Place: Lausanne (Switzerland)
Date: September 2017

 

53.- 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

 

52.- 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

 

51.- 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

 

50.- 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

 

49.- 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

 

48.- 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

 

47.- 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

 

46.- 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

 

45.- 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

 

44.- 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

 

43.- 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

 

42.- 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: September 2017

 

41.- Type of contribution: 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: September 2017

 

40.- Type of contribution: Talk
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: September 2017

 

39.- 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: August 2017

 

38.- 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: June 2017

 

37.- Type of contribution: Invited Lecture
Authors: Matito E., Rodriguez-Mayorga M., Solà M., Salvador P., Ramos-Cordoba E.
Conference:: ChemBond 2016
Title: The Bonding Description of the Harpoon Mechanism
Place: Dresden (Germany)
Date: 29 November 2016

 

36.- Type of contribution: Poster
Authors: Rodriguez-Mayorga M.
Conference: ChemBond 2016
Title: Breaking Bond from an Intracule Prespective
Place: Dresden (Germany)
Date: 29 November 2016

 

35.- Type of contribution: Invited Lecture
Authors: Grande-Aztatzi, R.
Conference: Transborder Theoretical Chemistry Days
Title: Coordination of Al(III) in peptides from neurofilament proteins
Place: Bayonne (France)
Date: 9-10 November 2016

 

34.- Type of contribution: Invited Lecture
Authors: Piris, M.
Conference: Transborder Theoretical Chemistry Days
Title: NOF Theory: an alternative to DFT
Place: Bayonne (France)
Date: 9-10 November 2016

 

33.- Type of contribution: Invited Lecture
Authors: Mitxelena, J.
Conference: Transborder Theoretical Chemistry Days
Title: Analytic gradients for Natural Orbital Functional Theory
Place: Bayonne (France)
Date: 9-10 November 2016

 

32.- Type of contribution: Invited Lecture
Authors: Matito E.
Conference: Transborder Theoretical Chemistry Days
Title: Electron Correlation Measures in Method Development
Place: Bayonne (France)
Date: 9-10 November 2016

 

31.- Type of contribution: Invited Lecture
Authors: Matxain, J. M.
Conference: Transborder Theoretical Chemistry Days
Title: Computational Chemistry Applied to: Nanoclusters, Polymers, Biochemistr
Place: Bayonne (France)
Date: 9-10 November 2016

 

30.- Type of contribution: Invited Talk
Authors: Jon M. Matxain
Conference: Energy, Materials and ogy (EMN Theory)
Title: Disulfide-based organic compounds for the design of improved self-healing materials
Place: Las Vegas (USA)
Date: 10-14 October, 2016

 

29.-Type of contribution: Invited Lecture
Authors: Mujika, J. I.
Conference: 1st International Caparica Conference in Splicing (Splicing2016)
Title:: Insights into protein splicing reaction steps by means of computational chemistry
Place:: Caparica, Portugal
Date:: 12-14 September 2016

 

28.- Type of contribution: Invited Lecture
Authors: Casanova, D.
Conference: Physical-Theory Seminar
Title: Computational studies of photophysical phenomena in molecules and aggregates
Place: Los Angeles (United States)
Date: 4 September 2016

 

27.- Type of contribution: Invited Lecture
Authors: Grabowski, S. J.
Conference: International Conference on the Coordination and Organometallic Chemistry of Germanium, Tin and Lead (ICCOC-GTL 2016)
Title: Tetrel bond – towards hypervalency
Place: Pardubice (Czech Republic)
Date: 28 August-2 September 2016

 

26.- Type of contribution: Invited Lecture
Authors:: Matito E., Rodriguez-Mayorga M., Solà M., Salvador P., Ramos-Cordoba E.
Conference: ISTCP-2016
Title: Bonding Description of the Harpoon Effect
Place: Dakota (USA)
Date: 17-22 July 2016

 

25.- Type of contribution: Invited Lecture
Author: Jesus M. Ugalde
Congress: International Conference on Chemical Bonding
Title: Structural and Optical properties of Naked and Passivated Al5Au5 Bimetallic Nanocluster
Place: Kauai, Hawaii (USA)
Date: July 14 – 18, 2016

 

24.- Type of contribution: Invited Lecture
Authors: Matito E., Rodriguez-Mayorga M., Ramos-Cordoba E., Feixas F.
Conference: 16th International Conference Computational and Mathematical Methods in Science and Engineering
Title: Benchmarking of 3-RDM approximations using the harmonium atom.
Place: Cadiz (Spain)
Date: 5 July 2016

 

23.- Type of contribution: Oral Communication
Authors: Grabowski, S. J.
Conference: 42nd International Conference on Coordination Chemistry, ICCC2016
Title: Activation and cleavage of dihydrogen at a single sulphur and other non-metal centres
Place: Brest (France)
Date: 3-8 July 2016

 

22.- Type of contribution: Attendant
Authors: Casademont, I.
Conference: XXXII Annual Meeting of the Reference Network in Theoretical and Computational Chemistry
Place: Barcelona
Date: 4-5 July 2016

 

21.- Type of contribution: Poster
Authors: Mitxelena, J.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Molecular Electric Moments by using Natural Orbital Functional Theory
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

20.- Type of contribution: Invited Lecture
Authors: Matxain, J. M.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Aluminum and Aluminum-Gold Nanoparticles
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

19.- Type of contribution: Poster
Authors: Formoso, E.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Aluminum speciation in biological systems
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

18.- Type of contribution: Oran Communication
Authors: Mujika, J. I.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Characterizing Free Volume Voids in Lipid Membranes Combining Experimental and Computational Techniques
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

17.- Type of contribution: Poster
Authors: Uranga, J.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Protein Backbone degradation via ·OH mediated oxidation
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

16.- Type of contribution: Poster
Authors: Grande-Aztatzi, E.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Structural and optical properties of the naked and passivated Al5Au5 bimetallic nanocluster
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

15.- Type of contribution: Poster
Authors: Casademont, I.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: New Cu-based Dyes for Application in Dye Sensitized Solar Cells (DSSC), Organic Light Emitting Diodes (OLEDs) and water splitting
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

14.- Type of contribution: Poster
Authors: Rodriguez-Mayorga M.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Steeplechase for 2-RDM Approximations
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

13.- Type of contribution: Invited Lecture
Authors: Matito E.
Conference: 10th conference on Electronic Structure: Principles and Applications (ESPA)
Title: Separation of Dynamic and Nondynamic Correlation
Place: Castelló (Spain)
Date: 28 June – 1 July 2016

 

12.- Type of contribution: Invited Lecture
Authors: Piris, M.
Conference: 8th Molecular Quantum Mechanics
Title: The role of the inter-pair electron correlation in Natural Orbital Functional Theory
Place: Uppsala (Sweden)
Date: 26 June – 1 July 2016

 

11.- Type of contribution: Invited (Plenary) Lecture
Authors: Grabowski, S. J.
Conference: Modeling and Design of Molecular Materials 2016
Title: Tetrel bond as a preliminary stage of S N 2 reaction
Place: Wrocław (Poland)
Date: 26-29 June 2016

 

10.- Type of contribution Oral Communication
Authors: R. Grande-Aztatzi, E. Formoso, J. M. Mercero, J. M. Matxain, S. Grabowski, J. M. Ugalde
Conference: IPolymorphs. Novel routes to inorganic polymorphs
Title: Al5Au5 clusters and their assambly using ionic liquids
Place: Donostia (Spain)
Date: 22-24 June 2016

 

9.- Type of contribution: Organizer
Authors: Matxain, J. M.
Conference:: IPolymorphs. Novel routes to inorganic polymorphs
Title:
Place: Donostia (Spain)
Date: 22-24 June 2016

 

8.- Type of contribution: Invited Lecture
Author: Mario Piris
Congress: 9th International Meeting on Photodynamics and related aspects
Title: The role of inter-pair electron correlation in NOF Theory
Place: Mendoza (Argentina)
Date: 9-13 May 2016

 

7.- Type of contribution: Invited Lecture
Authors: Matito E., Postils V., El-Bakouri O., Sitkiewicz S., Garcia-Borràs M., Contreras-Garcia J.,
Feixas F., Solà M., Luis J.M.
Conference:: Solvay Workshop on “Conceptual Quantum Chemistry: Present Aspects and Challenges for the Future
Title:: Characterization and Identification of Molecular Electrides.
Place:: Brussels (Belgium)
Date:: 4-8 April 2016

 

6.- Type of contribution: Invited Lecture
Authors: Casanova, D.
Conference: UC Riverside Chemistry Seminar
Title: Computational studies of photophysical phenomena in molecules and aggregates
Place: Riverside (United States)
Date: 1 April 2016

 

5.- Type of contribution: Poster
Authors: Matxain, J. M.
Conference: 251st American Chemistry Society National Meeting
Title: Disulfide-based organic compounds for the design of improved self-healing materials
Place: San Diego (United States)
Date: 13-17 March 2016

 

4.- Type of contribution: Poster
Authors Casanova, D.
Conference: 251st American Chemistry Society National Meeting
Title: Bright Fission: Singlet Fission into a Pair of Emitting States
Place: San Diego (United States)
Date: 13-17 March 2016

 

3.- Type of contribution: Invited Lecture
Author: Mario Piris
Congress: Kobe workshop for material design on strongly correlated electrons in molecules and materials
Title: Natural Orbital Functional Theory: an alternative to DFT
Place: Kobe (Japan)
Date: February 17-18

 

2.- Type of contribution: Invited Lecture
Authors: Casanova, D.
Conference: Optoelectronics Seminar
Title: Computational studies of photophysical phenomena in molecules and aggregates
Place: Cambridge (United Kingdom)
Date: 28 January 2016

 

1.- Type of contribution:Invited Lecture
Authors: Casanova, D.
Conference: XII Jornadas Científicas del Instituto Universitario de Materiales de Alicante (IUMA)
Title:Electronic structure studies and applications of singlet exciton fission
Place:Alicante (Spain)
Date:21-22 January 2016