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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
