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Authors: Elisa Jimenez-Izal
Title: Computational design of Pt-based nanocatalysts
Type of contribution: Oral presentation
Conference name: XXXVII Bienal de la Real Sociedad Española de Química (RSEQ)
Location/Venue: Donostia
Start date: 26/05/2019
End date: 30/05/2019
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Authors: Elisa Jimenez-Izal, Anastassia Alexandrova
Title: Novel 2D materials: computational prediction
Type of contribution: poster
Conference name: Theoretical Chemistry and Computational Modeling: 20 years promoting Excellence in Science (20TCCM)
Location/Venue: Donostia
Start date: 30/05/2019
End date: 01/06/2019
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Authors: Mario Piris
Title: Natural Orbital Functional for Multiplets
Type of contribution: Invited Talk
Conference name: 9th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC-9)
Location/Venue: Sydney, Australia / Abercrombie Business School of the University of Sydney.
Start date: 30/09/2019
End date: 03/10/2019
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Authors: Irene Casademont, Carla Casadevall, Arnau Call, Julio Lloret, Eloy Ramos-Cordoba, Eduard Matito
Title: Computational modeling of versatile photosensitizers
Type of contribution: Poster
Conference name: European Summerschool in Quantum Chemistry
Location/Venue: Palermo, Sicily / Hotel Torre Normanna
Start date: 08/09/2019
End date: 21/09/2019
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Authors: Mario Piris
Title: Natural Orbital Functional for Multiplets
Type of contribution: Invited Talk
Conference name: 24st International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP-XXIV)
Location/Venue: Odessa, Ukraine / Odessa State Environmental University
Start date: 18/08/2019
End date: 24/08/2019
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Authors: S.J. Grabowski
Title: Interactions Involving 13-17 Groups´ Elements Acting as the Lewis Acid
Type of contribution: Invited lecture
Conference name: 32nd European Crystallographic Meeting 2019
Location/Venue: Vienna, Austria / University of Vienna
Start date: 18.08.2019
End date: 23.08.2019
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Authors: S.J. Grabowski
Title: Sigma-Hole Bonds of Tetrahedral Centres
Type of contribution: Keynote lecture
Conference name: 1st International Conference on Noncovalent Interactions (ICNI)
Location/Venue: Lisbon, Portugal / University of Lisbon
Start date: 02.08.2019
End date: 06.08.2019
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Authors: S.J. Grabowski
Type of contribution: Chairman of the session
Conference name: 1st International Conference on Noncovalent Interactions (ICNI)
Location/Venue: Lisbon, Portugal / University of Lisbon
Start date: 02.08.2019
End date: 06.08.2019
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Authors: Irene Casademont-Reig, Eloy Ramos-Cordoba, Miquel Torrent-Sucarrat, Eduard Matito
Type of contribution: Oral Contribution
Conference name: First International Conference on Excited State Aromaticity and Antiarmoaticity
Location/Venue: Sigtuna, Sweden / Sigtunastiftelsen
Start date: 30/07/2019
End date: 02/08/2019
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Authors: Ion Mitxelena, Mario Piris
Title: NOF theory: an alternative to DFT
Type of contribution: Oral Communication
Conference name: 18th International Conference on Density-Functional Theory and its applications
Location/Venue: Alicante, Spain / University of Alicante
Start date: 22/07/2019
End date: 26/07/2019
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Authors: Mauricio Rodriguez-Mayorga, M. Gimferrer, Ion Mitxelena, Eduard Matito, Mario Piris
Title: An heuristic path to go beyond JKL-only functionals in reduced density matrix functional theory
Type of contribution: Oral Communication
Conference name: 18th International Conference on Density-Functional Theory and its applications
Location/Venue: Alicante, Spain / University of Alicante
Start date: 22/07/2019
End date: 26/07/2019
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Authors: Adrià Gil, Iker Ortiz de Luzuriaga
Title: Using DFT Methods as Alternative to QM/MM Approach in Large Biochemical Systems by means of the Spanish Initiative for Electronic Simulations with Thousands of Atoms (SIESTA)
Type of contribution: Oral Communication
Conference name: 18th International Conference on Density-Functional Theory and its applications
Location/Venue: Alicante, Spain / University of Alicante
Start date: 22/07/2019
End date: 26/07/2019
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Authors: Xiang Xu, Sebastian Sitkiewicz, Eloy Ramos-Cordoba, Xabier Lopez, Eduard Matito
Title: Analysis of Dynamic and Nondynamic Correlation Diagnostics
Type of contribution: Poster
Conference name: 18th International Conference on Density-Functional Theory and its applications
Location/Venue: Alicante, Spain / University of Alicante
Start date: 22/07/2019
End date: 26/07/2019
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Authors: Mireia Via-Nadal, Mauricio Rodrıguez-Mayorga, Eloy Ramos-Cordoba, Eduard Matito
Title: Salient signature of van der Waals interactions
Type of contribution: Poster
Conference name: 18th International Conference on Density-Functional Theory and its applications
Location/Venue: Alicante, Spain / University of Alicante
Start date: 22/07/2019
End date: 26/07/2019
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Authors: Sebastian P. Sitkiewicz, Miroslav Medved, Eduard Matito, Josep M. Luis, Robert Zalesny
Title: Are DFAs reliable for the calculation of electronic and vibrational high-order electric properties?
Type of contribution: Oral Communication
Conference name: 18th International Conference on Density-Functional Theory and its applications
Location/Venue: Alicante, Spain / University of Alicante
Start date: 22/07/2019
End date: 26/07/2019
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Authors: Eloy Ramos-Cordoba, Mauricio Rodriguez-Mayorga, Jerzy Cioslowski, Eduard Matito
Title: Density functional approximation assessment from quasi-exact energies and densities at different correlation strengths
Type of contribution: Oral Communication
Conference name: 18th International Conference on Density-Functional Theory and its applications
Location/Venue: Alicante, Spain / University of Alicante
Start date: 22/07/2019
End date: 26/07/2019
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Authors: Eduard Matito, Mireia Via-Nadal, Mauricio Rodrıguez-Mayorga, Eloy Ramos-Cordoba
Title: Singling Out Dynamic and Nondynamic Correlation
Type of contribution: Invited Talk
Conference name: 18th International Conference on Density-Functional Theory and its applications
Location/Venue: Alicante, Spain / University of Alicante
Start date: 22/07/2019
End date: 26/07/2019
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Authors: Raúl Quintero-Monsebaiz, Alberto Vela, Ion Mitxelena, Mauricio Rodriguez-Mayorga, Mario Piris
Title: Spin polarized natural orbital functional theory
Type of contribution: Oral Communication
Conference name: 4th Current Topics in Computational Chemistry
Location/Venue: Quito, Ecuador / Universidad San Francisco de Quito
Start date: 01/07/2019
End date: 05/07/2019
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Authors: S.J. Grabowski
Title: What is unique for tetrel bonds compared to interactions involving 15-17 groups?
Type of contribution: Keynote lecture
Conference name: Royal Society of Chemistry International Workshop: Prospective Crystal Engineering
Location/Venue: Lecce, Italy / Royal Society of Chemistry
Start date: 06.06.2019
End date: 07.06.2019
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Authors: Mario Piris
Title: NOF-MP2: Global method for electron correlation
Type of contribution: Invited Talk
Conference name: n/a
Location/Venue: Munich, Germany / Theoretical Chemistry Chair, LMU
Start date: 17/06/19
End date: 21/06/19
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Authors: Mario Piris
Title: Natural Orbital Functional Theory
Type of contribution: Invited Talk
Conference name: n/a
Location/Venue: Munich, Germany / Theoretical Chemistry Chair, LMU
Start date: 17/06/19
End date: 21/06/19
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Authors: Xiang Xu
Title: Analysis of dynamic and non-dynamic correlation diagnotics
Type of contribution: Invited Talk
Conference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Location/Venue: Vigo, Spain / Hotel Hesperia Vigo
Start date: 06/06/2019
End date: 07/06/2019
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Authors: Maria Zubiria Ulacia
Title: Characterization of the lowest triplet state in PDI agreggates
Type of contribution: Invited Talk
Conference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Location/Venue: Vigo, Spain / Hotel Hesperia Vigo
Start date: 06/06/2019
End date: 07/06/2019
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Authors: Maialen Galdeano Fraile
Title: Frustrated Lewis pairs as dynamic cross links for responsive polymers
Type of contribution: Invited Talk
Conference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Location/Venue: Vigo, Spain / Hotel Hesperia Vigo
Start date: 06/06/2019
End date: 07/06/2019
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Authors: Mikel Irigoyen Urtasun
Title: Diselenide bond as an alternative to disulfide bond in self-healing materials
Type of contribution: Invited Talk
Conference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Location/Venue: Vigo, Spain / Hotel Hesperia Vigo
Start date: 06/06/2019
End date: 07/06/2019
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Authors: José Manuel Lanuza Delgado
Title: Aluminiun ion promoted DPPH: Scavenging reaction of the hydroquinone
Type of contribution: Invited Talk
Conference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Location/Venue: Vigo, Spain / Hotel Hesperia Vigo
Start date: 06/06/2019
End date: 07/06/2019
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Authors: Xabier Lopez
Title: Mappin affinity of aluminium to biomolecules, using a computational approach
Type of contribution: Invited Talk
Conference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Location/Venue: Vigo, Spain / Hotel Hesperia Vigo
Start date: 06/06/2019
End date: 07/06/2019
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Authors: Maria Eugenia Sandoval Salinas
Title: Triangular Graphene nano-fragments: tuning the radical character
Type of contribution: Invited Talk
Conference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Location/Venue: Vigo, Spain / Hotel Hesperia Vigo
Start date: 06/06/2019
End date: 07/06/2019
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Authors: Ion Mitxelena Echeverria
Title: Multiplet calculation of strongly correlated electrons
Type of contribution: Invited Talk
Conference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Location/Venue: Vigo, Spain / Hotel Hesperia Vigo
Start date: 06/06/2019
End date: 07/06/2019
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Authors: Mario Piris
Title: Natural Orbital Functional for Multiplets
Type of contribution: Invited Talk
Conference name: 2nd International Vigo Meeting on Advanced Computational Chemistry (IViMACC)
Location/Venue: Vigo, Spain / Hotel Hesperia Vigo
Start date: 06/06/2019
End date: 07/06/2019
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Authors: Irene Casademont-Reig
Type of contribution: Attendant
Conference name: 3rd HORTON-ChemTools Workshop
Location/Venue: Paris / Pierre-and-Marie Campus of Sorbonne University
Start date: 20/05/2019
End date: 24/05/2019
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Authors: Irene Casademont-Reig, Miquel Torrent-Sucarrat and Eduard Matito
Title: Applicability of Baird’s Rule on Expanded Porphyrins
Type of contribution: Poster
Conference name: XXXVII Reunión Bienal de la Real Sociedad de Química
Location/Venue: Donostia / Palacio de congresos Kursaal
Start date: 26/05/2019
End date: 30/05/2019
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Authors: Irene Casademont-Reig, Miquel Torrent-Sucarrat and Eduard Matito
Title: Applicability of Baird’s Rule on Expanded Porphyrins
Type of contribution: Poster
Conference name: Theoretical Chemistry and Computational Modeling: 20 years promoting Excellence in Science
Location/Venue: Donostia / Palacio Miramar
Start date: 30/05/2019
End date: 01/06/2019
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Authors: Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba and Eduard Matito
Title: A Novel Signature of Dispersion Interactions
Type of contribution: Oral Communication
Conference name: XXXVII Bienal de la Real Sociedad Española de Química (RSEQ) 2019
Location/Venue: Donostia – San Sebastián / Auditorio Kursaal
Start date: 26/05/2019
End date: 30/05/2019
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Authors: Mario Piris
Title: Approximate Natural Orbital Functional Theory
Type of contribution: Invited Talk
Conference name: n/a
Location/Venue: Oxford, United Kingdom / Clarendon Laboratory, University of Oxford
Start date: 06/05/19
End date: 10/05/19
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Authors: Olatz Uranga-Barandiaran, Abel Carreras, Frédéric Castet and David Casanova
Title: Photophysics of Molecular Aggregates from Excited State Diabatization
Type of contribution: Oral Communication
Conference name: Symposyum on Computing pi-Conjugated Compounds
Location/Venue: Valencia, Spain
Start date: 01/02/2019
End date: 02/02/2019
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Authors: Irene Casademont-Reig, Miquel Torrent-Sucarrat, Eduard Matito
Title: Aplicability of the Baird’s Rule on Expanded Porphyrins
Type of contribution: Oral Communication
Conference name: 10th Symposium on Computing π -Conjugated Compounds (CπC-10)
Location/Venue: Sala de la Muralla, Valencia, Spain / Colegio Mayor Rector Peset
Start date: 01/02/2019
End date: 02/02/2019
