Kimika Teorikoa » Blog Archive » 2018 (Total=47)

2018 (Total=47)

Authors: M. Piris
Title: Global Method for Electron Correlation based on NOF theory
Type of contribution: Invited Talk
Conference name: n/a
Location/Venue: Universidade Federal de Juiz de Fora, Brasil / Departamento de Física
Start date: 11/12/18
End date: 11/12/18

Authors: Olatz Uranga-Barandiaran, Frédéric Castet and David Casanova
Title: Photophysical Properties of Molecular Aggregates, MT180
Type of contribution: Oral Communication
Conference name: Euskampus Bordeaux Eguna
Location/Venue: Donostia, Spain
Start date: 30/11/2018
End date: 30/11/2018

Authors: M. Piris
Title: Natural Orbital Functional Theory
Type of contribution: Invited Talk
Conference name: n/a
Location/Venue: Laboratoire de Chimie Quantique, Université de Strasbourg, France / Salle du Conseil
Start date: 29/11/18
End date: 29/11/18

Authors: Olatz Uranga-Barandiaran, Manon Catherin, Elena Zaborova, Anthony D’Aléo, Frédéric Fages, Frédéric Castet and David Casanova
Title: Optical properties of quadrupolar and bi-quadrupolar dyes
Type of contribution: Oral Communication
Conference name: Second Transborder QuantumChemPhys Lab Meeting
Location/Venue: Baiona, France/ Hotel Le Bayonne
Start date: 05/11/2018
End date: 06/11/2018

Authors: Verònica Postils, Eloy Ramos-Córdoba, Pedro Salvador
Title: Oxidation States from Wavefunction Analyses: the EOS Formalism
Type of contribution: Oral Communication
Conference name: Second Transborder QuantumChemPhys Lab Meeting
Location/Venue: Baiona, France / Hotel Le Bayonne
Start date: 05/11/18
End date: 06/11/18

Authors: Elisa Jimenez-Izal, Anastassia N. Alexandrova
Title: Nanoalloying MgO-Deposited Pt Clusters with Si for Controlling the
Selectivity of Alkane Dehydrogenation
Type of contribution: Invited talk
Conference name: Second Transborder QuantumChemPhys Lab Meeting
Location/Venue: Baiona, France / Hotel Le Bayonne
Start date: 05/11/2018
End date: 06/11/2018

Authors: María Eugenia Sandoval-Salinas and David Casanova
Title: Singlet Fission in Homo-conjugated Dimers
Type of contribution: Oral Communication
Conference name: Second Transborder QuantumChemPhys Lab Meeting
Location/Venue: Baiona, France / Hotel Le Bayonne
Start date: 05/11/18
End date: 06/11/18

Authors: M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba and E. Matito
Title: A Novel Signature of Dispersion Interactions: Intracule functions.
Type of contribution: Oral Communication
Conference name: Second Transborder QuantumChemPhys Lab Meeting
Location/Venue: Baiona, France / Hotel Le Bayonne
Start date: 05/11/18
End date: 06/11/18

Authors: M. Piris
Title: Recent Advances in Natural Orbital Functional Theory
Type of contribution: Invited Talk
Conference name: 23rd International Workshop on Quantum Systems in Chemistry, Physics and Biology (QSCP XXIII)
Location/Venue: Kruger National Park, South Africa / Mopani Camp Conference Center
Start date: 23/09/18
End date: 29/09/18

Authors: S. J. Grabowski
Title: Theoretical analysis of properties of doping graphene with nitrogen and with boron
Type of contribution: Invited Talk
Conference name: 13th International Conference on Solid State Chemistry
Location/Venue: Pardubice, Czech Republic / University of Pardubice
Start date: 16/09/2018
End date: 21/09/2018

Authors: Verònica Postils, Eloy Ramos-Córdoba, Josep M. Luis, Pedro Salvador
Title: Overcoming IUPAC’s Approach to Assign Oxidation States by the EOS Formalism
Type of contribution: Invited Talk
Conference name: Second European Simposium on Chemical Bonding (ESCB2)
Location/Venue: Oviedo, Spain / Palace of Exhibitions and Congresses (PEC)
Start date: 03/09/18
End date: 07/09/18

Authors: M. Via-Nadal, M. Garcia-Borràs, J. M. Luis and E. Matito
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Type of contribution: Oral Communication
Conference name: Second European Symposium on Chemical Bonding (ESCB2)
Location/Venue: Oviedo, Spain / Palace of Exhibitions and Congresses (PEC)
Start date: 03/09/18
End date: 07/09/18

Authors: I. Casademont-Reig, E. Ramos-Cordoba, M. Torrent-Sucarrat, and E. Matito.
Title: New Tool to Unveil Nanoring’s Aromaticity
Type of contribution: Poster
Conference name: Second European Symposium on Chemical Bonding (ESCB2).
Location/Venue: Oviedo, Spain / Palace of Exhibitions and Congresses (PEC)
Start date: 03/09/18
End date: 07/09/18

Authors: María Eugenia Sandoval-Salinas and David Casanova
Title: Intermolecular Singlet Fission in Homo-Conjugated Dimers
Type of contribution: Oral Communication
Conference name: Second European Symposium on Chemical Bonding (ESCB2)
Location/Venue: Oviedo, Spain / Palace of Exhibitions and Congresses (PEC)
Start date: 03/09/18
End date: 07/09/18

Authors: E. Rezabal
Title: Ionic liquids for biomass treatment: a computational approach
Type of contribution: Invited talk
Conference name: Energy Materials and Nanotechnology (EMN Lyon Meeting 2018)
Location/Venue: Lyon, France
Start date: 06/08/18
End date:10/08/18

Authors: Jesus M. Ugalde
Title: Natural orbital functional theory of the molecular electronic structure
Type of contribution: Invited Talk
Conference name: Molecular Electronic Structure
Location/Venue: Metz, France / Université de Lorraine
Start date: 28/08/18
End date: 31/08/18

Authors: Jesus M. Ugalde
Title: Activating methane by ligated transition metal compounds. A mechanistic study of the gas-phase thermal activation of methane by the nickel hydride hydroxycation.
Type of contribution: Invited Talk
Conference name: n/a
Location/Venue: Beijing, China / Tsinghua University
Start date: 26/08/18
End date: 26/08/18

Authors: Jesus M. Ugalde
Title: Exact Exchange-Correlation Functional for the Infinitely Stretched Hydrogen Molecule
Type of contribution: Invited Talk
Conference name: n/a
Location/Venue: Beijing, China / Tsinghua University
Start date: 25/08/18
End date: 25/08/18

Authors: Jesus M. Ugalde
Title: Benefits from Electronic Structure Computing. A Case Study: Modeling of Electron Transfer triggered by Quantum Dot Photoactivation
Type of contribution: Invited Talk
Conference name: n/a
Location/Venue: Nanjing, China / Nanjing Technical University
Start date: 23/08/18
End date: 23/08/18

Authors: Jesus M. Ugalde
Title: Activating methane by ligated transition metal compounds. A mechanistic study of the gas-phase thermal activation of methane by the nickel hydride hydroxycation
Type of contribution: Invited Talk
Conference name: n/a
Location/Venue: Suzhou, China / Soochow University
Start date: 21/08/18
End date: 21/08/18

Authors: Jesus M. Ugalde
Title: Structure, stability and optical properties of bimetallic subnanoclusters
Type of contribution: Invited Talk
Conference name: 2nd International Symposium of new molecules and clusters
Location/Venue: Shanghai, China / FUDAN University
Start date: 18/08/18
End date: 20/08/18

Authors: J. I. Mujika
Title: Hydrolysis Reaction on Metal Bound ATP: Effect of the Metal on the Reaction
Type of contribution: Poster
Conference name: 11th Congress on Electronic Structure Principles and Applications (ESPA)
Location/Venue: Toledo, Spain/ Universidad de Castilla y la Mancha
Start date: 17/07/2018
End date: 19/07/2018

Authors: Olatz Uranga-Barandiaran, Manon Catherin, Elena Zaborova, Anthony D’Aléo, Frédéric Fages, Frédéric Castet and David Casanova
Title: Optical properties of quadrupolar and bi-quadrupolar dyes
Type of contribution: Poster
Conference name: 11th Congress on Electronic Structure Principles and Applications (ESPA)
Location/Venue: Toledo, Spain/ Universidad de Castilla y la Mancha
Start date: 17/07/2018
End date: 19/07/2018

Authors: Jesus M. Ugalde
Title: Activating Methane with Ligated transition metal complexes
Type of contribution: Invited Talk
Conference name: 11th Congress on Electronic Structure Principles and Applications (ESPA 2018)
Location/Venue: Toledo, Spain / Universidad de Castilla y la Mancha
Start date: 17/07/18
End date: 19/07/18

Authors: I. Casademont-Reig, E. Ramos-Cordoba, M. Torrent-Sucarrat, and E. Matito.
Title: The challenge to describe six-porphyrin nanoring’s aromaticity
Type of contribution: Poster
Conference name: 11th Congress on Electronic Structure: Principles and Applications (ESPA 2018)
Location/Venue: Campus Tecnológico Fábrica de Armas Avda. Carlos III, 21 45071- Toledo.
Start date: 17/07/18
End date: 19/07/18

Authors: E. Formoso
Title: A Computational Approach to the Structural Toxicity of Aluminum with Biomolecules
Type of contribution: Invited Talk
Conference name: 11th Congress on Electronic Structure: Principles and Applications (ESPA 2018)
Location/Venue: Toledo, Spain / Universidad de Castilla y la Mancha
Start date: 17/07/18
End date: 19/07/18

Authors: María Eugenia Sandoval-Salinas and David Casanova
Title: Tuning the radical character of small graphene fragments
Type of contribution: Poster
Conference name: 11th Congress on Electronic Structure Principles and Applications (ESPA 2018)
Location/Venue: Toledo, Spain / Universidad de Castilla y la Mancha
Start date: 17/07/18
End date: 19/07/18

Authors: E. Rezabal
Title: Biomass treatment by ionic liquids
Type of contribution: Poster
Conference name: 11th Congress on Electronic Structure Principles and Applications (ESPA 2018)
Location/Venue: Toledo, Spain / Universidad de Castilla y la Mancha
Start date: 17/07/18
End date:19/07/18

Authors: Rafael Grande-Aztatzi, Gernot Frenking and Jesus M. Ugalde
Title: Copper mediated electron delocalization in the Cu(x)(CH)n (x= 0, I, II; n= 3, 4, 5, 6) metallacycles
Type of contribution: Poster
Conference name: 11th Congress on Electronic Structure Principles and Applications (ESPA 2018)
Location/Venue: Toledo, Spain / Universidad de Castilla y la Mancha
Start date: 17/07/18
End date: 19/07/18

Authors: M. Piris
Title: Global method for electron correlation based on the NOF theory
Type of contribution: Invited Talk
Conference name: 11th Congress on Electronic Structure Principles and Applications (ESPA 2018)
Location/Venue: Toledo, Spain / Universidad de Castilla y la Mancha
Start date: 17/07/18
End date: 19/07/18

Authors: M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba, E. Matito.
Title: Splitting the Coulomb Hole into its Dynamic and Nondynamic Contributions
Type of contribution: Poster
Conference name: 11th Congress on Electronic Structure Principles and Applications (ESPA 2018)
Location/Venue: Toledo, Spain / Universidad de Castilla y la Mancha
Start date: 17/07/18
End date: 19/07/18

Authors: Ion Mitxelena and Mario Piris
Title: Natural Orbital Functional Theory
Type of contribution: Invited Talk
Conference name: LQCT Seminar
Location/Venue: La Habana, Cuba / FQ, Universidad de la Habana
Start date: 12/07/18
End date: 12/07/18

Authors: Olatz Uranga-Barandiaran, Manon Catherin, Elena Zaborova, Anthony D’Aléo, Frédéric Fages, Frédéric Castet and David Casanova
Title: Aggregates of Curcuminoid BF2-Dyes
Type of contribution: Poster
Conference name: 21ème Journée de l’école doctorale des Sciences Chimiques de l’Université de Bordeaux
Location/Venue: Bordeaux, France
Start date: 07/06/2018
End date: 07/06/2018

Authors: Elisa Jimenez-Izal, Anastassia N. Alexandrova
Title: Theoretical prediction of novel 2D materials with unique electronic properties
Type of contribution: Poster
Conference name: Novel 2D Materials Explored via Scanning Probe Microscopy & Spectroscopy
Location/Venue: Donostia
Start date: 25/06/2018
End date: 29/06/2018

Authors: Elisa Jimenez-Izal, Anastassia N. Alexandrova
Title: Improving the durability of Pt nanocatalysts for alkane dehydrogenation
Type of contribution: Poster
Conference name: 16th International Congress of Quantum Chemistry
Location/Venue: Menton, France
Start date: 18/06/2018
End date: 23/06/2018

Authors: I. Mitxelena, M. Rodríguez-Mayorga, M. Piris.
Title: On the performance of natural orbital functional theory on strongly correlated systems.
Type of contribution: Poster
Conference name: 16th ICQC Satellite Meeting on Strong Correlation in Electronic Structure Theory
Location/Venue: Strasbourg, France / National University Library
Start date: 24/06/18
End date: 27/06/18

Authors: M. Via-Nadal, M. Rodríguez-Mayorga, E. Ramos-Cordoba, E. Matito.
Title: Separation of the Coulomb Hole into Weak and Strong Correlation Contributions.
Type of contribution: Oral Communication
Conference name: 16th ICQC Satellite Meeting on Strong Correlation in Electronic Structure Theory
Location/Venue: Strasbourg, France / National University Library
Start date: 24/06/18
End date: 27/06/18

Authors: S. J. Grabowski
Title: Beryllium and magnesium bonds reveal similar properties as hydrogen bond
Type of contribution: Plenary Lecture
Conference name: From calculations to experiment in chemistry and biology – Central European School of Physical Organic Chemistry
Location/Venue: University of Wroclaw/ Karpacz, Poland
Start date: 04.06.2018
End date: 08.06.2018

Authors: S. J. Grabowski
Type of contribution: Chairman of the session
Conference name: From calculations to experiment in chemistry and biology – Central European School of Physical Organic Chemistry
Location/Venue: University of Wroclaw/ Karpacz, Poland
Start date: 04.06.2018
End date: 08.06.2018

Authors: María Eugenia Sandoval-Salinas and David Casanova
Title: Singlet fission in homo-conjugated dimers
Type of contribution: Poster
Conference name: 2nd International Symposium on Singlet Fission and Photon Fusion: Emerging Solar Technologies (ISPF2)
Location/Venue: Gothenburg, Sweden / Chalmers Conference Center
Start date: 16/04/18
End date: 19/04/18

Authors: I. Casademont-Reig, T. Woller, J. Contreras-García, E. Ramos-Cordoba, M. Alonso, M. Torrent-Sucarrat, E. Matito
Title: New tool to explore electron conjugation in porphyrinoids
Type of contribution: Oral Communication
Conference name: 9th European Symposium on Computing p-Conjugated Compounds (CpiC 2018)
Location/Venue: Naples, Italy / Centro Congressi Federico II
Start date: 18/01/18
End date: 19/01/18

Authors: I. Casademont-Reig, E. Ramos-Cordoba, M. Torrent-Sucarrat, and E. Matito
Title: Disclosing Six-porphyrin Nanoring’s Aromaticity
Type of contribution: Oral Communication
Conference name: Young Researchers Symposium. Girona Seminar 2018
Location/Venue: Girona / The Auditori of Centre Cultural La Mercè
Start date: 03/04/18
End date: 03/04/18

Authors: I. Casademont-Reig, C. Casadevall, A. Call, J. Lloret, E. Ramos-Cordoba, E. Matito
Title: Computational Modeling of Versatile Photosensitizers
Type of contribution: Poster
Conference name: Girona Seminar 2018. Predictive Catalysis Transition-Metal Reactivity by Design
Location/Venue: Girona / The Auditori of Centre Cultural La Mercè
Start date: 03/04/18
End date: 06/04/18

Authors: Mario Piris
Title: NOF-MP2: Global method for electron correlation
Type of contribution: Invited Talk
Conference name: 255th American Chemical Society National Meeting
Location/Venue: New Orleans, LA, USA / New Orleans Marriott Convention Center
Start date: 18/03/18
End date: 22/03/18

Authors: M. Via-Nadal, M. Garcia-Borràs, J.M. Luis, E. Matito.
Title: Reactivity Indices for Diels-Alder Regioselectivity Prediction in Fullerenes
Type of contribution: Poster
Conference name: Girona Seminar 2018: Predictive Catalysis. Transition-Metal Reactivity by Design
Location/Venue: Girona, Spain / The Auditori of Centre Cultural La Mercè
Start date: 03/04/18
End date: 06/04/18

Authors: Maria Eugenia Sandoval-Salinas, David Casanova
Title: Unveiling the Origin of Organic Polyradical Materials: Theoretical Study
Type of contribution: Oral communication
Conference name: XVII Escuela Nacional de Materiales Moleculares / XVII National School in Molecular Materials
Location/Venue: Torremolinos, Spain
Start date: 11/02/18
End date: 15/02/18

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: Oral Communication
Conference name: 9th European Symposium on Computing p-Conjugated Compounds (CpiC)
Location/Venue: Naples, Italy / Centro Congressi Federico II
Start date: 18/01/18
End date: 19/01/18