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Authors: Mario Piris
Title: Progress in Natural Orbital Functional Theory: Uncovering AIMD based on Global NOF
Type of contribution: Talk
Conference name: 24th European Conference on the Dynamics of Molecular Systems (MOLEC 2024)
Location/Venue: Aarhus, Denmark / Navitas
Start date: 30/06/2024
End date: 05/07/2024
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Authors: Luis Soriano Agueda, Eduard Matito
Title: Should electronic delocalization be associated with aromaticity? The case of c-P6 T6^6+
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Guillem Vila Siles, Eduard Matito, Josep M. Luis
Title: Spurious Oscillations in the electronic contributions to nonlinear optical properties
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Joan Grèbol-Tomàs, Eduard Matito, Pedro Salvador
Title: Evaluating Aromaticity in Large Conjugated Systems with Hilbert-Space-Based Atomic Partitions
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: R. R. Ferradás, M. Rodríguez-Mayorga, E. Ramos-Cordoba, J. Cioslowski, E. Matito
Title: DFA calibration from highly-accurate energies and densities at different correlation regimes
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Markel Ylla, Eloy Ramos Cordoba, Eduard Matito
Title: Development of electron correlation indicators
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Alicia Omist, David Casanova
Title: Electronicand magnetic propertiesof triangulene monomer and itsoligomers
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Mikel Irigoyen, Fernando Ruipérez, Jon M. Matxain
Title: Theoretical study of the mechanical properties of PP-EPDM
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Roberto A. Boto, David Casanova
Title: Electron-spin relaxation in boron-doped graphene nanofragments
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: J. Domínguez-Calvo, R. Ferradas, E. Ramos-Cordoba, E. Matito
Title: An unexpected problem of astrochemical significance and a healing strategy
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: J. M. Luis, S. P. Sitkiewicz, A. Paulau, G. Vila, R. R. Ferradás, E. Ramos-Cordoba, R. Zalesny, E. Matito
Title: Spurious Oscillations along the Nuclear Displacements Caused by Density Functional Approximations
Type of contribution: Talk
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: V. Postils, Z. Burešová, D. Casanova, B. Champagne, F. Bureš, V. Rodriguez, F. Castet
Title: Tunning Second-order NonLinear Optical Properties through symmetry in Pyrazine Derivatives
Type of contribution: Talk
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Julen Aduriz-Arrizabalaga, Xabier Lopez, David De Sancho
Title: Obtaining accurate A-Zn(II) ensembles from molecular modelling and Bayesian/Maximum Entropy reweighting
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: R. Bergua, J. M. Mercero, E. Jimenez-Izal
Title: Ab-initio Molecular Dynamics of Pt8 in gas phase to address fluxionality in metal nanoclusters
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: R. Bergua, J. M. Mercero, E. Jimenez-Izal
Title: Study of Pt8 in gas phase. Ab-initio molecular dynamics to address fluxionality
in metal nanoclusters
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Mikel Loizate, Jon Zubelzu, Elena Formoso, Luca Salassa, Elixabete Rezabal
Title: Understanding the Molecular Structure of Choline Geranate (CAGE) in Water: Insights from Molecular Dynamics Simulations
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Eloy Ramos-Cordoba, Xiang Xu, Luis Soriano-Argueda, Eduard Matito
Title: Measures of Electron Correlation for Multireference Diagnostics
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Andoni Ugartemendia, Abel de Cozar, Elisa Jimenez-Izal, Jose M. Mercero
Title: CO Poisoning Resistant Pt Catalysts Design through Ge Alloying
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Jon M. Matxain, Maria Zubiria, Miguel A. Huertos
Title: Hydrogen Tunneling in Catalytic Hydrolysis and Alcoholysis of Silanes
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Xuban Gastearena, Jon M. Matxain Beraza, Fernando Ruipérez
Title: Computational study of the Lewis acid and base-catalyzed zwitterionic ringexpansion polymerization (ZREP) of monosubstituted epoxides
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Elixabete Rezabal
Title: Choline-Based Deep Eutectic Solvents: one force field to rule them all?
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Maria Fuertes, Elena Formoso
Title: Phosphorated indoquinoline derivatives as Topoisomerase I inhibitors
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: D. Silva-Brea, D. de Sancho, X. Lopez
Title: Influence of metal binding on the conformational landscape of neuro-filament peptides.
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: J. Aduriz-Arrizabalaga, J. M. Mercero, D. De Sancho, X. Lopez
Title: Rules governing metal coordination in Aβ-Zn(II) complex models from quantum mechanical calculations
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Juan Felipe Huan Lew-Yee, Mario Piris
Title: Exploring INVEST molecules with Piris natural orbital functionals and the extended random phase approximation
Type of contribution: Póster
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Mario Piris
Title: Advancements in Natural Orbital Functional Theory: Unraveling Molecular Dynamics and Excited States
Type of contribution: Talk
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: D. Silva-Brea, J. Aduriz-Arrizabalaga, A. Urriolabeitia, D. de Sancho, X. Lopez
Title: Relevance of the conformational ensemble of selected intrinsically disordered peptides revealed by classical molecular dynamics simulations.
Type of contribution: Invited Talk
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: A. Ugartemendia, J. M. Ugalde, G. Frenking, E. Jimenez-Izal
Title: An exotic way for oxygen to dope graphene
Type of contribution: Talk
Conference name: Electronic Structure Principles and Applications (ESPA 2024)
Location/Venue: Tarragona, Spain / Palau de Congressos
Start date: 03/06/2024
End date: 07/06/2024
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Authors: Jon Uranga, Jin Ye, Sophia Bazzi, Kai Tittmann and Ricardo A. Mata
Title: A Lysine-Cysteine Redox Switch: The NOS Bridge
Type of contribution: Contributed Lecture
Conference name: The International Society of Quantum Biology and Pharmacology (ISQBP24)
Location/Venue: Athens, Greece
Start date: 19/05/2024
End date: 23/05/2024
