Theoretical Chemistry and Computational Modelling

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Risultati finali

Oral Reports-1

Oral Communications that each ESR must present mandatorily in the Second Annual Workshop that will be organized during the three years of the JDP. In these oral communictions the ESR should present the results achieved in their research activity during the first year of his/her PhD Thesis. These reports, will be evaluated by the external experts invited to participate in the Workshop, as well as by the members of the Academic Committee attending to the quality and clarity of the oral presentation and the ability of the ESR to answer questions related with his/her work.

Oral reports-2

Oral Communications that each ESR must present mandatorily in the Second Annual Workshop that will be organized during the three years of the JDP. In these oral communictions the ESR should present the results achieved in their research activity during the second year of his/her PhD Thesis. These reports, will be evaluated by the external experts invited to participate in the Workshop, as well as by the members of the Academic Committee attending to the quality and clarity of the oral presentation and the ability of the ESR to answer questions related with his/her work.

Thesis

Near the end of the Doctorate program, likely within the 42 and the 48 month, 15 Doctoral Thesis should be delivered, and defended accroding to the program's regulations.

Newsletters

The Young Researcher Forum already has a Newsletter, whose editor is an ESR, who shares the responsibility, for a period of one year, with another ESR from a different Institution, as co-editor. After this period of one year the Co-Editor will assume the role of Editor and a new co-editor, should be elected by the YRF. The first Newsletter is expected to be delivered on month 19th, the second in month 31 and the third in month 40

Course on Project Management

This course on project management will be organized by practical reasons in coincidence with one of the Annual Workshops and will be coordinated by Atria Science. The objective is to provide the ESRs with the necessary tools to accomplish successfully the management of a scientific project in all its aspects.

Tutorial-2

Tutorial coordinated by UNIVIE and devoted to get the ESRs familiarized with the SHARC code which deals with multistate phenomena and dynamics with state hopping, essential in modern chemistry.

Core Course

First common training activity mandatory for all ESRs. This course will gather together all the ESRs for a period of three weeks in Madrid. The Core Course provides them with a first presentation of the basic characteristics of the EJD-TCCM program and of the different groups participating in the ITN-EJD. The remaining of this Core Course is devoted to their formation on transferable skills: i) communication in scientific research, including both scientific writing and oral presentations, ii)formulation of a research work plan, definition of objectives, timing, testing hypotheses, iii) literature and searching of scientific information and patent review, iv) group working, v) preparation and delivering of (written and oral) progress reports, vi) Entrepreneurship.

Tutorial 3

This third tutorial will deal with a hot topic to be decided by the Supervisory Board. This tutorial will be organized in collaboration with ZCAM, which provides the necessary infrastructure through its facilities in Zaragoza, and also with the Doctoral School of the Paris-Saclay Consortium.

Repository

Our program is already contributing to build up a European repository on Theoretical Chemistry and Compotational Modelling in close collaboration with the European Chemsitry Thematic Network (ECTN). On top of that, in what respects to academic participants, the programs and codes developed in this network will be available to all partners, and there are plans to make the codes public and free through a specific European Repository.

School on HPC 3

A School on High Performance Computing coordinated by Master-Up and specifically focused on Grid Computing.

Tutorial 1

Tutorial organized with the direct participation of SCM devoted to acquire basic knowledge on the use of important of the ADF code heavily used in the the field of TCCM.

School on HPC-2

School on High Performance Computing leaded by CINECA and focused on scientific visualisation techniques, whihc have a paramount importance in scientific modelling.

School on HPC 1

School on High Performance Computing organized with the direct participation of the Barcelona Supercomputing Center (BSC) focused on the training in the use of parallel, cloud and grid computing,

Website

The first update of the webpage of the JDP is epxected to be done in the 4th month, once the Grant Agreement is signed and enter into force. We also envisaged to have a regular updating of the page, at least every three months and/or whenever there is some important issue related with the JDP that should be made public.

Papers-2

The Doctorate Prgram should finish with an appropriate dissemination of the most important results achieved through their publication in peer-review journals. Note that for the defence of the PhD thesis it is mandatory to have a minimum of two publications in peer-review journals. Hence, it is expected that around the end of the program, at least 15 papers in peer-review journals are going to be published associated with each of the research projects included in the JDP, altough more realistics expectations would be to have a body between 4 and 8 publications per Thesis.

Facebook

The consortium has created a Young Researcher Forum (YRF), which will create and maintain a facebook page on TCCM-EJD similar to that of the TCCM Master (www.facebook.com/emtccm?ref=profile)

Papers-1

A fundamental piece of our dissemination efforts is the publication of the research work in peer-review journals. Note that for the defence of the PhD thesis it is mandatory to have a minimum of two publications in peer-review journals. Hence, it is expected that around the midd-term of the program, at least 15 papers in peer-review journals are going to be published associated with each of the research projects included in the JDP.

Pubblicazioni

Increasing Radical Character of Large [ n ]cyclacenes Unveiled by Wave Function Theory

Autori: Stefano Battaglia, Noelia Faginas-Lago, Dirk Andrae, Stefano Evangelisti, Thierry Leininger
Pubblicato in: The Journal of Physical Chemistry A, Numero 121/19, 2017, Pagina/e 3746-3756, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.7b00123

Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach

Autori: Andi Cuko, Antoni Macià, Monica Calatayud, Stefan T. Bromley
Pubblicato in: Computational and Theoretical Chemistry, Numero 1102, 2017, Pagina/e 38-43, ISSN 2210-271X
Editore: Elsevier BV
DOI: 10.1016/j.comptc.2016.12.030

Ion-induced molecular growth in clusters of small hydrocarbon chains

Autori: Michael Gatchell, Rudy Delaunay, Giovanna D'Angelo, Arkadiusz Mika, Kostiantyn Kulyk, Alicja Domaracka, Patrick Rousseau, Henning Zettergren, Bernd A. Huber, Henrik Cederquist
Pubblicato in: Physical Chemistry Chemical Physics, Numero 19/30, 2017, Pagina/e 19665-19672, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/C7CP02090B

N 3 − $_{3}^{-}$ azide anion

Autori: Stefano Battaglia, Stefano Evangelisti, Noelia Faginas-Lago, Thierry Leininger
Pubblicato in: Journal of Molecular Modeling, Numero 23/10, 2017, ISSN 1610-2940
Editore: Springer Verlag
DOI: 10.1007/s00894-017-3468-8

Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations

Autori: Jake Wilson, Noelia Faginas-Lago, Jelle Vekeman, Inmaculada G. Cuesta, José Sánchez-Marín, Alfredo Sánchez de Merás
Pubblicato in: ChemPhysChem, Numero 19/6, 2018, Pagina/e 774-783, ISSN 1439-4235
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.201701387

Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly

Autori: Baillie A. DeHaven, Dustin W. Goodlett, Ammon J. Sindt, Niklas Noll, Martina De Vetta, Mark D. Smith, Corey R. Martin, Leticia González, Linda S. Shimizu
Pubblicato in: Journal of the American Chemical Society, Numero 140/40, 2018, Pagina/e 13064-13070, ISSN 0002-7863
Editore: American Chemical Society
DOI: 10.1021/jacs.8b08501

A quantum-classical study of the OH + H 2 reactive and inelastic collisions

Autori: Carles Martí, Leonardo Pacifici, Antonio Laganà, Cecilia Coletti
Pubblicato in: Chemical Physics Letters, Numero 674, 2017, Pagina/e 103-108, ISSN 0009-2614
Editore: Elsevier BV
DOI: 10.1016/j.cplett.2017.02.040

Knockout driven fragmentation of porphyrins

Autori: Linda Giacomozzi, Michael Gatchell, Nathalie de Ruette, Michael Wolf, Giovanna D'Angelo, Henning T. Schmidt, Henrik Cederquist, Henning Zettergren
Pubblicato in: Physical Chemistry Chemical Physics, Numero 19/30, 2017, Pagina/e 19750-19755, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c7cp01583f

A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes

Autori: Juan Sanz García, Francesco Talotta, Fabienne Alary, Isabelle Dixon, Jean-Louis Heully, Martial Boggio-Pasqua
Pubblicato in: Molecules, Numero 22/10, 2017, Pagina/e 1667, ISSN 1420-3049
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules22101667

Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case

Autori: Jon I. Mujika, Gabriele Dalla Torre, Xabier Lopez
Pubblicato in: Physical Chemistry Chemical Physics, Numero 20/23, 2018, Pagina/e 16256-16265, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp02962h

Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals

Autori: Meilani Wibowo, Maurizio Persico, Giovanni Granucci
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/2, 2019, Pagina/e 692-701, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp05474f

Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

Autori: Andrew J. Atkins, Francesco Talotta, Leon Freitag, Martial Boggio-Pasqua, Leticia González
Pubblicato in: Journal of Chemical Theory and Computation, Numero 13/9, 2017, Pagina/e 4123-4145, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.7b00379

Highly efficient surface hopping dynamics using a linear vibronic coupling model

Autori: Felix Plasser, Sandra Gómez, Maximilian F. S. J. Menger, Sebastian Mai, Leticia González
Pubblicato in: Physical Chemistry Chemical Physics, Numero 21/1, 2019, Pagina/e 57-69, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp05662e

Oxygen Vacancies in Oxide Nanoclusters: When Silica Is More Reducible Than Titania

Autori: Andi Cuko, Stefan T. Bromley, Monica Calatayud
Pubblicato in: Frontiers in Chemistry, Numero 7, 2019, ISSN 2296-2646
Editore: Frontier in Chemistry
DOI: 10.3389/fchem.2019.00037

The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach

Autori: Daniele Loco, Sandro Jurinovich, Lorenzo Cupellini, Maximilian F. S. J. Menger, Benedetta Mennucci
Pubblicato in: Photochemical & Photobiological Sciences, Numero 17/5, 2018, Pagina/e 552-560, ISSN 1474-905X
Editore: Royal Society of Chemistry
DOI: 10.1039/c8pp00033f

Signatures of Wigner localization in one-dimensional systems

Autori: Alejandro Diaz-Marquez, Stefano Battaglia, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger, J. A. Berger
Pubblicato in: The Journal of Chemical Physics, Numero 148/12, 2018, Pagina/e 124103, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/1.5017118

Insight into the optical properties of meso-pentafluorophenyl(PFP)-BODIPY: An attractive platform for functionalization of BODIPY dyes

Autori: Martina De Vetta, Inés Corral
Pubblicato in: Computational and Theoretical Chemistry, Numero 1150, 2019, Pagina/e 110-120, ISSN 2210-271X
Editore: Elsevier BV
DOI: 10.1016/j.comptc.2019.01.014

Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study

Autori: Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle M. Dixon, Leticia González, Martial Boggio-Pasqua
Pubblicato in: Journal of Chemical Theory and Computation, Numero 13/12, 2017, Pagina/e 6120-6130, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.7b00982

Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells

Autori: Maria A. Izquierdo, Ria Broer, Remco W. A. Havenith
Pubblicato in: The Journal of Physical Chemistry A, Numero 123/6, 2019, Pagina/e 1233-1242, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.8b12292

Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States

Autori: Martina De Vetta, Omar Baig, Dorika Steen, Juan Nogueira, Leticia González
Pubblicato in: Molecules, Numero 23/11, 2018, Pagina/e 2932, ISSN 1420-3049
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/molecules23112932

Hydrogen Bonding Regulates the Rigidity of Liposome-Encapsulated Chlorin Photosensitizers

Autori: Martina De Vetta, Leticia González, Juan J. Nogueira
Pubblicato in: ChemistryOpen, Numero 7/6, 2018, Pagina/e 475-483, ISSN 2191-1363
Editore: ChemistryOpen
DOI: 10.1002/open.201800050

Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme

Autori: Maximilian F. S. J. Menger, Felix Plasser, Benedetta Mennucci, Leticia González
Pubblicato in: Journal of Chemical Theory and Computation, Numero 14/12, 2018, Pagina/e 6139-6148, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.8b00763

Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

Autori: J. Vekeman, I. G. Cuesta, N. Faginas-Lago, J. Wilson, J. Sánchez-Marín, A. Sánchez de Merás
Pubblicato in: Physical Chemistry Chemical Physics, Numero 20/39, 2018, Pagina/e 25518-25530, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp03652g

The magnetic fingerprint of dithiazolyl-based molecule magnets

Autori: Tommaso Francese, Jordi Ribas-Arino, Juan J. Novoa, Remco W.A. Havenith, Ria Broer, Coen de Graaf, Mercè Deumal
Pubblicato in: Physical Chemistry Chemical Physics, Numero 20/31, 2018, Pagina/e 20406-20416, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c8cp03173h

A theoretical study on cyclacenes: Analytical tight-binding approach

Autori: Stefano Battaglia, Hai-Anh Le, Gian Luigi Bendazzoli, Noelia Faginas-Lago, Thierry Leininger, Stefano Evangelisti
Pubblicato in: International Journal of Quantum Chemistry, Numero 118/12, 2018, Pagina/e e25569, ISSN 0020-7608
Editore: John Wiley & Sons Inc.
DOI: 10.1002/qua.25569

The role of the long-range tail of the potential in O 2 + N 2 collisional inelastic vibrational energy transfers

Autori: Ernesto Garcia, Fernando Pirani, Antonio Laganà, Carles Martí
Pubblicato in: Physical Chemistry Chemical Physics, Numero 19/18, 2017, Pagina/e 11206-11211, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/c7cp01340j

Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation

Autori: Maximilian F. S. J. Menger, Stefano Caprasecca, Benedetta Mennucci
Pubblicato in: Journal of Chemical Theory and Computation, Numero 13/8, 2017, Pagina/e 3778-3786, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.7b00475

Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models

Autori: Martina De Vetta, Maximilian F. S. J. Menger, Juan J. Nogueira, Leticia González
Pubblicato in: The Journal of Physical Chemistry B, Numero 122/11, 2018, Pagina/e 2975-2984, ISSN 1520-6106
Editore: American Chemical Society
DOI: 10.1021/acs.jpcb.7b12560

The Role of Electronic Triplet States and High-Lying Singlet States in the Deactivation Mechanism of the Parent BODIPY: An ADC(2) and CASPT2 Study

Autori: Martina De Vetta, Leticia González, Inés Corral
Pubblicato in: ChemPhotoChem, 2018, ISSN 2367-0932
Editore: ChemPubSoc
DOI: 10.1002/cptc.201800169

A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission

Autori: Meilani Wibowo, Ria Broer, Remco W.A. Havenith
Pubblicato in: Computational and Theoretical Chemistry, Numero 1116, 2017, Pagina/e 190-194, ISSN 2210-271X
Editore: Elsevier BV
DOI: 10.1016/j.comptc.2017.03.013

Methane production by CO 2 hydrogenation reaction with and without solid phase catalysis

Autori: Stefano Falcinelli, Andrea Capriccioli, Fernando Pirani, Franco Vecchiocattivi, Stefano Stranges, Carles Martì, Andrea Nicoziani, Emanuele Topini, Antonio Laganà
Pubblicato in: Fuel, Numero 209, 2017, Pagina/e 802-811, ISSN 0016-2361
Editore: Elsevier BV
DOI: 10.1016/j.fuel.2017.07.109

Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk

Autori: Andi Cuko, Monica Calatayud, Stefan T. Bromley
Pubblicato in: Nanoscale, Numero 10/2, 2018, Pagina/e 832-842, ISSN 2040-3364
Editore: Royal Society of Chemistry
DOI: 10.1039/c7nr05758j

Aluminum's preferential binding site in proteins: sidechain of amino acids versus backbone interactions

Autori: Jon I. Mujika, Gabriele Dalla Torre, Elena Formoso, Rafael Grande-Aztatzi, Slawomir J. Grabowski, Christopher Exley, Xabier Lopez
Pubblicato in: Journal of Inorganic Biochemistry, Numero 181, 2018, Pagina/e 111-116, ISSN 0162-0134
Editore: Elsevier BV
DOI: 10.1016/j.jinorgbio.2017.10.014

Methane activation by alternant [N2O2]+ and [N2S2]+ cluster radical cations

Autori: Ewa N. Szlapa, Xabier Lopez, Jesus M. Ugalde
Pubblicato in: International Journal of Mass Spectrometry, Numero 438, 2019, Pagina/e 72-77, ISSN 1387-3806
Editore: Elsevier BV
DOI: 10.1016/j.ijms.2018.12.015

Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O 2 + N 2 Collisions

Autori: A. Kurnosov, M. Cacciatore, F. Pirani, A. Laganà, C. Martí, E. Garcia
Pubblicato in: The Journal of Physical Chemistry A, Numero 121/27, 2017, Pagina/e 5088-5099, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.7b04204

Computational Modelling of Selectivity in Cobalt‐Catalyzed Propene Hydroformylation

Autori: Ewa N. Szlapa, Jeremy N. Harvey
Pubblicato in: Chemistry – A European Journal, Numero 24/64, 2018, Pagina/e 17096-17104, ISSN 0947-6539
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201803490

Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals

Autori: Lamiel-Garcia, Oriol; Illas, Francesc; Bromley, Stefan T.; Cuko, Andi; Calatayud, Monica
Pubblicato in: ISSN: 2040-3364, Numero 1, 2016, Pagina/e 9, 1049–1058, ISSN 2040-3372
Editore: The Royal Society of Chemistry
DOI: 10.1039/C6NR05788H

Nitrogen Gas on Graphene: Pairwise Interaction Potentials

Autori: Jelle Vekeman, Noelia Faginas-Lago, Inmaculada G. Cuesta, José Sánchez-Marín, Alfredo Sánchez De Merás
Pubblicato in: Computational Science and Its Applications – ICCSA 2018, Numero 10964, 2018, Pagina/e 563-578, ISBN 978-3-319-95173-7
Editore: Springer International Publishing
DOI: 10.1007/978-3-319-95174-4_44

Confinement of the Pentanitrogen Cation Inside Carbon Nanotubes

Autori: Stefano Battaglia, Stefano Evangelisti, Thierry Leininger, Noelia Faginas-Lago
Pubblicato in: Computational Science and Its Applications – ICCSA 2018, Numero 10964, 2018, Pagina/e 579-592, ISBN 978-3-319-95173-7
Editore: Springer International Publishing
DOI: 10.1007/978-3-319-95174-4_45

Ab initio modeling the chemical storage of alternative energy

Autori: Carles Martí
Pubblicato in: 2016
Editore: Basque Country University

Novel sources of clean energy: Where functional polynitrogen materials meet society’s needs.

Autori: Stefano Battaglia
Pubblicato in: 2016
Editore: Basque Country University

Organic photovoltaic advantages.. or challenges?

Autori: Meilani Wibowo
Pubblicato in: 2016
Editore: Basque Country University

Networked computing for ab initio modeling the chemical storage of alternative energy:Fifth term report (September-November 2016)

Autori: Carles Martí
Pubblicato in: VIRT&L-COMM, 2016
Editore: University of Perugia

What is photodynamic therapy? Insights from computational chemistry

Autori: Martina De Vetta
Pubblicato in: 2016
Editore: Basque Country University

Looking for new materials with applications in organic solar cells

Autori: Maria A. Izquierdo
Pubblicato in: MappingIgnorance, 2016
Editore: Basque Country University

Ruthenium nitrosyl complexes: a useful kind of molecular photoswitches

Autori: Francesco Talotta
Pubblicato in: 2016
Editore: Basque Country University

Can drugs become toxic when exposed to light?

Autori: Neus Aguilera Porta
Pubblicato in: 2016
Editore: Basque Country University

Knockout space molecules: much to learn we still have

Autori: Giovanna D'Angelo
Pubblicato in: 2016
Editore: Basque Country University

Nanoscale mixing: the case of titanosilicates

Autori: Andi Cuko
Pubblicato in: 2016
Editore: Basque Country University

The future of information storage devices: molecule-based magnets

Autori: Tommaso Francese
Pubblicato in: 2016
Editore: Basque Country University

Hydrogen gas as alternative fuel

Autori: Jelle Vekeman
Pubblicato in: 2016
Editore: Basque Country University

Foreseeing the course of chemical reactions with computers and theory

Autori: Ewa Szlapa
Pubblicato in: 2016
Editore: Basque Country University

The Dark Side of Al(III) Chelation Therapy: A New Computational Hope

Autori: Gabriele Dalla Torre
Pubblicato in: 2016
Editore: Basque Country University

Simulation of Methane Production from Carbon Dioxide on a Collaborative Research Infrastructure

Autori: Carles Martí, Leonardo Pacifici, Andrea Capriccioli, Antonio Laganà
Pubblicato in: Computational Science and Its Applications, 2016
Editore: Springer
DOI: 10.1007/978-3-319-42085-1_25

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