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TCCM

Theoretical Chemistry and Computational Modelling

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

TCCM project word cloud

Explore the words cloud of the TCCM project. It provides you a very rough idea of what is the project "TCCM" about.

relevance industry international doctorate annual 12 materials leaders powerful single coaching 14 therapies normally career performance inter demanded storage skill clear participative tool energy joint puts chemistry universities sectoral pharmaceutical operative societal intensive electronic theoretical off tutorials codes character enhanced direct education tccm rational chemical interdisciplinary merge participation companies prepare communication workshops multidisciplinary 2011 training academic complementary additional skills ejd contacts software worldwide solid techniques transferable schools biomolecules structure industrial industries special computational spin relationship computing scientific group computer emphasis regular

Project "TCCM" data sheet

The following table provides information about the project.

Coordinator	UNIVERSIDAD AUTONOMA DE MADRID Organization address address: CALLE EINSTEIN 3 CIUDAD UNIV CANTOBLANCO RECTORADO city: MADRID postcode: 28049 website: http://www.uam.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.
Coordinator Country	Spain [ES]
Project website	https://emtccm.qui.uam.es/
Total cost	3˙785˙867 €
EC max contribution	3˙785˙867 € (100%)
Programme	1. H2020-EU.1.3.1. (Fostering new skills by means of excellent initial training of researchers)
Code Call	H2020-MSCA-ITN-2014
Funding Scheme	MSCA-ITN-EJD
Starting year	2015
Duration (year-month-day)	from 2015-01-01 to 2018-12-31

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	UNIVERSIDAD AUTONOMA DE MADRID UNIVERSIDAD AUTONOMA DE MADRID Organization address address: CALLE EINSTEIN 3 CIUDAD UNIV CANTOBLANCO RECTORADO city: MADRID postcode: 28049 website: http://www.uam.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (MADRID)	coordinator	454˙433.00
2	RIJKSUNIVERSITEIT GRONINGEN RIJKSUNIVERSITEIT GRONINGEN Organization address address: Broerstraat 5 city: GRONINGEN postcode: 9712CP website: www.rug.nl contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	NL (GRONINGEN)	participant	404˙342.00
3	UNIVERSIDADE DO PORTO UNIVERSIDADE DO PORTO Organization address address: PRACA GOMES TEIXEIRA city: PORTO postcode: 4099 002 website: http://www.up.pt contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	PT (PORTO)	participant	397˙260.00
4	UNIVERSITAT WIEN UNIVERSITAT WIEN Organization address address: UNIVERSITATSRING 1 city: WIEN postcode: 1010 website: www.univie.ac.at contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	AT (WIEN)	participant	391˙010.00
5	UNIVERSITE PAUL SABATIER TOULOUSE III UNIVERSITE PAUL SABATIER TOULOUSE III Organization address address: ROUTE DE NARBONNE 118 city: TOULOUSE CEDEX 9 postcode: 31062 website: www.ups-tlse.fr contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (TOULOUSE CEDEX 9)	participant	387˙011.00
6	UNIVERSITA DEGLI STUDI DI PERUGIA UNIVERSITA DEGLI STUDI DI PERUGIA Organization address address: PIAZZA DELL UNIVERSITA 1 city: PERUGIA postcode: 6123 website: www.unipg.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (PERUGIA)	participant	365˙586.00
7	UNIVERSITA DI PISA UNIVERSITA DI PISA Organization address address: LUNGARNO PACINOTTI 43/44 city: PISA postcode: 56126 website: www.unipi.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (PISA)	participant	329˙745.00
8	UNIVERSITAT DE BARCELONA UNIVERSITAT DE BARCELONA Organization address address: GRAN VIA DE LES CORTS CATALANES 585 city: BARCELONA postcode: 8007 website: http://www.ub.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (BARCELONA)	participant	275˙414.00
9	UNIVERSITAT DE VALENCIA UNIVERSITAT DE VALENCIA Organization address address: AVENIDA BLASCO IBANEZ 13 city: VALENCIA postcode: 46010 website: www.uv.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (VALENCIA)	participant	247˙872.00
10	UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA Organization address address: BARRIO SARRIENA S N city: LEIOA postcode: 48940 website: www.ehu.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (LEIOA)	participant	240˙987.00
11	KATHOLIEKE UNIVERSITEIT LEUVEN KATHOLIEKE UNIVERSITEIT LEUVEN Organization address address: OUDE MARKT 13 city: LEUVEN postcode: 3000 website: www.kuleuven.be contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	BE (LEUVEN)	participant	146˙160.00
12	SORBONNE UNIVERSITE SORBONNE UNIVERSITE Organization address address: 21 RUE DE L'ECOLE DE MEDECINE city: PARIS postcode: 75006 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (PARIS)	participant	146˙042.00
13	UNIVERSITE PIERRE ET MARIE CURIE - PARIS 6 UNIVERSITE PIERRE ET MARIE CURIE - PARIS 6 Organization address address: Place Jussieu 4 city: PARIS postcode: 75252 website: www.upmc.fr contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (PARIS)	participant	0.00
14	Atria Science, S.L. Atria Science, S.L. Organization address address: Avda gregorio Peces Barba 1 city: Leganes postcode: 28918 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (Leganes)	partner	0.00
15	BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION Organization address address: Calle Jordi Girona 31 city: BARCELONA postcode: 8034 website: www.bsc.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (BARCELONA)	partner	0.00
16	BIOLITEC RESEARCH GmbH BIOLITEC RESEARCH GmbH Organization address address: OTTO SCHOTT STRASSE 15 city: JENA postcode: 7745 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (JENA)	partner	0.00
17	CINECA CONSORZIO INTERUNIVERSITARIO CINECA CONSORZIO INTERUNIVERSITARIO Organization address address: VIA MAGNANELLI 6/3 city: CASALECCHIO DI RENO BO postcode: 40033 website: www.cineca.it contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (CASALECCHIO DI RENO BO)	partner	0.00
18	Fondation de coopération scientifique Campus Paris Saclay Fondation de coopération scientifique Campus Paris Saclay Organization address address: Parc technologique de Saint-Aubin Route de l'Orme aux Merisiers RD 128 city: Saint-Aubin postcode: 91190 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (Saint-Aubin)	partner	0.00
19	GLAXOSMITHKLINE RESEARCH AND DEVELOPMENT LTD. GLAXOSMITHKLINE RESEARCH AND DEVELOPMENT LTD. Organization address address: Great West Road 980 city: BRENTFORD postcode: TW89GS website: www.gsk.com contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (BRENTFORD)	partner	0.00
20	MASTER-UP SRL MASTER-UP SRL Organization address address: VIA ELCE DI SOTTO 8 city: PERUGIA postcode: 6123 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (PERUGIA)	partner	0.00
21	MATGAS 2000 AIE MATGAS 2000 AIE Organization address address: CAMPUS DE LA UAB EDIFICIO MATGAS city: CERDANYOLA DEL VALLES postcode: 8193 website: www.matgas.com contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (CERDANYOLA DEL VALLES)	partner	0.00
22	PLC SYSTEM - SRL PLC SYSTEM - SRL Organization address address: ZONA INDUSTRIALE INDUSTRIALE LOC. PANTANO city: ACERRA NA postcode: 80011 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IT (ACERRA NA)	partner	0.00
23	Simune Atomistics S.L. Simune Atomistics S.L. Organization address address: AVENIDA DE TOLOSA 76 city: DONOSTIA SAN SEBASTIAN postcode: 20018 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (DONOSTIA SAN SEBASTIAN)	partner	0.00
24	SmartLigs Bioinformática, S.L. SmartLigs Bioinformática, S.L. Organization address address: Calle Santiago Grisolía 2 city: Tres Cantos postcode: 28760 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (Tres Cantos)	partner	0.00
25	SOFTWARE FOR CHEMISTRY & MATERIALS BV SOFTWARE FOR CHEMISTRY & MATERIALS BV Organization address address: DE BOELELAAN 1083 city: AMSTERDAM postcode: 1081 HV website: www.scm.com contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	NL (AMSTERDAM)	partner	0.00
26	STOCKHOLMS UNIVERSITET STOCKHOLMS UNIVERSITET Organization address address: UNIVERSITETSVAGEN 10 city: STOCKHOLM postcode: 10691 website: www.su.se contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	SE (STOCKHOLM)	partner	0.00
27	UNIVERSIDAD DE ZARAGOZA UNIVERSIDAD DE ZARAGOZA Organization address address: CALLE PEDRO CERBUNA 12 city: ZARAGOZA postcode: 50009 website: www.unizar.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (ZARAGOZA)	partner	0.00

Map

Project objective

Theoretical Chemistry and Computational Modelling (TCCM) is emerging as a powerful tool to help in the rational design of new products and materials for pharmaceutical, chemical, energy, computer, and new-materials industries. To achieve this goal, it is necessary to go beyond the traditional electronic structure studies, and merge complementary techniques that are normally not available at a single research group. The research programme of the TCCM-EJD aims at applying computational modelling to problems demanded by the industry and with high societal relevance, namely Materials with special properties, Biomolecules for new therapies and Energy storage. The objective of the Joint Doctorate is to prepare future research leaders, able to develop and use multidisciplinary computational techniques (methods and software), with solid communication skills, with many contacts established through the intensive relationship with worldwide leading researchers of 12 European universities and 14 additional partners, including 7 industrial and spin-off companies. A Joint Doctorate in TCCM is already operative since 2011, based on a fully participative scientific discussion and assessment of all research projects with a clear interdisciplinary character and the direct participation of the non-academic sector. The training programme puts the emphasis in common training, including 3 annual International Workshops, 3 schools on High Performance Computing and 3 tutorials in new computer codes. Career development opportunities are enhanced with regular inter-sectoral activities, transferable skill education and career coaching.

Deliverables

List of deliverables.
Course on Project Management	Demonstrators, pilots, prototypes	2019-09-06 10:06:23
Tutorial 3	Demonstrators, pilots, prototypes	2019-09-06 10:06:24
Thesis	Documents, reports	2019-09-06 10:06:23
Papers-1	Websites, patent fillings, videos etc.	2019-09-06 10:06:23
Repository	Demonstrators, pilots, prototypes	2019-09-06 10:06:23
Papers-2	Websites, patent fillings, videos etc.	2019-09-06 10:06:23
School on HPC 3	Demonstrators, pilots, prototypes	2019-09-06 10:06:24
Oral reports-2	Documents, reports	2019-09-06 10:06:23
Newsletters	Documents, reports	2019-09-06 10:06:20
Facebook	Websites, patent fillings, videos etc.	2019-09-06 10:06:20
Oral Reports-1	Documents, reports	2019-09-06 10:06:20
Core Course	Demonstrators, pilots, prototypes	2019-09-06 10:06:20
Tutorial-2	Demonstrators, pilots, prototypes	2019-09-06 10:06:20
School on HPC 1	Demonstrators, pilots, prototypes	2019-09-06 10:06:20
Tutorial 1	Demonstrators, pilots, prototypes	2019-09-06 10:06:20
School on HPC-2	Demonstrators, pilots, prototypes	2019-09-06 10:06:20
Website	Websites, patent fillings, videos etc.	2019-09-06 10:06:20

Take a look to the deliverables list in detail: detailed list of TCCM deliverables.

Publications

List of publications.
year	authors and title	journal	last update
2018	Jake Wilson, Noelia Faginas-Lago, Jelle Vekeman, Inmaculada G. Cuesta, JosÃ© SÃ¡nchez-MarÃn, Alfredo SÃ¡nchezâ€…deâ€…MerÃ¡s Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations published pages: 774-783, ISSN: 1439-4235, DOI: 10.1002/cphc.201701387	ChemPhysChem 19/6	2019-09-06
2018	Tommaso Francese, Jordi Ribas-Arino, Juan J. Novoa, Remco W.A. Havenith, Ria Broer, Coen de Graaf, MercÃ¨ Deumal The magnetic fingerprint of dithiazolyl-based molecule magnets published pages: 20406-20416, ISSN: 1463-9076, DOI: 10.1039/c8cp03173h	Physical Chemistry Chemical Physics 20/31	2019-09-06
2018	Martina De Vetta, Maximilian F. S. J. Menger, Juan J. Nogueira, Leticia GonzÃ¡lez Solvent Effects on Electronically Excited States: QM/Continuum Versus QM/Explicit Models published pages: 2975-2984, ISSN: 1520-6106, DOI: 10.1021/acs.jpcb.7b12560	The Journal of Physical Chemistry B 122/11	2019-09-06
2017	Stefano Battaglia, Noelia Faginas-Lago, Dirk Andrae, Stefano Evangelisti, Thierry Leininger Increasing Radical Character of Large [ n ]cyclacenes Unveiled by Wave Function Theory published pages: 3746-3756, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.7b00123	The Journal of Physical Chemistry A 121/19	2019-09-06
2018	Daniele Loco, Sandro Jurinovich, Lorenzo Cupellini, Maximilian F. S. J. Menger, Benedetta Mennucci The modeling of the absorption lineshape for embedded molecules through a polarizable QM/MM approach published pages: 552-560, ISSN: 1474-905X, DOI: 10.1039/c8pp00033f	Photochemical & Photobiological Sciences 17/5	2019-09-06
2019	Ewa N. Szlapa, Xabier Lopez, Jesus M. Ugalde Methane activation by alternant [N2O2]+ and [N2S2]+ cluster radical cations published pages: 72-77, ISSN: 1387-3806, DOI: 10.1016/j.ijms.2018.12.015	International Journal of Mass Spectrometry 438	2019-09-06
2017	Linda Giacomozzi, Michael Gatchell, Nathalie de Ruette, Michael Wolf, Giovanna D\'Angelo, Henning T. Schmidt, Henrik Cederquist, Henning Zettergren Knockout driven fragmentation of porphyrins published pages: 19750-19755, ISSN: 1463-9076, DOI: 10.1039/c7cp01583f	Physical Chemistry Chemical Physics 19/30	2019-09-06
2018	Maximilian F. S. J. Menger, Felix Plasser, Benedetta Mennucci, Leticia GonzÃ¡lez Surface Hopping within an Exciton Picture. An Electrostatic Embedding Scheme published pages: 6139-6148, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00763	Journal of Chemical Theory and Computation 14/12	2019-09-06
2018	Jake Wilson, Noelia Faginas-Lago, Jelle Vekeman, Inmaculada G. Cuesta, JosÃ© SÃ¡nchez-MarÃn, Alfredo SÃ¡nchezâ€…deâ€…MerÃ¡s Modeling the Interaction of Carbon Monoxide with Flexible Graphene: From Coupled Cluster Calculations to Molecular-Dynamics Simulations published pages: 774-783, ISSN: 1439-4235, DOI: 10.1002/cphc.201701387	ChemPhysChem 19/6	2019-09-06
2017	Maximilian F. S. J. Menger, Stefano Caprasecca, Benedetta Mennucci Excited-State Gradients in Polarizable QM/MM Models: An Induced Dipole Formulation published pages: 3778-3786, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00475	Journal of Chemical Theory and Computation 13/8	2019-09-06
2018	Andi Cuko, Monica Calatayud, Stefan T. Bromley Stability of mixed-oxide titanosilicates: dependency on size and composition from nanocluster to bulk published pages: 832-842, ISSN: 2040-3364, DOI: 10.1039/c7nr05758j	Nanoscale 10/2	2019-09-06
2018	J. Vekeman, I. G. Cuesta, N. Faginas-Lago, J. Wilson, J. SÃ¡nchez-MarÃn, A. SÃ¡nchez de MerÃ¡s Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks published pages: 25518-25530, ISSN: 1463-9076, DOI: 10.1039/c8cp03652g	Physical Chemistry Chemical Physics 20/39	2019-09-06
2017	Michael Gatchell, Rudy Delaunay, Giovanna D\'Angelo, Arkadiusz Mika, Kostiantyn Kulyk, Alicja Domaracka, Patrick Rousseau, Henning Zettergren, Bernd A. Huber, Henrik Cederquist Ion-induced molecular growth in clusters of small hydrocarbon chains published pages: 19665-19672, ISSN: 1463-9076, DOI: 10.1039/C7CP02090B	Physical Chemistry Chemical Physics 19/30	2019-09-06
2016	Lamiel-Garcia, Oriol; Illas, Francesc; Bromley, Stefan T.; Cuko, Andi; Calatayud, Monica Predicting size-dependent emergence of crystallinity in nanomaterials: titania nanoclusters versus nanocrystals published pages: 9, 1049â€“1058, ISSN: 2040-3372, DOI: 10.1039/C6NR05788H	ISSN: 2040-3364 1	2019-09-06
2016	Jelle Vekeman Hydrogen gas as alternative fuel published pages: , ISSN: , DOI:		2019-09-06
2016	Meilani Wibowo Organic photovoltaic advantages.. or challenges? published pages: , ISSN: , DOI:		2019-09-06
2016	Carles MartÃ, Leonardo Pacifici, Andrea Capriccioli, Antonio LaganÃ Simulation of Methane Production from Carbon Dioxide on a Collaborative Research Infrastructure published pages: , ISSN: , DOI: 10.1007/978-3-319-42085-1_25	Computational Science and Its Applications	2019-09-06
2016	Stefano Battaglia Novel sources of clean energy: Where functional polynitrogen materials meet societyâ€™s needs. published pages: , ISSN: , DOI:		2019-09-06
2016	Neus Aguilera Porta Can drugs become toxic when exposed to light? published pages: , ISSN: , DOI:		2019-09-06
2016	Martina De Vetta What is photodynamic therapy? Insights from computational chemistry published pages: , ISSN: , DOI:		2019-09-06
2016	Andi Cuko Nanoscale mixing: the case of titanosilicates published pages: , ISSN: , DOI:		2019-09-06
2016	Carles MartÃ Ab initio modeling the chemical storage of alternative energy published pages: , ISSN: , DOI:		2019-09-06
2016	Ewa Szlapa Foreseeing the course of chemical reactions with computers and theory published pages: , ISSN: , DOI:		2019-09-06
2016	Carles MartÃ Networked computing for ab initio modeling the chemical storage of alternative energy:Fifth term report (September-November 2016) published pages: , ISSN: , DOI:	VIRT&L-COMM	2019-09-06
2016	Giovanna D\'Angelo Knockout space molecules: much to learn we still have published pages: , ISSN: , DOI:		2019-09-06
2016	Tommaso Francese The future of information storage devices: molecule-based magnets published pages: , ISSN: , DOI:		2019-09-06
2016	Gabriele Dalla Torre The Dark Side of Al(III) Chelation Therapy: A New Computational Hope published pages: , ISSN: , DOI:		2019-09-06
2016	Francesco Talotta Ruthenium nitrosyl complexes: a useful kind of molecular photoswitches published pages: , ISSN: , DOI:		2019-09-06
2016	Maria A. Izquierdo Looking for new materials with applications in organic solar cells published pages: , ISSN: , DOI:	MappingIgnorance	2019-09-06
2019	Meilani Wibowo, Maurizio Persico, Giovanni Granucci Nonadiabatic dynamics simulations of singlet fission in 2,5-bis(fluorene-9-ylidene)-2,5-dihydrothiophene crystals published pages: 692-701, ISSN: 1463-9076, DOI: 10.1039/c8cp05474f	Physical Chemistry Chemical Physics 21/2	2019-09-06
2018	Stefano Battaglia, Hai-Anh Le, Gian Luigi Bendazzoli, Noelia Faginas-Lago, Thierry Leininger, Stefano Evangelisti A theoretical study on cyclacenes: Analytical tight-binding approach published pages: e25569, ISSN: 0020-7608, DOI: 10.1002/qua.25569	International Journal of Quantum Chemistry 118/12	2019-09-06
2017	Andrew J. Atkins, Francesco Talotta, Leon Freitag, Martial Boggio-Pasqua, Leticia GonzÃ¡lez Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes published pages: 4123-4145, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00379	Journal of Chemical Theory and Computation 13/9	2019-09-06
2018	Baillie A. DeHaven, Dustin W. Goodlett, Ammon J. Sindt, Niklas Noll, Martina De Vetta, Mark D. Smith, Corey R. Martin, Leticia GonzÃ¡lez, Linda S. Shimizu Enhancing the Stability of Photogenerated Benzophenone Triplet Radical Pairs through Supramolecular Assembly published pages: 13064-13070, ISSN: 0002-7863, DOI: 10.1021/jacs.8b08501	Journal of the American Chemical Society 140/40	2019-09-06
2018	Jon I. Mujika, Gabriele Dalla Torre, Elena Formoso, Rafael Grande-Aztatzi, Slawomir J. Grabowski, Christopher Exley, Xabier Lopez Aluminum\'s preferential binding site in proteins: sidechain of amino acids versus backbone interactions published pages: 111-116, ISSN: 0162-0134, DOI: 10.1016/j.jinorgbio.2017.10.014	Journal of Inorganic Biochemistry 181	2019-09-06
2019	Maria A. Izquierdo, Ria Broer, Remco W. A. Havenith Theoretical Study of the Charge Transfer Exciton Binding Energy in Semiconductor Materials for Polymer:Fullerene-Based Bulk Heterojunction Solar Cells published pages: 1233-1242, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.8b12292	The Journal of Physical Chemistry A 123/6	2019-09-06
2019	Martina De Vetta, InÃ©s Corral Insight into the optical properties of meso-pentafluorophenyl(PFP)-BODIPY: An attractive platform for functionalization of BODIPY dyes published pages: 110-120, ISSN: 2210-271X, DOI: 10.1016/j.comptc.2019.01.014	Computational and Theoretical Chemistry 1150	2019-09-06
2018	Martina Deâ€…Vetta, Leticia GonzÃ¡lez, InÃ©s Corral 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 published pages: , ISSN: 2367-0932, DOI: 10.1002/cptc.201800169	ChemPhotoChem	2019-09-06
2018	Martina De Vetta, Omar Baig, Dorika Steen, Juan Nogueira, Leticia GonzÃ¡lez Assessing Configurational Sampling in the Quantum Mechanics/Molecular Mechanics Calculation of Temoporfin Absorption Spectrum and Triplet Density of States published pages: 2932, ISSN: 1420-3049, DOI: 10.3390/molecules23112932	Molecules 23/11	2019-09-06
2019	Andi Cuko, Stefan T. Bromley, Monica Calatayud Oxygen Vacancies in Oxide Nanoclusters: When Silica Is More Reducible Than Titania published pages: , ISSN: 2296-2646, DOI: 10.3389/fchem.2019.00037	Frontiers in Chemistry 7	2019-09-06
2017	A. Kurnosov, M. Cacciatore, F. Pirani, A. LaganÃ , C. MartÃ, E. Garcia Closer versus Long Range Interaction Effects on the Non-Arrhenius Behavior of Quasi-Resonant O 2 + N 2 Collisions published pages: 5088-5099, ISSN: 1089-5639, DOI: 10.1021/acs.jpca.7b04204	The Journal of Physical Chemistry A 121/27	2019-09-06
2017	Ernesto Garcia, Fernando Pirani, Antonio LaganÃ , Carles MartÃ The role of the long-range tail of the potential in O 2 + N 2 collisional inelastic vibrational energy transfers published pages: 11206-11211, ISSN: 1463-9076, DOI: 10.1039/c7cp01340j	Physical Chemistry Chemical Physics 19/18	2019-09-06
2017	Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle M. Dixon, Leticia GonzÃ¡lez, Martial Boggio-Pasqua Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study published pages: 6120-6130, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.7b00982	Journal of Chemical Theory and Computation 13/12	2019-09-06
2017	Juan Sanz GarcÃa, Francesco Talotta, Fabienne Alary, Isabelle Dixon, Jean-Louis Heully, Martial Boggio-Pasqua A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes published pages: 1667, ISSN: 1420-3049, DOI: 10.3390/molecules22101667	Molecules 22/10	2019-09-06
2018	Alejandro Diaz-Marquez, Stefano Battaglia, Gian Luigi Bendazzoli, Stefano Evangelisti, Thierry Leininger, J. A. Berger Signatures of Wigner localization in one-dimensional systems published pages: 124103, ISSN: 0021-9606, DOI: 10.1063/1.5017118	The Journal of Chemical Physics 148/12	2019-09-06
2018	Martina De Vetta, Leticia GonzÃ¡lez, Juan J. Nogueira Hydrogen Bonding Regulates the Rigidity of Liposome-Encapsulated Chlorin Photosensitizers published pages: 475-483, ISSN: 2191-1363, DOI: 10.1002/open.201800050	ChemistryOpen 7/6	2019-09-06
2018	Jon I. Mujika, Gabriele Dalla Torre, Xabier Lopez Aluminum and Fenton reaction: how can the reaction be modulated by speciation? A computational study using citrate as a test case published pages: 16256-16265, ISSN: 1463-9076, DOI: 10.1039/c8cp02962h	Physical Chemistry Chemical Physics 20/23	2019-09-06
2018	Ewa N. Szlapa, Jeremy N. Harvey Computational Modelling of Selectivity in Cobaltâ€Catalyzed Propene Hydroformylation published pages: 17096-17104, ISSN: 0947-6539, DOI: 10.1002/chem.201803490	Chemistry â€“ A European Journal 24/64	2019-09-06
2018	Tommaso Francese, Jordi Ribas-Arino, Juan J. Novoa, Remco W.A. Havenith, Ria Broer, Coen de Graaf, MercÃ¨ Deumal The magnetic fingerprint of dithiazolyl-based molecule magnets published pages: 20406-20416, ISSN: 1463-9076, DOI: 10.1039/c8cp03173h	Physical Chemistry Chemical Physics 20/31	2019-09-06
2017	Stefano Falcinelli, Andrea Capriccioli, Fernando Pirani, Franco Vecchiocattivi, Stefano Stranges, Carles MartÃ¬, Andrea Nicoziani, Emanuele Topini, Antonio LaganÃ Methane production by CO 2 hydrogenation reaction with and without solid phase catalysis published pages: 802-811, ISSN: 0016-2361, DOI: 10.1016/j.fuel.2017.07.109	Fuel 209	2019-09-06
2017	Carles MartÃ, Leonardo Pacifici, Antonio LaganÃ , Cecilia Coletti A quantum-classical study of the OH + H 2 reactive and inelastic collisions published pages: 103-108, ISSN: 0009-2614, DOI: 10.1016/j.cplett.2017.02.040	Chemical Physics Letters 674	2019-09-06
2017	Andi Cuko, Antoni MaciÃ , Monica Calatayud, Stefan T. Bromley Global optimisation of hydroxylated silica clusters: A cascade Monte Carlo Basin Hopping approach published pages: 38-43, ISSN: 2210-271X, DOI: 10.1016/j.comptc.2016.12.030	Computational and Theoretical Chemistry 1102	2019-09-06
2017	Stefano Battaglia, Stefano Evangelisti, Noelia Faginas-Lago, Thierry Leininger N 3 âˆ’ $_{3}^{-}$ azide anion confined inside finite-size carbon nanotubes published pages: , ISSN: 1610-2940, DOI: 10.1007/s00894-017-3468-8	Journal of Molecular Modeling 23/10	2019-09-06
2019	Felix Plasser, Sandra GÃ³mez, Maximilian F. S. J. Menger, Sebastian Mai, Leticia GonzÃ¡lez Highly efficient surface hopping dynamics using a linear vibronic coupling model published pages: 57-69, ISSN: 1463-9076, DOI: 10.1039/c8cp05662e	Physical Chemistry Chemical Physics 21/1	2019-09-06
2017	Meilani Wibowo, Ria Broer, Remco W.A. Havenith A rigorous nonorthogonal configuration interaction approach for the calculation of electronic couplings between diabatic states applied to singlet fission published pages: 190-194, ISSN: 2210-271X, DOI: 10.1016/j.comptc.2017.03.013	Computational and Theoretical Chemistry 1116	2019-09-06

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