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TCCM

Theoretical Chemistry and Computational Modelling

Total Cost €

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EC-Contrib. €

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Partnership

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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 ES (MADRID) coordinator 454˙433.00
2    RIJKSUNIVERSITEIT GRONINGEN NL (GRONINGEN) participant 404˙342.00
3    UNIVERSIDADE DO PORTO PT (PORTO) participant 397˙260.00
4    UNIVERSITAT WIEN AT (WIEN) participant 391˙010.00
5    UNIVERSITE PAUL SABATIER TOULOUSE III FR (TOULOUSE CEDEX 9) participant 387˙011.00
6    UNIVERSITA DEGLI STUDI DI PERUGIA IT (PERUGIA) participant 365˙586.00
7    UNIVERSITA DI PISA IT (PISA) participant 329˙745.00
8    UNIVERSITAT DE BARCELONA ES (BARCELONA) participant 275˙414.00
9    UNIVERSITAT DE VALENCIA ES (VALENCIA) participant 247˙872.00
10    UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA ES (LEIOA) participant 240˙987.00
11    KATHOLIEKE UNIVERSITEIT LEUVEN BE (LEUVEN) participant 146˙160.00
12    SORBONNE UNIVERSITE FR (PARIS) participant 146˙042.00
13    UNIVERSITE PIERRE ET MARIE CURIE - PARIS 6 FR (PARIS) participant 0.00
14    Atria Science, S.L. ES (Leganes) partner 0.00
15    BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION ES (BARCELONA) partner 0.00
16    BIOLITEC RESEARCH GmbH DE (JENA) partner 0.00
17    CINECA CONSORZIO INTERUNIVERSITARIO IT (CASALECCHIO DI RENO BO) partner 0.00
18    Fondation de coopération scientifique Campus Paris Saclay FR (Saint-Aubin) partner 0.00
19    GLAXOSMITHKLINE RESEARCH AND DEVELOPMENT LTD. UK (BRENTFORD) partner 0.00
20    MASTER-UP SRL IT (PERUGIA) partner 0.00
21    MATGAS 2000 AIE ES (CERDANYOLA DEL VALLES) partner 0.00
22    PLC SYSTEM - SRL IT (ACERRA NA) partner 0.00
23    Simune Atomistics S.L. ES (DONOSTIA SAN SEBASTIAN) partner 0.00
24    SmartLigs Bioinformática, S.L. ES (Tres Cantos) partner 0.00
25    SOFTWARE FOR CHEMISTRY & MATERIALS BV NL (AMSTERDAM) partner 0.00
26    STOCKHOLMS UNIVERSITET SE (STOCKHOLM) partner 0.00
27    UNIVERSIDAD DE ZARAGOZA 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

year authors and title journal last update
List of publications.
2018 Jake Wilson, Noelia Faginas-Lago, Jelle Vekeman, Inmaculada G. Cuesta, José Sánchez-Marín, Alfredo Sánchez de Merás
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, Mercè 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 González
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 González
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, José Sánchez-Marín, Alfredo Sánchez de Merás
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. Sánchez-Marín, A. Sánchez de Merás
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, 1049–1058, 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 Martí, Leonardo Pacifici, Andrea Capriccioli, Antonio Laganà
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 society’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 Martí
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 Martí
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 González
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 González, 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, Inés 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 De Vetta, Leticia González, Inés 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 González
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. Laganà, C. Martí, 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 Laganà, Carles Martí
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 González, 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 García, 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 González, 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 Cobalt‐Catalyzed Propene Hydroformylation
published pages: 17096-17104, ISSN: 0947-6539, DOI: 10.1002/chem.201803490
Chemistry – 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, Mercè 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 Martì, Andrea Nicoziani, Emanuele Topini, Antonio Laganà
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 Martí, Leonardo Pacifici, Antonio Laganà, 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 Macià, 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 − $_{3}^{-}$ 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 Gómez, Maximilian F. S. J. Menger, Sebastian Mai, Leticia González
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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