Personal information

computational chemistry, long, multicenter bonding, heterogeneous catalysis
Spain

Activities

Employment (2)

Nature Publishing Group: Berlin, DE

2017-10-01 to present | Senior Editor (Nature Catalysis)
Employment
Source: Self-asserted source
Marçal Capdevila-Cortada

Institut Català d'Investigació Química (ICIQ): Tarragona, Catalunya, ES

2014-05 to 2017-09-30 | Postdoctoral Research Associate
Employment
Source: Self-asserted source
Marçal Capdevila-Cortada

Education and qualifications (1)

Universitat de Barcelona: Barcelona, Catalunya, ES

2009-09 to 2014-07 | Ph.D. (Physical Chemistry)
Education
Source: Self-asserted source
Marçal Capdevila-Cortada

Funding (2)

Catalytic properties of reducible oxides: elucidating structure-activity relationships

2015-01 to 2017-01 | Award
Ministerio de Economía y Competitividad (Madrid, ES)
GRANT_NUMBER:

FJCI-2014-20568

Source: Self-asserted source
Marçal Capdevila-Cortada

Towards Efficient CO2 Recycling Catalysts from Computer Simulations

Award
Royal Society (London, GB)
Source: Self-asserted source
Marçal Capdevila-Cortada

Works (27)

Surface Refaceting Mechanism on Cubic Ceria

The Journal of Physical Chemistry Letters
2020-09-17 | Journal article
Contributors: Chengwu Yang; Marçal Capdevila-Cortada; Chunyan Dong; Yan Zhou; Junjun Wang; Xiaojuan Yu; Alexei Nefedov; Stefan Heißler; Núria López; Wenjie Shen et al.
Source: check_circle
Crossref

Quasi-degenerate states and their dynamics in oxygen deficient reducible metal oxides

The Journal of Chemical Physics
2020-02-07 | Journal article
Contributors: Nathan Daelman; Franziska Simone Hegner; Marcos Rellán-Piñeiro; Marçal Capdevila-Cortada; Rodrigo García-Muelas; Núria López
Source: check_circle
Crossref

Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts

Nature Materials
2019-11 | Journal article
Contributors: Nathan Daelman; Marçal Capdevila-Cortada; Núria López
Source: check_circle
Crossref

Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide

Journal of Catalysis
2018 | Journal article
Source: Self-asserted source
Marçal Capdevila-Cortada

Mechanism of Ethylene Oxychlorination on Ceria

ACS Catalysis
2018-04-06 | Journal article
Contributors: Matthias Scharfe; Marçal Capdevila-Cortada; Vita A. Kondratenko; Evgenii V. Kondratenko; Sara Colussi; Alessandro Trovarelli; Núria López; Javier Pérez-Ramírez
Source: check_circle
Crossref

Mechanism of ethylene oxychlorination over ruthenium oxide

Journal of Catalysis
2017 | Journal article
Source: Self-asserted source
Marçal Capdevila-Cortada

Understanding room-temperature [small pi]-dimerisation of radical ions: intramolecular [small pi]-[TTF]22+ in functionalised calix[4]arenes

Phys. Chem. Chem. Phys.
2017 | Journal article
Source: Self-asserted source
Marçal Capdevila-Cortada
grade
Preferred source (of 2)‎

Entropic contributions enhance polarity compensation for CeO2(100) surfaces

Nature Materials
2017-03 | Journal article
Contributors: Marçal Capdevila-Cortada; Núria López
Source: check_circle
Crossref

Formation of Long, Multicenter π-[TCNE]22− Dimers in Solution: Solvation and Stability Assessed through Molecular Dynamics Simulations

Chemistry – A European Journal
2016 | Journal article
Source: Self-asserted source
Marçal Capdevila-Cortada

Performance of DFT+U Approaches in the Study of Catalytic Materials

ACS Catalysis
2016 | Journal article
Contributors: Capdevila-Cortada, Marçal; Łodziana, Zbigniew; López, Núria
Source: Self-asserted source
Marçal Capdevila-Cortada via ResearcherID

Reactivity descriptors for ceria in catalysis

Applied Catalysis B: Environmental
2016 | Journal article
Source: Self-asserted source
Marçal Capdevila-Cortada

The Tetracyanopyridinide Dimer Dianion, σ-[TCNPy]22−

Chemistry – A European Journal
2016 | Journal article
Source: Self-asserted source
Marçal Capdevila-Cortada

Electronic Excitation Energies in Dimers between Radical Ions Presenting Long, Multicenter Bonding

Journal of Chemical Theory and Computation
2015 | Journal article
DOI:

10.1021/acs.jctc.5b00381

ARXIV:

http://dx.doi.org/10.1021/acs.jctc.5b00381

Source: Self-asserted source
Marçal Capdevila-Cortada

Orientational preference of long, multicenter bonds in radical anion dimers: A case study of π-[TCNB]2 2- and π-[TCNP]2 2-

Chemistry - A European Journal
2015 | Journal article
DOI:

10.1002/chem.201406028

EID:

2-s2.0-84926623680

Contributors: Capdevila-Cortada, M.; Miller, J.S.; Novoa, J.J.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

The nature of the C-Br⋯Br-C intermolecular interactions found in molecular crystals: A general theoretical-database study

CrystEngComm
2015 | Journal article
DOI:

10.1039/c5ce00272a

EID:

2-s2.0-84928485138

Contributors: Capdevila-Cortada, M.; Novoa, J.J.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study

Journal of Catalysis
2015 | Journal article
DOI:

http://dx.doi.org/10.1016/j.jcat.2015.04.016

Source: Self-asserted source
Marçal Capdevila-Cortada

Assessing the performance of CASPT2 and DFT methods for the description of long, multicenter bonding in dimers between radical ions

Journal of Chemical Theory and Computation
2014 | Journal article
DOI:

10.1021/ct4010257

EID:

2-s2.0-84894158679

Contributors: Capdevila-Cortada, M.; Ribas-Arino, J.; Novoa, J.J.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

Multistep π dimerization of tetrakis(n-decyl)heptathienoacene radical cations: A combined experimental and theoretical study

Chemistry - A European Journal
2014 | Journal article
DOI:

10.1002/chem.201402182

EID:

2-s2.0-84905369043

Contributors: Ferrõn, C.C.; Capdevila-Cortada, M.; Balster, R.; Hartl, F.; Niu, W.; He, M.; Novoa, J.J.; Lõpeznavarrete, J.T.; Hernández, V.; Ruizdelgado, M.C.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

The nature of the C-Cl⋯Cl-C intermolecular interactions found in molecular crystals: A general theoretical-database study covering the 2.75-4.0 Å range

CrystEngComm
2014 | Journal article
DOI:

10.1039/c4ce00505h

EID:

2-s2.0-84906080104

Contributors: Capdevila-Cortada, M.; Castelló, J.; Novoa, J.J.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

The origin of the room-temperature stability of [TTF].+ [TTF].+ long, multicenter bonds found in functionalized π-[R-TTF]2 2+ dimers included in the cucurbit[8]uril cavity

Chemistry - A European Journal
2014 | Journal article
DOI:

10.1002/chem.201402256

EID:

2-s2.0-84902491628

Contributors: Capdevila-Cortada, M.; Miller, J.S.; Novoa, J.J.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

Structure and Properties of Nitrogen-Rich 1,4-Dicyanotetrazine, C 4 N 6 : A Comparative Study with Related Tetracyano Electron Acceptors

J. Org. Chem.
2014-09-05 | Journal article
DOI:

10.1021/jo5014004

Contributors: Hoa-Lan Vo; Jordan L. Arthur; Marçal Capdevila-Cortada; Saul H. Lapidus; Peter W. Stephens; Juan J. Novoa; Atta M. Arif; Ramneet K. Nagi; Michael H. Bartl; Joel S. Miller
Source: Self-asserted source
Marçal Capdevila-Cortada via Crossref Metadata Search
grade
Preferred source (of 2)‎

Keys for the existence of stable dimers of bis-tetrathiafulvalene (bis-TTF)-functionalized molecular clips presenting [TTF] •+···[TTF]•+ long, multicenter bonds at room temperature

Journal of the American Chemical Society
2013 | Journal article
DOI:

10.1021/ja405352p

EID:

2-s2.0-84884471988

Contributors: Fumanal, M.; Capdevila-Cortada, M.; Miller, J.S.; Novoa, J.J.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

The nature of the [TTF] .+âââ[TTF] .+ interactions in the [TTF] 2 2+ dimers embedded in charged [3]catenanes: Room-temperature multicenter long bonds

Chemistry - A European Journal
2012 | Journal article
DOI:

10.1002/chem.201103550

EID:

2-s2.0-84859894386

Contributors: Capdevila-Cortada, M.; Novoa, J.J.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

Substituent and counterion effects on the formation of π-dimer dications of end-capped heptathienoacenes

Chemical Communications
2011 | Journal article
DOI:

10.1039/c1cc14566e

EID:

2-s2.0-81855206096

Contributors: Ferrón, C.C.; Delgado, M.C.R.; Hernández, V.; Navarrete, J.T.L.; Vercelli, B.; Zotti, G.; Cortada, M.C.; Novoa, J.J.; Niu, W.; He, M. et al.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

Unusually long, multicenter, cationδ+⋯anion δ- bonding observed for several polymorphs of [TTF][TCNE]

Chemistry - A European Journal
2011 | Journal article
DOI:

10.1002/chem.201100922

EID:

2-s2.0-80051478124

Contributors: Capdevila-Cortada, M.; Novoa, J.J.; Bell, J.D.; Moore, C.E.; Rheingold, A.L.; Miller, J.S.
Source: Self-asserted source
Marçal Capdevila-Cortada via Scopus - Elsevier

Descriptor Analysis in Methanol Conversion on Doped CeO2(111): Guidelines for Selectivity Tuning

ACS Catalysis
Journal article
ARXIV:

http://dx.doi.org/10.1021/acscatal.5b01427

Source: Self-asserted source
Marçal Capdevila-Cortada

Semihydrogenation of Acetylene on Indium Oxide: Proposed Single‐Ensemble Catalysis

Angewandte Chemie
Journal article
ARXIV:

https://onlinelibrary.wiley.com/doi/pdf/10.1002/ange.201704999

Source: Self-asserted source
Marçal Capdevila-Cortada

Peer review (2 reviews for 1 publication/grant)

Review activity for Journal of physical chemistry. (2)