Marçal Capdevila-Cortada

发表

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

J. Novoa, Marçal Capdevila-Cortada, 2015 .

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

N. López, Marçal Capdevila-Cortada, Nathan Daelman, 2019, Nature Materials.

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

N. López, F. Hegner, Marcos Rellán‐Piñeiro, 2020, The Journal of chemical physics.

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

J. Novoa, M. He, Weijun Niu, 2014, Chemistry.

Semihydrogenation of Acetylene on Indium Oxide: Proposed Single-Ensemble Catalysis.

N. López, S. Mitchell, O. Martin, 2017, Angewandte Chemie.

Surface Refaceting Mechanism on Cubic Ceria.

C. Dong, N. López, Wenjie Shen, 2020, The journal of physical chemistry letters.

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

J. Novoa, J. Ribas-Ariño, G. Wipff, 2016, Chemistry.

The Tetracyanopyridinide Dimer Dianion, σ-[TCNPy]2 (2.).

Joel S. Miller, J. Novoa, C. Boehme, 2016, Chemistry.

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

Joel S. Miller, J. Novoa, Marçal Capdevila-Cortada, 2015, Chemistry.

Unusually long, multicenter, cation(δ+)···anion(δ-) bonding observed for several polymorphs of [TTF][TCNE].

Joel S. Miller, J. Novoa, A. Rheingold, 2011, Chemistry.

The origin of the room-temperature stability of [TTF]˙⁺⋅⋅⋅[TTF]˙⁺ long, multicenter bonds found in functionalized π-[R-TTF]₂²⁺ dimers included in the cucurbit[8]uril cavity.

Joel S. Miller, J. Novoa, Marçal Capdevila-Cortada, 2014, Chemistry.

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

Joel S. Miller, J. Novoa, M. Fumanal, 2013, Journal of the American Chemical Society.

The nature of the [TTF]˙+···[TTF]˙+ interactions in the [TTF]2(2+) dimers embedded in charged [3]catenanes: room-temperature multicenter long bonds.

J. Novoa, Marçal Capdevila-Cortada, 2012, Chemistry.

Electrifying the Haber–Bosch

Marçal Capdevila-Cortada, 2019, Nature Catalysis.

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

Marçal Capdevila-Cortada, Núria López, N. López, 2016 .

Mechanism of ethylene oxychlorination over ruthenium oxide

N. López, M. Scharfe, Marçal Capdevila-Cortada, 2017 .

Structure and properties of nitrogen-rich 1,4-dicyanotetrazine, C4N6: a comparative study with related tetracyano electron acceptors.

Joel S. Miller, J. Novoa, S. Lapidus, 2014, The Journal of organic chemistry.

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

N. López, Marçal Capdevila-Cortada, 2015 .

Reactivity descriptors for ceria in catalysis

Marçal Capdevila-Cortada, Núria López, Javier Pérez-Ramírez, 2016 .

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

N. López, C. Mondelli, D. Ferré, 2018 .

Electronic excitation energies in dimers between radical ions presenting long, multicenter bonding.

J. Novoa, J. Ribas-Ariño, M. Fumanal, 2015, Journal of chemical theory and computation.

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

J. Novoa, J. Castelló, Marçal Capdevila-Cortada, 2014 .

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

J. Novoa, M. Fumanal, Marçal Capdevila-Cortada, 2017, Physical chemistry chemical physics : PCCP.

Assessing the Performance of CASPT2 and DFT Methods for the Description of Long, Multicenter Bonding in Dimers between Radical Ions.

J. Novoa, J. Ribas-Ariño, Marçal Capdevila-Cortada, 2014, Journal of chemical theory and computation.

Entropic contributions enhance polarity compensation for CeO2(100) surfaces.

N. López, Marçal Capdevila-Cortada, 2017, Nature materials.

Temperature by light

Marçal Capdevila-Cortada, 2018, Nature Catalysis.

Describing perovskite catalysts

Marçal Capdevila-Cortada, 2018, Nature Catalysis.

Entropic contributions enhance polarity compensation for CeO2(100) surfaces.

N. López, Marçal Capdevila-Cortada, 2017, Nature materials.

2 . 75 – 4 . 0 Å Range

J. Novoa, J. Castelló, Marçal Capdevila-Cortada, 2014 .

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

N. López, Marçal Capdevila-Cortada, Nathan Daelman, 2019, Nature Materials.

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

N. López, M. García‐Melchor, Marçal Capdevila-Cortada, 2015 .