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ResearcherID: E-9352-2013
Loop profile: 922835

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Employment (4)

Universitat Autònoma de Barcelona: Bellaterra, Catalunya, ES

2008 to present | Full Professor (`Chemistry)
Employment
Source: Self-asserted source
Mariona Sodupe

Universitat Autònoma de Barcelona: Bellaterra, Catalunya, ES

1992-09-01 to 2008-10-22 | Associate Professor (Chemistry)
Employment
Source: Self-asserted source
Mariona Sodupe

Universitat Autònoma de Barcelona: Bellaterra, Catalunya, ES

1986-01-01 to 1989-09-30 | Doctoral Fellow (Chemistry)
Employment
Source: Self-asserted source
Mariona Sodupe

Universitat Autònoma de Barcelona: Bellaterra, Catalunya, ES

1985-10-01 to 1985-12-31 | Assistant Professor (Chemistry)
Employment
Source: Self-asserted source
Mariona Sodupe

Education and qualifications (2)

Universitat Autònoma de Barcelona: Bellaterra, Catalunya, ES

1990 | PhD (Chemistry)
Education
Source: Self-asserted source
Mariona Sodupe

Universitat Autònoma de Barcelona: Bellaterra, Catalunya, ES

1980 to 1985 | Bachelor (Chemistry)
Education
Source: Self-asserted source
Mariona Sodupe

Works (50 of 195)

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Page 1 of 4

BioBrigit, A Hybrid Deep Learning and Knowledge-based Approach to Model Metal Pathways in Proteins: Application to a Di-Copper Tyrosinase

2024-09-22 | Preprint
DOI: 10.1101/2024.09.19.613875
Contributors: Jean-Didier Marechal; Mariona Sodupe; Jose Emilio Sanchez; Raul Fernandez Diaz; Lorena Roldan Martin
Source: check_circle
Crossref

Exploring the Esterase Catalytic Activity of Minimalist Heptapeptide Amyloid Fibers

Chemistry – A European Journal
2024-09-05 | Journal article
DOI: 10.1002/chem.202401797
Contributors: L. Roldan; L. Rodríguez‐Santiago; J. Didier‐Marechal; M. Sodupe
Source: check_circle
Crossref

Computational Study of Amyloidβ42 Familial Mutations and Metal Interaction: Impact on Monomers and Aggregates Dynamical Behaviors

Inorganic Chemistry
2024-03-11 | Journal article
DOI: 10.1021/acs.inorgchem.3c04555
Contributors: Lorena Roldán-Martín; Mariona Sodupe; Jean-Didier Maréchal
Source: check_circle
Crossref

Formation of Interstellar Complex Organic Molecules on Water-rich Ices Triggered by Atomic Carbon Freezing

The Astrophysical Journal
2024-01-01 | Journal article
DOI: 10.3847/1538-4357/ad0547
Contributors: Stefano Ferrero; Cecilia Ceccarelli; Piero Ugliengo; Mariona Sodupe; Albert Rimola
Source: check_circle
Crossref

Enhancing magneto-ionic effects in cobalt oxide films by electrolyte engineering

Nanoscale Horizons
2023 | Journal article
DOI: 10.1039/D2NH00340F
Contributors: Sofia Martins; Zheng Ma; Xavier Solans-Monfort; Mariona Sodupe; Luis Rodriguez-Santiago; Enric Menéndez; Eva Pellicer; Jordi Sort
Source: check_circle
Crossref

Amyloid Fibrils Formed by Short Prion-Inspired Peptides Are Metalloenzymes

ACS Nano
2023-09-12 | Journal article
DOI: 10.1021/acsnano.3c04164
Contributors: Susanna Navarro; Marta Díaz-Caballero; Francesca Peccati; Lorena Roldán-Martín; Mariona Sodupe; Salvador Ventura
Source: check_circle
Crossref

Formation of Complex Organic Molecules on Interstellar CO Ices? Insights from Computational Chemistry Simulations

The Astrophysical Journal
2023-07-01 | Journal article
DOI: 10.3847/1538-4357/acd192
Contributors: Stefano Ferrero; Cecilia Ceccarelli; Piero Ugliengo; Mariona Sodupe; Albert Rimola
Source: check_circle
Crossref

Influence of Capping Ligands, Solvent, and Thermal Effects on CdSe Quantum Dot Optical Properties by DFT Calculations

ACS Omega
2023-03-28 | Journal article
DOI: 10.1021/acsomega.3c00324
Contributors: Didac A. Fenoll; Mariona Sodupe; Xavier Solans-Monfort
Source: check_circle
Crossref

Where Does the Energy Go during the Interstellar NH3 Formation on Water Ice? A Computational Study

The Astrophysical Journal
2023-02-01 | Journal article
DOI: 10.3847/1538-4357/acae8e
Contributors: Stefano Ferrero; Stefano Pantaleone; Cecilia Ceccarelli; Piero Ugliengo; Mariona Sodupe; Albert Rimola
Source: check_circle
Crossref

Surface morphology controls water dissociation on hydrated IrO2 nanoparticles

Nanoscale
2021 | Journal article
DOI: 10.1039/D1NR03592D
Contributors: Danilo González; Mariona Sodupe; Luis Rodríguez-Santiago; Xavier Solans-Monfort
Source: check_circle
Crossref

First-Principles Modeling of Protein/Surface Interactions. Polyglycine Secondary Structure Adsorption on the TiO2 (101) Anatase Surface Adopting a Full Periodic Approach

Journal of Chemical Information and Modeling
2021-11-22 | Journal article
DOI: 10.1021/acs.jcim.1c00689
Contributors: Stefano Pantaleone; Albert Rimola; Piero Ugliengo; Mariona Sodupe
Source: check_circle
Crossref

Atomistic insights into the structure of heptapeptide nanofibers

The Journal of Chemical Physics
2021-08-07 | Journal article
DOI: 10.1063/5.0048988
Contributors: Francesca Peccati; Mariona Sodupe
Source: check_circle
Crossref

pH-Responsive Self-Assembly of Amyloid Fibrils for Dual Hydrolase-Oxidase Reactions

ACS Catalysis
2021-01-15 | Journal article
DOI: 10.1021/acscatal.0c03093
Contributors: Marta Díaz-Caballero; Susanna Navarro; Miquel Nuez-Martínez; Francesca Peccati; Luis Rodríguez-Santiago; Mariona Sodupe; Francesc Teixidor; Salvador Ventura
Source: check_circle
Crossref

Aerobic intramolecular carbon–hydrogen bond oxidation promoted by Cu(i) complexes

Dalton Transactions
2020 | Journal article
DOI: 10.1039/D0DT03198D
Contributors: María Álvarez; Francisco Molina; Manuel R. Fructos; Juan Urbano; Eleuterio Álvarez; Mariona Sodupe; Agustí Lledós; Pedro J. Pérez
Source: check_circle
Crossref

Atomistic fibrillar architectures of polar prion-inspired heptapeptides

Chemical Science
2020 | Journal article
DOI: 10.1039/D0SC05638C
Contributors: Francesca Peccati; Marta Díaz-Caballero; Susanna Navarro; Luis Rodríguez-Santiago; Salvador Ventura; Mariona Sodupe
Source: check_circle
Crossref

Formamide Dehydration and Condensation on Acidic Montmorillonite: Mechanistic Insights from Ab-Initio Periodic Simulations

2020 | Book chapter
DOI: 10.1007/978-3-030-58820-5_37
Contributors: Stefano Pantaleone; Albert Rimola; Javier Navarro-Ruiz; Pierre Mignon; Mariona Sodupe; Piero Ugliengo; Nadia Balucani
Source: check_circle
Crossref

Enhanced Metallophilicity in Metal–Carbene Systems: Stronger Character of Aurophilic Interactions in Solution

Chemistry – A European Journal
2020-01-22 | Journal article
DOI: 10.1002/chem.201904507
Contributors: Alba Vellé; Luis Rodríguez‐Santiago; Mariona Sodupe; Pablo J. Sanz Miguel
Source: check_circle
Crossref

Frontispiece: Enhanced Metallophilicity in Metal–Carbene Systems: Stronger Character of Aurophilic Interactions in Solution

Chemistry – A European Journal
2020-01-22 | Journal article
DOI: 10.1002/chem.202080563
Contributors: Alba Vellé; Luis Rodríguez‐Santiago; Mariona Sodupe; Pablo J. Sanz Miguel
Source: check_circle
Crossref

BCN-M: A Free Computational Tool for Generating Wulff-like Nanoparticle Models with Controlled Stoichiometry

The Journal of Physical Chemistry C
2020-01-09 | Journal article
DOI: 10.1021/acs.jpcc.9b10506
Contributors: Danilo González; Bruno Camino; Javier Heras-Domingo; Albert Rimola; Luis Rodríguez-Santiago; Xavier Solans-Monfort; Mariona Sodupe
Source: check_circle
Crossref

Nucleobase Stacking at Clay Edges, a Favorable Interaction for RNA/DNA Oligomerization

ACS Earth and Space Chemistry
2019-06-20 | Journal article
DOI: 10.1021/acsearthspacechem.9b00021
Contributors: Pierre Mignon; Javier Navarro-Ruiz; Albert Rimola; Mariona Sodupe
Source: check_circle
Crossref

Interaction between Ruthenium Oxide Surfaces and Water Molecules. Effect of Surface Morphology and Water Coverage

The Journal of Physical Chemistry C
2019-04-04 | Journal article
DOI: 10.1021/acs.jpcc.8b06438
Contributors: Javier Heras-Domingo; Mariona Sodupe; Xavier Solans-Monfort
Source: check_circle
Crossref

Activating a Peroxo Ligand for C−O Bond Formation

Angewandte Chemie
2019-03-04 | Journal article
DOI: 10.1002/ange.201808840
Contributors: M. Pilar del Río; Paula Abril; José A. López; Mariona Sodupe; Agustí Lledós; Miguel A. Ciriano; Cristina Tejel
Source: check_circle
Crossref

Activating a Peroxo Ligand for C−O Bond Formation

Angewandte Chemie International Edition
2019-03-04 | Journal article
DOI: 10.1002/anie.201808840
Contributors: M. Pilar del Río; Paula Abril; José A. López; Mariona Sodupe; Agustí Lledós; Miguel A. Ciriano; Cristina Tejel
Source: check_circle
Crossref

Water Adsorption on MO2 (M = Ti, Ru, and Ir) Surfaces. Importance of Octahedral Distortion and Cooperative Effects

ACS Omega
2019-02-28 | Journal article
DOI: 10.1021/acsomega.8b03350
Contributors: Danilo González; Javier Heras-Domingo; Stefano Pantaleone; Albert Rimola; Luis Rodríguez-Santiago; Xavier Solans-Monfort; Mariona Sodupe
Source: check_circle
Crossref

How Does Silica Catalyze the Amide Bond Formation under Dry Conditions? Role of Specific Surface Silanol Pairs

ACS Catalysis
2018-05-04 | Journal article
DOI: 10.1021/acscatal.7b03961
Contributors: Albert Rimola; Marco Fabbiani; Mariona Sodupe; Piero Ugliengo; Gianmario Martra
Source: check_circle
Crossref

Influence of Ligands and Oxidation State on the Reactivity of Pentacoordinated Iron Carbenes with Olefins: Metathesis versus Cyclopropanation

Organometallics
2018-04-23 | Journal article
DOI: 10.1021/acs.organomet.7b00786
Contributors: Égil de Brito Sá; Luis Rodríguez-Santiago; Mariona Sodupe; Xavier Solans-Monfort
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Crossref

Cover Feature: Drastic Effect of the Peptide Sequence on the Copper‐Binding Properties of Tripeptides and the Electrochemical Behaviour of Their Copper(II) Complexes (Chem. Eur. J. 20/2018)

Chemistry – A European Journal
2018-04-06 | Journal article
DOI: 10.1002/chem.201800963
Contributors: Silvia Mena; Andrea Mirats; Ana B. Caballero; Gonzalo Guirado; Leoní A. Barrios; Simon J. Teat; Luis Rodriguez‐Santiago; Mariona Sodupe; Patrick Gamez
Source: check_circle
Crossref

Drastic Effect of the Peptide Sequence on the Copper‐Binding Properties of Tripeptides and the Electrochemical Behaviour of Their Copper(II) Complexes

Chemistry – A European Journal
2018-04-06 | Journal article
DOI: 10.1002/chem.201704623
Contributors: Silvia Mena; Andrea Mirats; Ana B. Caballero; Gonzalo Guirado; Leoní A. Barrios; Simon J. Teat; Luis Rodriguez‐Santiago; Mariona Sodupe; Patrick Gamez
Source: check_circle
Crossref

Intramolecular Photocycloaddition of 2(5H)-Furanones to Temporarily Tethered Terminal Alkenes as a Stereoselective Source of Enantiomerically Pure Polyfunctionalyzed Cyclobutanes

The Journal of Organic Chemistry
2018-03-16 | Journal article
DOI: 10.1021/acs.joc.8b00088
Contributors: Yangchun Xin; Luís Rodríguez-Santiago; Mariona Sodupe; Angel Álvarez-Larena; Félix Busqué; Ramon Alibés
Source: check_circle
Crossref

Reactivity of Metal Carbenes with Olefins: Theoretical Insights on the Carbene Electronic Structure and Cyclopropanation Reaction Mechanism

The Journal of Physical Chemistry A
2018-02-15 | Journal article
DOI: 10.1021/acs.jpca.7b11656
Contributors: E. de Brito Sá; A. Rimola; L. Rodríguez-Santiago; M. Sodupe; X. Solans-Monfort
Source: check_circle
Crossref

Fluorous l-Carbidopa Precursors: Highly Enantioselective Synthesis and Computational Prediction of Bioactivity

The Journal of Organic Chemistry
2018-01-05 | Journal article
DOI: 10.1021/acs.joc.7b02685
Contributors: Albert Granados; Anna del Olmo; Francesca Peccati; Thierry Billard; Mariona Sodupe; Adelina Vallribera
Source: check_circle
Crossref

Binding of Thioflavin T and Related Probes to Polymorphic Models of Amyloid-β Fibrils

The Journal of Physical Chemistry B
2017-09-28 | Journal article
DOI: 10.1021/acs.jpcb.7b06675
Contributors: Francesca Peccati; Stefano Pantaleone; Vanessa Riffet; Xavier Solans-Monfort; Julia Contreras-García; Victor Guallar; Mariona Sodupe
Source: check_circle
Crossref

Canonical, Deprotonated, or Zwitterionic? A Computational Study on Amino Acid Interaction with the TiO2 (101) Anatase Surface

The Journal of Physical Chemistry C
2017-07-06 | Journal article
DOI: 10.1021/acs.jpcc.7b03305
Contributors: Stefano Pantaleone; Albert Rimola; Mariona Sodupe
Source: check_circle
Crossref

3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents

Metallomics
2014 | Journal article
DOI:

10.1039/c3mt00135k

Part of ISSN:

1756-5901;1756-591X
Contributors: Telpoukhovskaia, Maria A.; Rodriguez-Rodriguez, Cristina; Cawthray, Jacqueline F.; Scott, Lauren E.; Page, Brent D. G.; Ali-Torres, Jorge; Sodupe, Mariona; Bailey, Gwendolyn A.; Patrick, Brian O.; Orvig, Chris
Source: Self-asserted source
Mariona Sodupe via ResearcherID

3D Structures and Redox Potentials of Cu2+-A beta(1-16) Complexes at Different pH: A Computational Study

Journal of Physical Chemistry B
2014 | Journal article
DOI:

10.1021/jp5019718

Part of ISSN:

1520-6106
Contributors: Ali-Torres, Jorge; Mirats, Andrea; Marechal, Jean-Didier; Rodriguez-Santiago, Luis; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID

B3LYP Periodic Study of the Physicochemical Properties of the Nonpolar (010) Mg-Pure and Fe-Containing Olivine Surfaces

Journal of Physical Chemistry a
2014 | Journal article
DOI:

10.1021/jp4118198

Part of ISSN:

1089-5639
Contributors: Navarro-Ruiz, Javier; Ugliengo, Piero; Rimola, Albert; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Computed standard reduction potentials of Cu2+-A beta(1-16) complexes at different pH values

Journal of Biological Inorganic Chemistry
2014 | Journal article
Part of ISSN:

0949-8257;1432-1327
Contributors: Rodriguez, L.; Mirats, A.; Ali-Torres, J.; Marechal, J.; Sodupe, M.
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Interstellar H adsorption and H2 formation on the crystalline (010) forsterite surface: a B3LYP-D2* periodic study.

Physical chemistry chemical physics : PCCP
2014 | Journal article
DOI:

10.1039/c4cp00819g

Part of ISSN:

1463-9084
Contributors: Navarro-Ruiz, Javier; Sodupe, Mariona; Ugliengo, Piero; Rimola, Albert
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Mixed Adenine/Guanine Quartets with Three trans-a(2)Pt(II) (a=NH3 or MeNH2) Cross-Links: Linkage and Rotational Isomerism, Base Pairing, and Loss of NH3

Chemistry-a European Journal
2014 | Journal article
DOI:

10.1002/chem.201304686

Part of ISSN:

0947-6539;1521-3765
Contributors: Alberti, Francisca M.; Rodriguez-Santiago, Luis; Sodupe, Mariona; Mirats, Andrea; Kaitsiotou, Helena; Sanz Miguel, Pablo J.; Lippert, Bernhard
Source: Self-asserted source
Mariona Sodupe via ResearcherID

DFT Study on the Recovery of Hoveyda-Grubbs-Type Catalyst Precursors in Enyne and Diene Ring-Closing Metathesis

Chemistry-a European Journal
2013 | Journal article
DOI:

10.1002/chem.201301898

Part of ISSN:

0947-6539;1521-3765
Contributors: Nunez-Zarur, Francisco; Solans-Monfort, Xavier; Pleixats, Roser; Rodriguez-Santiago, Luis; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Exo/endo Selectivity of the Ring-Closing Enyne Methathesis Catalyzed by Second Generation Ru-Based Catalysts. Influence of Reactant Substituents

Acs Catalysis
2013 | Journal article
DOI:

10.1021/cs300580g

Part of ISSN:

2155-5435
Contributors: Nunez-Zarur, Francisco; Solans-Monfort, Xavier; Rodriguez-Santiago, Luis; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Insights on the Binding of Thioflavin Derivative Markers to Amyloid-Like Fibril Models from Quantum Chemical Calculations

Journal of Physical Chemistry B
2013 | Journal article
DOI:

10.1021/jp402807g

Part of ISSN:

1520-6106
Contributors: Ali-Torres, Jorge; Rimola, Albert; Rodriguez-Rodriguez, Cristina; Rodriguez-Santiago, Luis; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Physisorption vs. chemisorption of probe molecules on boron nitride nanomaterials: the effect of surface curvature

Physical Chemistry Chemical Physics
2013 | Journal article
DOI:

10.1039/c3cp51728d

Part of ISSN:

1463-9076
Contributors: Rimola, Albert; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Silica Surface Features and Their Role in the Adsorption of Biomolecules: Computational Modeling and Experiments

Chemical Reviews
2013 | Journal article
DOI:

10.1021/cr3003054

Part of ISSN:

0009-2665
Contributors: Rimola, Albert; Costa, Dominique; Sodupe, Mariona; Lambert, Jean-Francois; Ugliengo, Piero
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Structural Behaviors of Cytosine into the Hydrated Interlayer of Na+-Montmorillonite Clay. An ab Initio Molecular Dynamics Study

Journal of Physical Chemistry C
2013 | Journal article
DOI:

10.1021/jp4103383

Part of ISSN:

1932-7447
Contributors: Mignon, Pierre; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Surface Reaction of Acetylene with H-Terminated Silicon Surfaces. A Theoretical Study from Hybrid DFT-D2 Periodic Simulations

Journal of Physical Chemistry C
2013 | Journal article
DOI:

10.1021/jp403970t

Part of ISSN:

1932-7447
Contributors: Navarro-Ruiz, Javier; Rimola, Albert; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Thioflavin-T excimer formation upon interaction with amyloid fibers

Chemical Communications
2013 | Journal article
DOI:

10.1039/c3cc42040j

Part of ISSN:

1359-7345
Contributors: Sabate, Raimon; Rodriguez-Santiago, Luis; Sodupe, Mariona; Saupe, Sven J.; Ventura, Salvador
Source: Self-asserted source
Mariona Sodupe via ResearcherID

COMPUTATIONAL STUDY OF INTERSTELLAR GLYCINE FORMATION OCCURRING AT RADICAL SURFACES OF WATER-ICE DUST PARTICLES

Astrophysical Journal
2012 | Journal article
DOI:

10.1088/0004-637X/754/1/24

Part of ISSN:

0004-637X
Contributors: Rimola, Albert; Sodupe, Mariona; Ugliengo, Piero
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Cooperative effects at water-crystalline silica interfaces strengthen surface silanol hydrogen bonding. An ab initio molecular dynamics study

Physical Chemistry Chemical Physics
2012 | Journal article
DOI:

10.1039/c2cp40756f

Part of ISSN:

1463-9076
Contributors: Musso, Federico; Mignon, Pierre; Ugliengo, Piero; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID

Differences in the Activation Processes of Phosphine-Containing and Grubbs-Hoveyda-Type Alkene Metathesis Catalysts

Organometallics
2012 | Journal article
DOI:

10.1021/om300150d

Part of ISSN:

0276-7333
Contributors: Nunez-Zarur, Francisco; Solans-Monfort, Xavier; Rodriguez-Santiago, Luis; Sodupe, Mariona
Source: Self-asserted source
Mariona Sodupe via ResearcherID
Items per page:
Page 1 of 4

Peer review (20 reviews for 12 publications/grants)

Review activity for ACS applied nano materials. (1)
Review activity for ACS catalysis. (2)
Review activity for ACS chemical neuroscience. (5)
Review activity for ACS earth and space chemistry. (1)
Review activity for ACS nano. (1)
Review activity for ACS omega. (2)
Review activity for Chemical reviews. (1)
Review activity for Journal of chemical information and modeling. (2)
Review activity for Journal of chemical theory and computation : (1)
Review activity for The journal of physical chemistry letters. (1)
Review activity for The journal of physical chemistry. (2)
Review activity for The journal of physical chemistry. (1)
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