Mariona Sodupe

Overview

Best Publications

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

  Albert Rimola;Dominique Costa;Mariona Sodupe;Jean-François Lambert

  686
  Citations

• Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods

  Mariona Sodupe;Juan Bertran;Luis Rodríguez-Santiago;E. J. Baerends

  280
  Citations

• A theoretical study of the positive and dipositive ions of M(NH3)n and M(H2O)n for M = Mg, Ca, or Sr

  Charles W. Bauschlicher;Mariona Sodupe;Harry Partridge

  258
  Citations

• Design, selection, and characterization of thioflavin-based intercalation compounds with metal chelating properties for application in Alzheimer's disease.

  Cristina Rodríguez-Rodríguez;Natalia Sánchez de Groot;Albert Rimola;Ángel Álvarez-Larena

  249
  Citations

• Realistic Models of Hydroxylated Amorphous Silica Surfaces and MCM‐41 Mesoporous Material Simulated by Large‐scale Periodic B3LYP Calculations

  Piero Ugliengo;M. Sodupe;F. Musso;I. J. Bush

  245
  Citations

• Single versus Double Proton-Transfer Reactions in Watson−Crick Base Pair Radical Cations. A Theoretical Study

  Juan Bertran;Antonio Oliva;Luis Rodríguez-Santiago;Mariona Sodupe

  243
  Citations

• The Different Nature of Bonding in Cu+-Glycine and Cu2+-Glycine

  J. Bertran;L. Rodriguez-Santiago;M. Sodupe

  236
  Citations

• Small molecule inhibits α-synuclein aggregation, disrupts amyloid fibrils, and prevents degeneration of dopaminergic neurons

  Jordi Pujols;Samuel Peña-Díaz;Diana F Lázaro;Francesca Peccati

  222
  Citations

• Atomic reference energies for density functional calculations

  E.J. Baerends;V. Branchadell;M. Sodupe

  205
  Citations

• Theoretical study of the bonding of the first-row transition-metal positive ions to ethylene

  M. Sodupe;Charles W. Bauschlicher;Stephen R. Langhoff;Harry Partridge

  155
  Citations

• THEORETICAL STUDY OF M+-CO2 AND OM+CO SYSTEMS FOR FIRST TRANSITION ROW METAL ATOMS

  M. Sodupe;V. Branchadell;Marzio Rosi;C. W. Bauschlicher

  144
  Citations

• Affinity Scale for the Interaction of Amino Acids with Silica Surfaces

  Albert Rimola;Mariona Sodupe;Piero Ugliengo

  137
  Citations

• Theoretical study of the bonding of the first- and second-row transition-metal positive ions to methylene

  M. Sodupe;Charles W. Bauschlicher

  135
  Citations

• Ab initio molecular dynamics study of the hydration of Li+, Na+ and K+ in a montmorillonite model. Influence of isomorphic substitution

  Pierre Mignon;Piero Ugliengo;Mariona Sodupe;Eduardo R. Hernandez

  125
  Citations

• A Quantum Chemical Study of Cu2+ Interacting with Guanine−Cytosine Base Pair. Electrostatic and Oxidative Effects on Intermolecular Proton-Transfer Processes

  Marc Noguera;Joan Bertran;Mariona Sodupe

  123
  Citations

• Adsorption of NH3 and H2O in Acidic Chabazite. Comparison of ONIOM Approach with Periodic Calculations

  Xavier Solans-Monfort;Mariona Sodupe;Vicenç Branchadell;Joachim Sauer

  118
  Citations

• Cation-π interactions and oxidative effects on Cu+ and Cu2+ binding to Phe, Tyr, Trp, and his amino acids in the gas phase. Insights from first-principles calculations

  Albert Rimola;Luis Rodríguez-Santiago;Mariona Sodupe

  116
  Citations

• Interaction of glycine with isolated hydroxyl groups at the silica surface: first principles B3LYP periodic simulation.

  Albert Rimola;Mariona Sodupe;Sergio Tosoni;Bartolomeo Civalleri

  114
  Citations

• Theoretical study of one and two ammonia molecules bound to the first-row transition metal ions

  Stephen R. Langhoff;Charles W. Bauschlicher;Harry Partridge;M. Sodupe

  113
  Citations

• Crystal structure of thioflavin-T and its binding to amyloid fibrils: insights at the molecular level

  Cristina Rodríguez-Rodríguez;Albert Rimola;Luis Rodríguez-Santiago;Piero Ugliengo

  112
  Citations

• Theoretical Study of the Ionization of Phenol−Water and Phenol−Ammonia Hydrogen-Bonded Complexes

  Mariona Sodupe;and Antonio Oliva;Juan Bertrán

  109
  Citations