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2025

Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes

Authors: Gerard Comas-Vilà, Pedro Salvador

Inorganic Chemistry, 2025, 64, 30, 15437-15447

DOI: 10.1021/acs.inorgchem.5c01523

Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis, Spectroscopy

Characterization and targeting of chemoresistant triple-negative breast cancer subtypes using amino-pyridine compounds

Authors: Santiago Ruiz-Martínez, Xavi Ribas, Miquel Costas, Göran Landberg, Teresa Puig

Biochimica et Biophysica Acta (BBA) - Molecular Basis of Disease, 2025, 1871, 6, 167899

DOI: 10.1016/j.bbadis.2025.167899

Keywords: Biomolecules and biomaterials, Ligand design

Optimization of Starting Material Composition in the Synthesis of Highly Active Magnesium Ethoxide‐Supported Ziegler–Natta Catalysts for Propylene Polymerization

Authors: Nona Ghasemi Hamedani, Mina Behrouzi‐Fardmoghadam, Hossein Abedini, Naeimeh Bahri‐Laleh, Albert Poater

Journal of Polymer Science, 2025, 63, 7, 1580-1591

DOI: 10.1002/pol.20241109

Keywords: Chemical bonding, Computational chemistry, Ligand design, Organometallics, Reaction mechanisms

Capturing electronic substituent effect with effective atomic orbitals

Authors: Gerard Comas-Vilà, Pedro Salvador

Physical Chemistry Chemical Physics, 2025, 27, 20, 10482-10491

DOI: 10.1039/d5cp01299f

Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis

2024

Quantification of the Donor‐Acceptor Character of Ligands by the Effective Fragment Orbitals

Authors: Gerard Comas‐Vilà, Pedro Salvador

ChemPhysChem, 2024, 25, 18

DOI: 10.1002/cphc.202400582

Keywords: Chemical bonding, Ligand design, Real-space analysis

Unraveling the Mechanism of Hydrogen Atom Transfer by a Nickel-Hypochlorite Species and the Influence of Electronic Effects

Authors: Adrià Juvanteny, Charafa Souilah, Raquel Quintero, Carlos García-Bellido, Neus Pagès-Vilà, Teresa Corona, Pedro Salvador, Anna Company

Inorganic Chemistry, 2024, 63, 31, 14325-14334

DOI: 10.1021/acs.inorgchem.4c00360

Keywords: High-valent metal complexes, Joint Exp-Comp, Ligand design, Reaction mechanisms

Consolidation of the Oxidant‐Free Au(I)/Au(III) Catalysis Enabled by the Hemilabile Ligand Strategy

Authors: Pau Font, Hugo Valdés, Xavi Ribas

Angewandte Chemie International Edition, 2024, 63, 27

DOI: 10.1002/anie.202405824

Keywords: Cross-coupling reactions, Homogeneous catalysis, Ligand design, Organometallics

Synthesis, Structure and Reactivity of a Mononuclear N,N,O‐Bound Fe(II) α‐Keto‐Acid Complex

Authors: Emily C. Monkcom, Laura Gómez, Martin Lutz, Shengfa Ye, Eckhard Bill, Miquel Costas, Robertus J. M. Klein Gebbink

Chemistry – A European Journal, 2024, 30, 11

DOI: 10.1002/chem.202302710

Keywords: High-valent metal complexes, Ligand design, Reaction mechanisms

The Intermolecular Pauson‐Khand Reaction: Applications, Challenges, and Opportunities

Authors: Agustí Lledó, Jordi Solà

Advanced Synthesis & Catalysis, 2024, 366, 4, 574-592

DOI: 10.1002/adsc.202301236

Keywords: Cycloaddition, Homogeneous catalysis, Ligand design, Organometallics, Reaction mechanisms

Hydrophenoxylation of alkynes by gold catalysts: a mini review

Authors: Miguel Ramos, Miquel Solà, Albert Poater

Journal of Molecular Modeling, 2024, 30, 10

DOI: 10.1007/s00894-024-06152-3

Keywords: Cross-coupling reactions, Homogeneous catalysis, Ligand design, Organometallics, Reaction mechanisms