Publications

More filters

Results: 1966

Daniël R. Duijnstee, Marika Di Berto Mancini, C. Maurits de Roo, Duenpen Unjaroen, Moniek Tromp, Ronald Hage, Wesley R. Browne, Marcel Swart
Ligand driven heterolytic O–O bond cleavage in a non-haem phenolato-Fe(iii )–OOH complex to yield a formal Fe(v )=O intermediate
Dalton Trans., 2025, 54, 14566-14577
DOI: 10.1039/d5dt01477h
OpenAccess: Link
Keywords: Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy, Spin states

Roger Monreal-Corona, Nicolas Joly, Sylvain Gaillard, Jean-Luc Renaud, Marc Valero, Enric Mayolas, Anna Pla-Quintana, Albert Poater
Mechanism and optimization of ruthenium-catalyzed oxalamide synthesis using DFT
Dalton Trans., 2025, 54, 1655-1664
DOI: 10.1039/D4DT03182B
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Predictive Chemistry, Reaction mechanisms

Iqra Sarfraz, Anna Roglans, Albert Artigas, Miquel Solà
Exploring the Impact of Topological Variations on the Stability of the Ground Singlet and Lowest‐Lying Triplet States of Catacondensed Hexabenzenoids
Eur J Org Chem, 2025, [], e202500376
DOI: 10.1002/ejoc.202500376
OpenAccess: Link
Keywords: Aromaticity, Chemical bonding, Excited states, Spin states

Thalía Ortiz-García, Sergio Posada-Pérez, Layla El-Khchin, David Dalmau, JuanV. Alegre-Requena, Miquel Solà, Valerio D’Elia, Albert Poater
Systematic investigation of the role of the epoxides as substrates for CO₂ capture in the cycloaddition reaction catalysed by ascorbic acid
Ind. Chem. Mater., 2025, 3, 452-463
DOI: 10.1039/D5IM00037H
OpenAccess: Link
Keywords: Cycloaddition, Machine learning, Predictive Chemistry, Reaction mechanisms, Sustainable Catalysis

David D. Hebert, Ankita Puri, Daniel Ye, Allison McAninch, Amanda Chisholm, Maxime A. Siegler, Marcel Swart, Isaac Garcia-Bosch
Synthesis and Characterization of Copper Complexes Featuring a Redox-Active ONO Ligand in Three Molecular Oxidation States
Inorg. Chem., 2025, 64, 11204-11218
DOI: 10.1021/acs.inorgchem.5c01578
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Spectroscopy, Spin states

Roger Monreal-Corona, Xavi Ribas, Anna Pla-Quintana, Albert Poater
Mechanism of Gold-Catalyzed Arylation-Lactonization: A Density Functional Theory Study on the Role of the (MIC^N)AuCl Complex in Au(I)/Au(III) Catalysis
Inorg. Chem., 2025, 64, 12755-12761
DOI: 10.1021/acs.inorgchem.5c01666
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Organometallics, Predictive Chemistry, Reaction mechanisms

Gerard Comas-Vilà, Pedro Salvador
Rationalizing Spin-Crossover Properties of Substituted Fe (II) Complexes
Inorg. Chem., 2025, 64, 15437-15447
DOI: 10.1021/acs.inorgchem.5c01523
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry, Ligand design, Real-space analysis, Spectroscopy

Juan Chen, AndyS. Sardjan, C. Maurits de Roo, Marika Di Berto Mancini, Apparao Draksharapu, Davide Angelone, Ronald Hage, Marcel Swart, Wesley R. Browne
Generation of [(N4Py)Fe(IV)═O]²⁺ through Heterolytic O–O Bond Cleavage in [(N4Py)Fe(II)(OOH)]⁺
Inorg. Chem., 2025, 64, 9408-9417
DOI: 10.1021/acs.inorgchem.4c05172
OpenAccess: Link
Keywords: Homogeneous catalysis, Joint Exp-Comp, Oxidation, Reaction mechanisms, Spectroscopy

Gerrit-Jan Linker, Marcel Swart, PietTh. van Duijnen
Atomic Radii Derived From the Expectation Value r4$$ \left\langle {r}^4\right\rangle $$
Int J of Quantum Chemistry, 2025, 125, e70032
DOI: 10.1002/qua.70032
OpenAccess: Link
Keywords: Chemical bonding, Computational chemistry

Sergei F. Vyboishchikov
Atomic Neural Network for Calculation of Solvation Free Energies in Organic Solvents
J Comput Chem, 2025, 46, e70104
DOI: 10.1002/jcc.70104
OpenAccess: –
Keywords: Machine learning, Method development