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Ferran Acuña-Parés, Miquel Costas, Josep M. Luis, Julio Lloret-Fillol
Theoretical Study of the Water Oxidation Mechanism with Non-heme Fe(Pytacn) Iron Complexes. Evidence That the Fe^IV (O)(Pytacn) Species Cannot React with the Water Molecule To Form the O–O Bond
Inorg. Chem., 2014, 53, 5474-5485
DOI: 10.1021/ic500108g

Laia Francàs, Rosa M. González-Gil, Albert Poater, Xavier Fontrodona, Jordi García-Antón, Xavier Sala, Lluís Escriche, Antoni Llobet
Synthesis, Characterization, and Linkage Isomerism in Mononuclear Ruthenium Complexes Containing the New Pyrazolate-Based Ligand Hpbl
Inorg. Chem., 2014, 53, 8025-8035
DOI: 10.1021/ic5009076

Joan Serrano-Plana, Miquel Costas, Anna Company
Building Complexity in O₂-Binding Copper Complexes. Site-Selective Metalation and Intermolecular O₂-Binding at Dicopper and Heterometallic Complexes Derived from an Unsymmetric Ligand
Inorganic Chemistry, 2014, 53, 12929-12938
DOI: 10.1021/ic501951f

Sara Lentini, Pierluca Galloni, Isaac Garcia-Bosch, Miquel Costas, Valeria Conte
Ionic liquids as reaction media in catalytic oxidations with manganese and iron pyridyl triazacyclononane complexes
Inorganica Chimica Acta, 2014, 410, 60-64
DOI: 10.1016/j.ica.2013.10.016

Esther Córdova-Mateo, Jordi Poater, Bruno Teixeira-Dias, Oscar Bertran, Francesc Estrany, Luis J. del Valle, Miquel Solà, Carlos Alemán
Electroactive polymers for the detection of morphine
J Polym Res, 2014, 21, 565-577
DOI: 10.1007/s10965-014-0565-6

Alexandra T. P. Carvalho, Marcel Swart
Electronic Structure Investigation and Parametrization of Biologically Relevant Iron–Sulfur Clusters
J. Chem. Inf. Model., 2014, 54, 613-620
DOI: 10.1021/ci400718m
Keywords: Molecular Dynamics simulations

Jerzy Cioslowski, Krzysztof Strasburger, Eduard Matito
Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom
J. Chem. Phys., 2014, 141, 044128
DOI: 10.1063/1.4891301

Lluís Blancafort, Alexander A. Voityuk
Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study
J. Chem. Phys., 2014, 140, 095102
DOI: 10.1063/1.4867118

Eloy Ramos-Cordoba, Pedro Salvador, Mario Piris, Eduard Matito
Two new constraints for the cumulant matrix
J. Chem. Phys., 2014, 141, 234101
DOI: 10.1063/1.4903449

Alexander A. Voityuk
Fragment transition density method to calculate electronic coupling for excitation energy transfer
J. Chem. Phys., 2014, 140, 244117
DOI: 10.1063/1.4884944