A DFT and TD-DFT Approach to the Understanding of Statistical Kinetics in Substitution Reactions of M3Q4 (M=Mo, W; Q=S, Se) Cuboidal Clusters

Structural reorganisation in polytopic receptors revealed by kinetic studies

(2010) Carmen E. Castillo et al.   CHEMICAL COMMUNICATIONS

Site specific ligand substitution in cubane-type Mo3FeS44+ clusters: Kinetics and mechanism of reaction and isolation of mixed ligand Cl/SPh complexes

(2010) Andrés G. Algarra et al.   DALTON TRANSACTIONS

Hydrogen and Copper Ion Induced Molecular Reorganizations in Two New Scorpiand-Like Ligands Appended with Pyridine Rings

(2010) Salvador Blasco et al.   INORGANIC CHEMISTRY

Chiral [Mo3S4H3(diphosphine)3]+Hydrido Clusters and Study of the Effect of the Metal Atom on the Kinetics of the Acid-Assisted Substitution of the Coordinated Hydride: Mo vs W

(2010) Andrés G. Algarra et al.   INORGANIC CHEMISTRY

Striking medium effects on the kinetics of decomposition of macrocyclic Cu2+ complexes: Additional considerations to be taken when designing Copper-64 radiopharmaceuticals

(2010) Manuel G. Basallote et al.   INORGANIC CHEMISTRY COMMUNICATIONS

Unprecedented Solvent-Assisted Reactivity of Hydrido W3CuS4Cubane Clusters: The Non-Innocent Behaviour of the Cluster-Core Unit

(2009) Andrés G. Algarra et al.   CHEMISTRY-A EUROPEAN JOURNAL

The Role of Solvent on the Mechanism of Proton Transfer to Hydride Complexes: The Case of the [W3PdS4H3(dmpe)3(CO)]+Cubane Cluster

(2009) Andrés G. Algarra et al.   CHEMISTRY-A EUROPEAN JOURNAL

Synthesis, Reactivity, and Kinetics of Substitution in W3PdSe4Cuboidal Clusters. A Reexamination of the Kinetics of Substitution of the Related W3S4Cluster with Thiocyanate

(2009) Andrés G. Algarra et al.   INORGANIC CHEMISTRY

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

cclib: A library for package-independent computational chemistry algorithms

(2007) Noel M. O'boyle et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY