Publicaciones (48) Publicaciones en las que ha participado algún/a investigador/a

2017

  1. A route to magnetically separable nanocatalysts: Combined experimental and theoretical investigation of alkyl substituent role in ligand backbone towards epoxidation ability

    Applied Organometallic Chemistry, Vol. 31, Núm. 8

  2. Conformational and entropy analyses of extended molecular dynamics simulations of α-, β- And γ-cyclodextrins and of the β-cyclodextrin/nabumetone complex

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 2, pp. 1431-1440

  3. Determination of suitable parameters for battery analysis by Electrochemical Impedance Spectroscopy

    Measurement: Journal of the International Measurement Confederation, Vol. 106, pp. 1-11

  4. Effect of aging on C/LFP battery impedance: Operating conditions to which the impedance has minimal variations

    Conference Proceedings - 2017 17th IEEE International Conference on Environment and Electrical Engineering and 2017 1st IEEE Industrial and Commercial Power Systems Europe, EEEIC / I and CPS Europe 2017

  5. Insights on the Reactivity of Terminal Phosphanido Metal Complexes toward Activated Alkynes from Theoretical Computations

    Inorganic Chemistry, Vol. 56, Núm. 11, pp. 6652-6661

  6. Ligand Strain and Entropic Effects on the Binding of Macrocyclic and Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes

    Journal of Chemical Information and Modeling, Vol. 57, Núm. 8, pp. 2045-2055

  7. Lithium-ion battery degradation indicators via incremental capacity analysis

    Conference Proceedings - 2017 17th IEEE International Conference on Environment and Electrical Engineering and 2017 1st IEEE Industrial and Commercial Power Systems Europe, EEEIC / I and CPS Europe 2017

  8. Molecular dynamics studies of matrix metalloproteases

    Methods in Molecular Biology (Humana Press Inc.), pp. 111-134

  9. Oxidation of Organic Functionalities by PhI(OAc)2 Catalysed by Magnetically Separable Fe3O4@dopa-Supported Mn(III) Complexes: Combined Experimental and Theoretical Approach

    ChemistrySelect, Vol. 2, Núm. 27, pp. 8686-8700

  10. Phosphinous Acid-Assisted Hydration of Nitriles: Understanding the Controversial Reactivity of Osmium and Ruthenium Catalysts

    Chemistry - A European Journal, Vol. 23, Núm. 60, pp. 15210-15221

2016

  1. Activation of Aromatic C−C Bonds of 2,2’-Bipyridine Ligands

    Chemistry - A European Journal, Vol. 22, Núm. 48, pp. 17160-17164

  2. Nucleophilic Additions to Coordinated 1,10-Phenanthroline: Intramolecular, Intermolecular, Reversible, and Irreversible

    Chemistry - A European Journal, Vol. 22, Núm. 50, pp. 17972-17975

  3. Role of the Protonation State on the Structure and Dynamics of Albumin

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 4, pp. 1972-1988

  4. Tautomerization mechanism and spectral properties of porphyrin–glucose complexes as models of antibacterial material

    Theoretical Chemistry Accounts, Vol. 135, Núm. 5

  5. The role of CuCl on the mechanism of dibenzo-p-dioxin formation from poly-chlorophenol precursors: A computational study

    Chemosphere, Vol. 145, pp. 77-82

  6. Thermal analysis of a fast charging technique for a high power lithium-ion cell

    Batteries, Vol. 2, Núm. 4

  7. Unraveling the distinctive features of hemorrhagic and non-hemorrhagic snake venom metalloproteinases using molecular simulations

    Journal of Computer-Aided Molecular Design, Vol. 30, Núm. 1, pp. 69-83

2015

  1. Development of an efficient magnetically separable nanocatalyst: Theoretical approach on the role of the ligand backbone on epoxidation capability

    RSC Advances, Vol. 5, Núm. 112, pp. 92634-92647

  2. Direct methods for computing single-molecule entropies from molecular simulations

    Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Núm. 1, pp. 1-26

  3. Effect of pH on the intramolecular cyclization mechanism of aqueous 3a-substituted tryptophan

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY