Josep M. Luis

Overview

Best Publications

• Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C–H and C=C oxidation reactions

  Irene Prat;Jennifer S. Mathieson;Mireia Güell;Xavi Ribas

  305
  Citations

• Importance of the basis set for the spin-state energetics of iron complexes.

  Mireia Güell;Josep M. Luis;Miquel Solà;Marcel Swart

  193
  Citations

• Alkane Hydroxylation by a Nonheme Iron Catalyst that Challenges the Heme Paradigm for Oxygenase Action

  Laura Gomez;Mireia Güell;Xavi Ribas

  190
  Citations

• Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules.

  Miquel Torrent-Sucarrat;Miquel Solà;Miquel Duran;Josep M. Luis

  177
  Citations

• ADDITIONAL COMPACT FORMULAS FOR VIBRATIONAL DYNAMIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES

  David M. Bishop;Josep Maria Luis Luis;Bernard Kirtman

  163
  Citations

• Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

  Miquel Torrent-Sucarrat;Miquel Solà;Miquel Duran;Josep M. Luis

  152
  Citations

• Modeling the cis-oxo-labile binding site motif of non-heme iron oxygenases: water exchange and oxidation reactivity of a non-heme iron(IV)-oxo compound bearing a tripodal tetradentate ligand.

  Irene Prat;Jonathan R. Frisch;Ruben Mas-Ballesté

  151
  Citations

• Electronic effects on single-site iron catalysts for water oxidation.

  Zoel Codolà;Isaac Garcia-Bosch;Ferran Acuña-Parés;Irene Prat

  143
  Citations

• On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations.

  Miquel Torrent-Sucarrat;Josep M. Luis;and Miquel Duran;Miquel Solà

  138
  Citations

• The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

  Marc Garcia-Borràs;Sílvia Osuna;Josep M. Luis;Marcel Swart

  125
  Citations

• Linear and nonlinear optical properties of [60]fullerene derivatives.

  O. Loboda;R. Zaleśny;A. Avramopoulos;J.-M. Luis

  123
  Citations

• Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations

  Josep M. Luis;Miquel Duran;Jose L. Andrés;Benoı̂t Champagne

  119
  Citations

• The Mechanism of Stereospecific C ? H Oxidation by Fe(Pytacn) Complexes: Bioinspired Non‐Heme Iron Catalysts Containing cis‐Labile Exchangeable Sites

  Irene Prat;Verònica Postils;Xavi Ribas

  117
  Citations

• O2 Activation and Selective Phenolate ortho Hydroxylation by an Unsymmetric Dicopper μ-η1:η1-Peroxido Complex

  Isaac Garcia‐Bosch;Jonathan R. Frisch;Miquel Torrent‐Sucarrat

  114
  Citations

• A Unified Electro- and Photocatalytic CO2 to CO Reduction Mechanism with Aminopyridine Cobalt Complexes.

  Sergio Fernández;Federico Franco;Carla Casadevall;Vlad Martin-Diaconescu

  110
  Citations

• Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations

  Miquel Torrent-Sucarrat;Josep M. Luis;Miquel Duran;Miquel Solà

  106
  Citations

• Evaluation of the Nonlinear Optical Properties for Annulenes with Hückel and Möbius Topologies.

  Miquel Torrent-Sucarrat;Josep M. Anglada;Josep M. Luis

  104
  Citations

• Relevance of the DFT method to study expanded porphyrins with different topologies

  Miquel Torrent-Sucarrat;Sara Navarro;Fernando P. Cossío;Fernando P. Cossío;Josep M. Anglada

  98
  Citations

• Simple finite field method for calculation of static and dynamic vibrational hyperpolarizabilities: Curvature contributions

  Bernard Kirtman;Josep Maria Luis Luis;David M. Bishop

  97
  Citations

• Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates

  Josep M. Luis;Miquel Duran;Benoı̂t Champagne;Bernard Kirtman

  96
  Citations

• Nuclear relaxation contribution to static and dynamic (infinite frequency approximation) nonlinear optical properties by means of electrical property expansions: Application to HF, CH4, CF4, and SF6

  Josep M. Luis;Josep Martı́;Miquel Duran;José L. Andrés

  91
  Citations