Miquel Duran

Overview

Best Publications

• How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

  Sílvia Simon;Miquel Duran;J. J. Dannenberg

  2394
  Citations

• Theoretical evaluation of electron delocalization in aromatic molecules by means of atoms in molecules (AIM) and electron localization function (ELF) topological approaches.

  Jordi Poater;Miquel Duran;Miquel Solà;Bernard Silvi

  865
  Citations

• The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

  Eduard Matito;Miquel Duran;Miquel Solà

  571
  Citations

• The delocalization index as an electronic aromaticity criterion: application to a series of planar polycyclic aromatic hydrocarbons.

  Jordi Poater;Xavier Fradera;Miquel Duran;Miquel Solà

  538
  Citations

• Electron sharing indexes at the correlated level. Application to aromaticity calculations.

  Eduard Matito;Miquel Solà;Pedro Salvador;Miquel Duran

  264
  Citations

• Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders

  Eduard Matito;Jordi Poater;Miquel Solà;Miquel Duran

  241
  Citations

• The calculation of electron localization and delocalization indices at the Hartree–Fock, density functional and post-Hartree–Fock levels of theory

  Jordi Poater;Miquel Solà;Miquel Duran;Xavier Fradera

  234
  Citations

• Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory

  Xavier Fradera;Jordi Poater;Sílvia Simon;Miquel Duran

  225
  Citations

• Electron localization function at the correlated level

  Eduard Matito;Bernard Silvi;Miquel Duran;Miquel Solà

  180
  Citations

• Analysis of Solvent Effects on the Menshutkin Reaction

  Miquel Sola;Agusti Lledos;Miquel Duran;Juan Bertran

  179
  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

• An insight into the local aromaticities of polycyclic aromatic hydrocarbons and fullerenes.

  Jordi Poater;Xavier Fradera;Miquel Duran;Miquel Solà

  172
  Citations

• Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree-Fock, Møller-Plesset, and Density Functional Theory Levels

  Sílvia Simon;Miquel Duran;J. J. Dannenberg

  171
  Citations

• Density Functional Study of the [2+2]- and [2+3]-Cycloaddition Mechanisms for the Osmium-Catalyzed Dihydroxylation of Olefins

  Maricel Torrent;Liqun Deng;Miquel Duran;Miquel Sola

  166
  Citations

• Electron Localization Function at the Correlated Level: A Natural Orbital Formulation.

  Ferran Feixas;Eduard Matito;Miquel Duran;Miquel Solà

  157
  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

• Mechanism of the addition reaction of alkyl azides to [60]fullerene and the subsequent N2 extrusion to form monoimino-[60]fullerenes.

  Montserrat Cases;Miquel Duran;Jordi Mestres;Nazario Martín

  126
  Citations

• On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes

  Pedro Salvador;Béla Paizs;Miquel Duran;Sándor Suhai

  120
  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

• Fine-Tuning the Electronic Properties of Highly Stable Organometallic CuIII Complexes Containing Monoanionic Macrocyclic Ligands

  Raiil Xifra;Xavi Ribas;Antoni Llobet;Albert Poater

  115
  Citations