Publicacións en colaboración con investigadores/as de Universidade de Coimbra (17)

2020

  1. Counterion effect on sulfonatocalix[n]arene recognition

    Pure and Applied Chemistry, Vol. 92, Núm. 1, pp. 25-37

2017

  1. A journey from calix[4]arene to calix[6] and calix[8]arene reveals more than a matter of size. Receptor concentration affects the stability and stoichiometric nature of the complexes

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 21, pp. 13640-13649

  2. Investigation of the binding modes of a positively charged pillar[5]arene: internal and external guest complexation

    Organic and Biomolecular Chemistry, Vol. 15, Núm. 4, pp. 911-919

2013

  1. The first substituted macrocyclic ligand Py 2 N 4 S 2 containing four naphthylmethylene pendant-armed groups: Synthesis and photophysical properties

    Inorganic Chemistry Communications, Vol. 36, pp. 22-26

2012

  1. Intermolecular potentials for simulations of collisions of SiNCS + and (CH 3) 2SiNCS + ions with fluorinated self-assembled monolayers

    Chemical Physics, Vol. 399, pp. 193-204

2007

  1. Symmetry numbers and chemical reaction rates

    Theoretical Chemistry Accounts, Vol. 118, Núm. 4, pp. 813-826

2006

  1. Trajectory dynamics study of collision-induced dissociation of the Ar + CH4 reaction at hyperthermal conditions: Vibrational excitation and isotope substitution

    Journal of Physical Chemistry A, Vol. 110, Núm. 22, pp. 7113-7121

2005

  1. Copper complexes with new oxaaza-pendant-armed macrocyclic ligands: X-ray crystal structure of a macrocyclic copper(II) complex

    Inorganica Chimica Acta, Vol. 358, Núm. 4, pp. 1141-1150

  2. Quasiclassical dynamics simulation of the collision-induced dissociation of Cr (CO)6 + with Xe

    Journal of Chemical Physics, Vol. 123, Núm. 15

  3. Trajectory dynamics study of the Ar + CH4 dissociation reaction at high temperatures: The importance of zero-point-energy effects

    Journal of Physical Chemistry A, Vol. 109, Núm. 24, pp. 5415-5423

2004

  1. Quasiclassical trajectory study of the collision-induced dissociation of CH3SH++Ar

    Journal of Chemical Physics, Vol. 121, Núm. 6, pp. 2571-2577

2003

  1. Dynamics calculations for the Cl+C2H6 abstraction reaction: Thermal rate constants and kinetic isotope effects

    Journal of Chemical Physics, Vol. 118, Núm. 14, pp. 6280-6288

2002

  1. A VTST study of the H + O3 and O + HO2 reactions using a six-dimensional DMBE potential energy surface for ground state HO3

    Journal of Physical Chemistry A, Vol. 106, Núm. 16, pp. 4077-4083

  2. Unimolecular reaction dynamics of hso. Analysis of the influence of different barrier samplings on the product energy distributions

    Physical Chemistry Chemical Physics, Vol. 4, Núm. 2, pp. 279-287

  3. X-ray diffraction and 1H NMR in solution: Structural determination of lanthanide complexes of a Py2N6Ac4 ligand

    Inorganic Chemistry, Vol. 41, Núm. 20, pp. 5300-5312

2001

  1. A direct dynamics study of the H2 elimination from 2,5-dihydrofuran

    Journal of Chemical Physics, Vol. 115, Núm. 17, pp. 7872-7880

  2. Single-valued DMBE potential energy surface for HSO: A distributed n-body polynomial approach

    Journal of Physical Chemistry A, Vol. 105, Núm. 24, pp. 5923-5932