Publicacións en colaboración con investigadores/as de Lund University (16)

2019

  1. Structure and spectrum of the hydrated electron. A combined quantum chemical statistical mechanical simulation

    Journal of Molecular Liquids, Vol. 292

2016

  1. Method for Slater-Type Density Fitting for Intermolecular Electrostatic Interactions with Charge Overlap. I. the Model

    Journal of Chemical Theory and Computation, Vol. 12, Núm. 5, pp. 2298-2311

  2. Self-Assembly and Formation of Chromonic Liquid Crystals from the Dyes Quinaldine Red Acetate and Pyronin y

    Journal of Physical Chemistry B, Vol. 120, Núm. 1, pp. 250-258

2015

  1. Unveiling nanometer scale extinction and scattering phenomena through combined electron energy loss spectroscopy and cathodoluminescence measurements

    Nano Letters, Vol. 15, Núm. 2, pp. 1229-1237

2014

  1. Inactivation and adsorption of human carbonic anhydrase II by nanoparticles

    Langmuir, Vol. 30, Núm. 31, pp. 9448-9456

2011

  1. Calculation of the molecular and atomic properties of selected anions in water

    Journal of Physical Chemistry B, Vol. 115, Núm. 5, pp. 1098-1104

2009

  1. Aqueous solvent effects on structure and lowest electronic transition of methylene peroxide in an explicit solvent model

    Chemical Physics, Vol. 359, Núm. 1-3, pp. 118-125

2007

  1. Planar or nonplanar: What is the structure of urea in aqueous solution?

    Journal of Physical Chemistry B, Vol. 111, Núm. 39, pp. 11511-11515

2004

  1. Study of the hydronium ion in water. A combined quantum chemical and statistical mechanical treatment

    Journal of Molecular Structure: THEOCHEM, Vol. 712, Núm. 1-3, pp. 167-173

2003

  1. Ab initio MP2 and DFT study of the thermal syn elimination reaction in ethyl formate

    Journal of Physical Chemistry A, Vol. 107, Núm. 10, pp. 1651-1654

  2. Inter- and intramolecular potential for the N-formylglycinamide-water system. A comparison between theoretical modeling and empirical force fields

    Journal of Computational Chemistry, Vol. 24, Núm. 2, pp. 161-176

  3. On the influence of the basis set superposition error on calculated vibrational frequencies

    Theoretical Chemistry Accounts, Vol. 110, Núm. 3, pp. 190-195

  4. Study of the hydroxyl ion in water. A combined quantum chemical and statistical mechanical treatment

    Journal of Physical Chemistry A, Vol. 107, Núm. 26, pp. 5217-5222

2002

  1. Analysis of the relative stability of cis-urocanic acid in condensed phase. The use of Langevin dipoles

    Journal of Physical Chemistry B, Vol. 106, Núm. 28, pp. 7115-7120

2000

  1. Ab initio molecular analysis of dimethyl ether dimer. Thermodynamic properties

    Theoretical Chemistry Accounts, Vol. 105, Núm. 1, pp. 1-6

1998

  1. Theoretical study of intermolecular potential energy surface for HCl dimer: Example of nonspherical atom-atom exchange repulsion interaction

    Journal of Computational Chemistry, Vol. 19, Núm. 16, pp. 1816-1825