Publicaciones en colaboración con investigadores/as de Universidad Autónoma de Madrid (77)

2019

  1. Efficient evaluation of molecular electrostatic potential in large systems

    Computation, Vol. 7, Núm. 4, pp. 1-19

2018

  1. A phase II Study Evaluating Combined Neoadjuvant Cetuximab and Chemotherapy Followed by Chemoradiotherapy and Concomitant Cetuximab in Locoregional Oesophageal Cancer Patients

    Targeted Oncology, Vol. 13, Núm. 1, pp. 69-78

  2. Correction to: A Phase II Study Evaluating Combined Neoadjuvant Cetuximab and Chemotherapy Followed by Chemoradiotherapy and Concomitant Cetuximab in Locoregional Oesophageal Cancer Patients (Targeted Oncology, (2018), 13, 1, (69-78), 10.1007/s11523-017-0536-z)

    Targeted Oncology

  3. Efficient algorithm for expanding theoretical electron densities in canterakis–zernike functions

    Journal of Computational Chemistry, Vol. 39, Núm. 24, pp. 2022-2032

  4. Molecular modeling and physicochemical properties of 1-alkyl-3-methylimidazolium-FeX4 and -Fe2X7 (X = Cl and Br) magnetic ionic liquids

    Journal of Molecular Liquids, Vol. 256, pp. 175-182

2017

  1. The role of errors related to DFT methods in calculations involving ion pairs of ionic liquids

    Journal of Computational Chemistry, Vol. 38, Núm. 8, pp. 530-540

  2. Topology of molecular electron density and electrostatic potential with DAMQT

    Computer Physics Communications, Vol. 214, pp. 207-215

2016

  1. Understanding the Structure and Properties of Cholinium Amino Acid Based Ionic Liquids

    Journal of Physical Chemistry B, Vol. 120, Núm. 39, pp. 10327-10335

2015

  1. DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in molecules

    Computer Physics Communications, Vol. 192, pp. 289-294

  2. DAMQT 2.1.0: A new version of the DAMQT package enabled with the topographical analysis of electron density and electrostatic potential in molecules

    Journal of Computational Chemistry, Vol. 36, Núm. 31, pp. 2350-2359

  3. Effect of dielectric constant on estimation of properties of ionic liquids: an analysis of 1-alkyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide

    RSC Advances, Vol. 5, Núm. 89, pp. 72709-72715

2014

  1. Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride

    Journal of Molecular Modeling, Vol. 20, Núm. 9, pp. 1-9

  2. Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid

    Journal of Molecular Modeling, Vol. 20, Núm. 6

  3. Nuclear cusp conditions and their fulfillment in molecular calculations with SLATER basis sets

    International Journal of Quantum Chemistry, Vol. 114, Núm. 20, pp. 1393-1400

  4. Statistical refinement and fitting of experimental viscosity-to-temperature data in ionic liquids

    Industrial and Engineering Chemistry Research, Vol. 53, Núm. 25, pp. 10475-10484

2013

  1. A mathematical model applied for assisting the estimation of PMI in a case of forensic importance. First record of Conicera similis (Diptera: Phoridae) in a corpse

    Forensic Science International, Vol. 231, Núm. 1-3

  2. A note on atomic density

    International Journal of Quantum Chemistry, Vol. 113, Núm. 1, pp. 52-55

  3. Effect of the molecular structure in the prediction of thermodynamic properties for 1-butyl-3-methylimidazolium chloride ionic liquid

    International Journal of Quantum Chemistry, Vol. 113, Núm. 6, pp. 852-858

  4. Electron density deformations provide new insights into the spectral shift of rhodopsins

    Journal of Computational Chemistry, Vol. 34, Núm. 28, pp. 2460-2471

  5. Improved partition-expansion of two-center distributions involving slater functions

    Journal of Computational Chemistry, Vol. 34, Núm. 21, pp. 1800-1809