Publicaciones en colaboración con investigadores/as de Universidad Nacional Autónoma de México (30)

2023

  1. Atoms in molecules in real space: a fertile field for chemical bonding

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 15, pp. 10231-10262

  2. The Ehrenfest force field: A perspective based on electron density functions

    The Journal of chemical physics, Vol. 159, Núm. 23

  3. Wave function analyses of scandium-doped aluminium clusters, AlnSc (n = 1-24), and their CO2 fixation abilities

    Physical Chemistry Chemical Physics, Vol. 25, Núm. 28, pp. 18854-18865

2022

  1. A QCT View of the Interplay between Hydrogen Bonds and Aromaticity in Small CHON Derivatives

    Molecules (Basel, Switzerland), Vol. 27, Núm. 18

  2. Computation of photovoltaic and stability properties of hybrid organic–inorganic perovskites via convolutional neural networks

    Theoretical Chemistry Accounts, Vol. 141, Núm. 4

  3. NNAIMQ: A neural network model for predicting QTAIM charges

    Journal of Chemical Physics, Vol. 156, Núm. 1

2021

  1. Implementation of the interacting quantum atom energy decomposition using the CASPT2 method

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 48, pp. 27508-27519

  2. On the relationship between hydrogen bond strength and the formation energy in resonance-assisted hydrogen bonds

    Molecules, Vol. 26, Núm. 14

  3. The nature of the intermolecular interaction in (H2X)2(X = O, S, Se)

    Physical Chemistry Chemical Physics, Vol. 23, Núm. 16, pp. 10097-10107

2020

  1. DFT performance in the IQA energy partition of small water clusters

    Theoretical Chemistry Accounts, Vol. 139, Núm. 1

  2. Directing the Crystal Packing in Triphenylphosphine Gold(I) Thiolates by Ligand Fluorination

    Inorganic chemistry, Vol. 59, Núm. 13, pp. 8667-8677

  3. Efficient implementation of the interacting quantum atoms energy partition of the second-order Møller–Plesset energy

    Journal of Computational Chemistry, Vol. 41, Núm. 13, pp. 1234-1241

  4. Interacting Quantum Atoms—A Review

    Molecules, Vol. 25, Núm. 17

  5. On the strength of hydrogen bonding within water clusters on the coordination limit

    Journal of Computational Chemistry, Vol. 41, Núm. 26, pp. 2266-2277

  6. Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer

    Chemistry - A European Journal

  7. Photochemistry in Real Space: Batho- and Hypsochromism in the Water Dimer

    Chemistry (Weinheim an der Bergstrasse, Germany), Vol. 26, Núm. 71, pp. 17035-17045

2018

  1. Stability and trans Influence in Fluorinated Gold(I) Coordination Compounds

    European Journal of Inorganic Chemistry, Vol. 2018, Núm. 40, pp. 4413-4420

2017

  1. Hydrogen-Bond Weakening through π Systems: Resonance-Impaired Hydrogen Bonds (RIHB)

    Chemistry - A European Journal, Vol. 23, Núm. 65, pp. 16605-16611

  2. Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density

    Theoretical Chemistry Accounts, Vol. 136, Núm. 5

  3. Structural effects of trifluoromethylation and fluorination in gold(i) BIPHEP fluorothiolates

    New Journal of Chemistry, Vol. 41, Núm. 19, pp. 10537-10541