Publicaciones (77) Publicaciones de MARIA AURORA COSTALES CASTRO

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

2022

  1. A real space picture of the role of steric effects in SN2 reactions

    Journal of Computational Chemistry, Vol. 43, Núm. 11, pp. 785-795

  2. Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?

    Journal of Physical Chemistry A, Vol. 126, Núm. 11, pp. 1871-1880

  3. Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules

    Advances in Quantum Chemical Topology Beyond QTAIM (Elsevier), pp. 193-223

2021

  1. Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**

    ChemPhysChem, Vol. 22, Núm. 8, pp. 775-787

  2. Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning

    Journal of Physical Chemistry A, Vol. 125, Núm. 18, pp. 4013-4025

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

    Molecules, Vol. 26, Núm. 14

  4. 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. Bond Order Densities in Real Space

    Journal of Physical Chemistry A, Vol. 124, Núm. 2, pp. 339-352

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

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

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

    Chemistry - A European Journal

2019

  1. Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Cleft

    Organic Letters, Vol. 21, Núm. 11, pp. 3994-3997

  2. On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids

    Theoretical Chemistry Accounts, Vol. 138, Núm. 9

  3. Partition of electronic excitation energies: The IQA/EOM-CCSD method

    Physical Chemistry Chemical Physics, Vol. 21, Núm. 25, pp. 13428-13439

  4. Tetrel interactions from an interacting quantum atoms perspective

    Molecules, Vol. 24, Núm. 12

2018

  1. Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools

    Journal of Physical Chemistry A, Vol. 122, Núm. 3, pp. 849-858

  2. Halogen Bonds in Clathrate Cages: A Real Space Perspective

    ChemPhysChem, Vol. 19, Núm. 19, pp. 2512-2517

  3. Real-Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength

    Chemistry - A European Journal, Vol. 24, Núm. 36, pp. 9101-9112

2017

  1. A multipolar approach to the interatomic covalent interaction energy

    Journal of Computational Chemistry, Vol. 38, Núm. 11, pp. 816-829

  2. An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 3, pp. 1790-1797