Aurora Costales Castro is Associate Professor of Physical Chemistry at the University of Oviedo. Her research applies quantum chemical topology methods to elucidate chemical bonding in molecular, cluster, and solid-state systems.
Interests
- Quantum Chemical Topology
- Chemical bonding in solids and clusters
- Electron density analysis
Latest
- Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?
- Atoms in molecules in real space: a fertile field for chemical bonding
- A real space picture of the role of steric effects in SN2 reactions
- Does Steric Hindrance Actually Govern the Competition between Bimolecular Substitution and Elimination Reactions?
- Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules
- Energetic Descriptors of Steric Hindrance in Real Space: An Improved IQA Picture**
- Lewis Structures from Open Quantum Systems Natural Orbitals: Real Space Adaptive Natural Density Partitioning
- On the Relationship between Hydrogen Bond Strength and the Formation Energy in Resonance-Assisted Hydrogen Bonds
- The nature of the intermolecular interaction in (H2X)2 (X = O, S, Se)
- Bond Order Densities in Real Space
- Front Cover: Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer (Chem. Eur. J. 71/2020)
- Photochemistry in Real Space: Batho‐ and Hypsochromism in the Water Dimer
- Mimicking Enzymes: Asymmetric Induction inside a Carbamate-Based Steroidal Cleft
- On the impact of a phosphoryl group in the recognition capabilities of 2-aminopyridines toward carboxylic acids
- Partition of electronic excitation energies: the IQA/EOM-CCSD method
- Beryllium Bonding in the Light of Modern Quantum Chemical Topology Tools
- Halogen Bonds in Clathrate Cages: A Real Space Perspective
- Real‐Space In Situ Bond Energies: Toward A Consistent Energetic Definition of Bond Strength
- A multipolar approach to the interatomic covalent interaction energy
- An unexpected bridge between chemical bonding indicators and electrical conductivity through the localization tensor.
- Cooperative and anticooperative effects in resonance assisted hydrogen bonds in merged structures of malondialdehyde
- The bifunctional catalytic role of water clusters in the formation of acid rain
- The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective
- An energy partition method based on localized molecular orbitals
- On the Interpretation of Domain averaged Fermi hole analyses for correlated wavefunctions
- Electron number distribution functions with iterative Hirshfeld atoms
- ChemInform Abstract: Chemical Bonding in Group III Nitrides.
- Theoretical study of small clusters of indium oxide: InO, In2O, InO2, In2O2
- Topology and Properties of the Electron Density in Solids
- First Principles Study of Neutral and Anionic (Medium-Size) Aluminum Nitride Clusters: AlnNn, n = 7—16.
- Theoretical study of sequential oxidation of clusters of gallium oxide: Ga3On (n : 4-8)
- Energetics and migration of point defects in Ga2O3
- Evolution of the properties of AlnNn clusters with size
- Structural, energetic, electronic, bonding, and vibrational properties of Ga3O, Ga3O2, Ga3O3, Ga2O3, and GaO3 clusters
- Equilibrium geometry and electron detachment energies of anionic Cr2O4, Cr2O5, and Cr2O6 clusters
- Theoretical study of neutral and ionic states of small clusters of GamOn (m, n = 1, 2)
- Theoretical study of the group-IV antisite acceptor defects in CdGeAs2
- Topological properties of the electron density of solids and molecules. Recent developments in Oviedo
- Universal Features of the Topological Bond Properties of the Electron Density
- Density functional calculations of small anionic clusters of group III nitrides
- Ions in crystals: The topology of the electron density in ionic materials. 4. The danburite (CaB2Si2O8) case and the occurrence of oxide-oxide bond paths in crystals
- Non-nuclear maxima of the electron density on alkaline metals
- Theoretical study of neutral and anionic group III nitride clusters: M<sub>n</sub>N<sub>n</sub> (M = Al, Ga, and In; n = 4-6)
- Theoretical study of neutral and anionic group III nitride clusters: MnNn (M = Al, Ga, and In; n=4-6)
- A theoretical study of structural, vibrational, and electronic properties of neutral, positive, and negative indium arsenide clusters, InnAsn (n=1, 2, 3)
- Chemical Bonding in Group III Nitrides
- Theoretical study of structural and vibrational properties of (AlP)(n), (AlAs)(n), (GaP)(n), (GaAs)(n), (InP)(n), and (InAs)(n), clusters with n=1, 2, 3
- Concepts in the topology of the electron density in ionic materials: Accumulated experience
- Structural study of (ALN)(N), (GAN)(N), and (INN)(N) (N=3-6): From N-N dominated molecules to metal-N dominated solid-like clusters
- Topological Analysis of Chemical Bonding in Cyclophosphazenes
- First principles study of polyatomic clusters of AlN, GaN, and InN. 1. Structure, stability, vibrations, and ionization
- First principles study of polyatomic clusters of AlN, GaN, and InN. 2. Chemical bonding
- Local compressibilities in crystals
- Modeling of the properties of dopants in the NLO semiconductor CdGeAs<sub>2</sub>
- Modeling of the properties of dopants in the NLO semiconductor CdGeAs2
- Theoretical characterization of the high-pressure phases of PbF2
- Theoretical study of native and rare-earth defect complexes in beta-PbF2
- Ionic properties of perovskites derived from topological analysis of their wave function
- Non-nuclear Maxima of the Electron Density
- Atomistic calculations of dopant binding energies in ZnGeP2
- Ions in crystals: The topology of the electron density in ionic materials .1. Fundamentals
- Ions in crystals: The topology of the electron density in ionic materials. I. Fundamentals
- Structural and chemical stability of halide perovskites