Publications (60) MARIA DEL PILAR PERTIERRA CASTRO publications

2024

  1. Atomic contributions to ZnO mechanical properties at negative and positive pressures

    Results in Physics, Vol. 60

2023

  1. Preference for a pressure-induced 3D structure after 1T-HfSe2

    Materials Today Physics, Vol. 36

  2. Two-dimensional transition metal dichalcogenides beyond MoS2 for the catalytic reduction of nitroarenes: MoSe2 exhibits enhanced performance

    Applied Catalysis B: Environmental, Vol. 339

2022

  1. A mechanism for aragonite to post-aragonite transition in MCO3 (M = Ca, Sr and Ba) carbonates: evidence of a hidden metastable polymorph

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 47, pp. 29205-29213

  2. Pressure and temperature stability boundaries of cubic SiC polymorphs: a first-principles investigation

    Physical Chemistry Chemical Physics, Vol. 24, Núm. 26, pp. 16228-16236

2021

  1. Pressure-Driven Metallization in Hafnium Diselenide

    Inorganic Chemistry, Vol. 60, Núm. 3, pp. 1746-1754

2020

  1. Generalized Stress-Redox Equivalence: A Chemical Link between Pressure and Electronegativity in Inorganic Crystals

    Inorganic Chemistry, Vol. 59, Núm. 8, pp. 5281-5291

2018

  1. Chemical Pressure Maps of Molecules and Materials: Merging the Visual and Physical in Bonding Analysis

    Journal of Chemical Theory and Computation, Vol. 14, Núm. 1, pp. 104-114

2017

  1. Hysteresis and bonding reconstruction in the pressure-induced B3-B1 phase transition of 3C-SiC

    Physical Chemistry Chemical Physics, Vol. 19, Núm. 34, pp. 22887-22894

2016

  1. Computer simulations of 3C-SiC under hydrostatic and non-hydrostatic stresses

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 11, pp. 8132-8139

  2. Structure and bonding in crystalline cesium uranyl tetrachloride under pressure

    Physical Chemistry Chemical Physics, Vol. 18, Núm. 27, pp. 18398-18405

2013

  1. Understanding chemical changes across the α-cristobalite to stishovite transition path in silica

    Journal of Physical Chemistry C, Vol. 117, Núm. 17, pp. 8950-8958

2011

  1. Denser than diamond: Ab initio search for superdense carbon allotropes

    Physical Review B - Condensed Matter and Materials Physics, Vol. 83, Núm. 19

  2. Erratum: Denser than diamond: Ab initio search for superdense carbon allotropes (Physical Review B - Condensed Matter and Materials Physics (2011) 83 (193410))

    Physical Review B - Condensed Matter and Materials Physics

2010

  1. Decoupled structural and non-collinear magnetic phase transitions in Fe(ND3)2PO4

    Acta Materialia, Vol. 58, Núm. 5, pp. 1741-1749

2008

  1. Phosphorous acid and urea: Valuable sources of phosphorus and nitrogen in the hydrothermal synthesis of ammonium-thorium phosphates

    Inorganic Chemistry, Vol. 47, Núm. 16, pp. 7207-7210

  2. Structural and magnetic phases of Fe(ND3)2PO 4

    Journal of Physics Condensed Matter, Vol. 20, Núm. 10

  3. Supramolecular open-framework based on 1-D iron phosphate-diphosphate chains assembled through hydrogen bonding

    Journal of Solid State Chemistry, Vol. 181, Núm. 5, pp. 1103-1109

  4. Synthesis and crystal structure of thorium bis(hydrogenphosphate) monohydrate

    Inorganic Chemistry, Vol. 47, Núm. 4, pp. 1246-1248

  5. Theoretical study of P2O5 polymorphs at high pressure: Hexacoordinated phosphorus

    Inorganic Chemistry, Vol. 47, Núm. 11, pp. 4884-4890