Publicaciones en las que colabora con Juan Andrés (22)

2023

  1. Vibrational Raman modes of alamosite (PbSiO3): Combining density functional theory calculations and in situ temperature experiments

    Journal of Raman Spectroscopy, Vol. 54, Núm. 12, pp. 1484-1489

2022

  1. A Chemical-Pressure-Induced Phase Transition Controlled by Lone Electron Pair Activity

    Journal of Physical Chemistry Letters, Vol. 13, Núm. 42, pp. 9883-9888

  2. Efficient Ni and Fe doping process in ZnO with enhanced photocatalytic activity: A theoretical and experimental investigation

    Materials Research Bulletin, Vol. 152

  3. Integrated experimental and theoretical study on the phase transition and photoluminescent properties of ZrO2:xTb3+ (x=1, 2, 4 and 8 mol %)

    Materials Research Bulletin, Vol. 145

  4. Photoluminescence emissions of Ca1−xWO4:xEu3+: Bridging between experiment and DFT calculations

    Journal of Rare Earths, Vol. 40, Núm. 10, pp. 1527-1534

2021

  1. Identifying and explaining vibrational modes of sanbornite (low-BaSi2O5) and Ba5Si8O21: A joint experimental and theoretical study

    Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, Vol. 248

2020

  1. Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO4and Pb1-2: X Cax Srx MoO4(x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions

    Physical Chemistry Chemical Physics, Vol. 22, Núm. 44, pp. 25876-25891

2019

  1. Computational procedure to an accurate DFT simulation to solid state systems

    Computational Materials Science, Vol. 170

  2. Joint Theoretical and Experimental Study on the la Doping Process in In2O3: Phase Transition and Electrocatalytic Activity

    Inorganic Chemistry, Vol. 58, Núm. 17, pp. 11738-11750

  3. Nine questions on energy decomposition analysis

    Journal of Computational Chemistry, Vol. 40, Núm. 26, pp. 2248-2283

2018

  1. Chemical Bond Formation and Rupture Processes: An Application of DFT-Chemical Pressure Approach

    Journal of Physical Chemistry C, Vol. 122, Núm. 37, pp. 21216-21225

2016

  1. Chemical bonding under pressure

    An Introduction to High-Pressure Science and Technology (CRC Press), pp. 131-157

2009

  1. A theoretical study on the thermal ring opening rearrangement of 1H-bicyclo[3.1.0]hexa-3,5-dien-2-one: A case of two state reactivity

    Physical Chemistry Chemical Physics, Vol. 11, Núm. 33, pp. 7189-7196

  2. Toward understanding the photochemistry of photoactive yellow protein: A CASPT2/CASSCF and quantum theory of atoms in molecules combined study of a model chromophore in vacuo

    Journal of Chemical Theory and Computation, Vol. 5, Núm. 11, pp. 3032-3038

2008

  1. Origin of the absorption maxima of the photoactive yellow protein resolved via ab initio multiconfigurational methods

    Journal of Physical Chemistry B, Vol. 112, Núm. 24, pp. 7153-7156

2002

  1. Quantum-mechanical simulation of (formula presented) under high pressure

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 22, pp. 1-7

  2. Quantum-mechanical simulation of MgAl2O4 under high pressure

    Physical Review B - Condensed Matter and Materials Physics, Vol. 66, Núm. 22, pp. 2241141-2241147

  3. Stability of MgAl2O4 under high-pressure conditions

    High Pressure Research, Vol. 22, Núm. 2, pp. 447-450

2001

  1. Quantum-mechanical analysis of the equation of state of anatase (formula presented)

    Physical Review B - Condensed Matter and Materials Physics, Vol. 64, Núm. 18

  2. Quantum-mechanical analysis of the equation of state of anatase TiO2

    Physical Review B - Condensed Matter and Materials Physics, Vol. 64, Núm. 18, pp. 1841131-1841139