List of works - Ricardo Grau-Crespo

A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe₃O₄.

scientific article published on 30 May 2014

A computational study of magnesium incorporation in the bulk and surfaces of hydroxyapatite

scientific article published on 3 May 2013

A computational study of the effect of Li–K solid solutions on the structures and stabilities of layered silicate materials—an application of the use of Condor pools in molecular simulation

A computer simulation study of distribution, structure and acid strength of active sites in H-ZSM-5 catalyst

A free energy minimisation study of the monoclinic–orthorhombic transition in MFI zeolite

A theoretical investigation of α-Fe2O3–Cr2O3solid solutions

scientific article published on 09 December 2008

Adsorption of organic molecules at the TiO 2 (110) surface: The effect of van der Waals interactions

Aluminium distribution in ZSM-5 revisited: The role of Al–Al interactions

Band Structures of Periodic Porphyrin Nanostructures

Band gap control via tuning of inversion degree in CdIn2S4 spinel

Cation distribution and magnetic ordering in FeSbO4

Cation distribution and mixing thermodynamics in Fe/Ni thiospinels

scholarly article

Cobalt incorporation in calcite: Thermochemistry of (Ca,Co)CO 3 solid solutions from density functional theory simulations

scholarly article

Combined Density Functional Theory and Interatomic Potential Study of the Bulk and Surface Structures and Properties of the Iron Sulfide Mackinawite (FeS)

Combined Experimental and Theoretical Study of Methyl Acetoacetate Adsorption on Ni{100}

Comment on “Ab initio study of MoS2and Li adsorbed on the (101̄0) face of MoS2” by V. Alexiev, R. Prins and Th. Weber, Phys. Chem. Chem. Phys., 2000, 2, 1815, and “DFT study of MoS2and hydrogen adsorbed on the (101̄0) face of MoS2” by V. Al

Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion.

scientific article

Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation

scientific article

Density functional theory study of rutile VO2 surfaces

scientific article (publication date: 21 October 2012)

Distribution of Cations in FeSbO4: A Computer Modeling Study

Dopant-vacancy binding effects in Li-doped magnesium hydride

scientific article

Double-well potential energy surface in the interaction between h-BN and Ni(111)

scientific article published on 01 May 2019

Electron and phonon transport in shandite-structuredNi3Sn2S2 ⬇️

scholarly article in Physical Review B, vol. 94 no. 16, October 2016

Electronic Structure and Redox Properties of the Ti-Doped Zirconia (111) Surface

Electronic Structure of Pd Multilayers on Re(0001): The Role of Charge Transfer

Electronic and magnetic structure of Fe 3 S 4 : GGA + U investigation

scientific article

Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation

scientific article published on 29 April 2009

Electronic structure and magnetic coupling inFeSbO4: A DFT study using hybrid functionals andGGA+Umethods

scholarly article in Physical Review B, vol. 73 no. 3, January 2006

Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb3Pt4

Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis

scholarly article by Said Hamad et al published 2015 in Journal of Materials Chemistry A

Elements of fractal geometry in the 1H NMR spectrum of a copolymer intercalation-complex: identification of the underlying Cantor set.

scientific article

Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation

scientific article published in May 2015

Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn,Ti)2O7

scientific article published on 22 October 2019

First-principles study of the inversion thermodynamics and electronic structure ofFeM2X4(thio)spinels (M=Cr, Mn, Co, Ni;X=O, S)

scholarly article in Physical Review B, vol. 91 no. 19, May 2015

Following the Creation of Active Gold Nanocatalysts from Phosphine-Stabilized Molecular Clusters

Frontispiece: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Frontispiz: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

General model for explicitly hole-doped superconductor parent compounds: Electronic structure of Ca2−xNaxCuO2Cl2as a case study

article

Importance of anisotropic Coulomb interaction inLaMnO3 ⬇️

scholarly article in Physical Review B, vol. 92 no. 8, August 2015

Interplay of Metal-Atom Ordering, Fermi Level Tuning, and Thermoelectric Properties in Cobalt Shandites Co3M2S2 (M = Sn, In)

scholarly article by Jack Corps et al published 29 May 2015 in Chemistry of Materials

Introducing k-point parallelism into VASP

Lithium and oxygen adsorption at the β-MnO2 (110) surface

Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study

scientific article published on 28 June 2012

Mixing thermodynamics of the calcite-structured (Mn,Ca)CO3 solid solution: a computer simulation study

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

scientific article published on 15 November 2016

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Novel WS2-Based Nanofluids for Concentrating Solar Power: Performance Characterization and Molecular-Level Insights

scientific article published on 24 January 2020

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO[sub 2](111)

article

Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon.

scientific article published on 5 March 2018

Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis

scientific article published on 21 March 2018

Phase separation and surface segregation in ceria-zirconia solid solutions

scientific article published in 2011

Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions

scholarly article by Alex Aziz et al published 2017 in Journal of Materials Chemistry A

Quantitative Structure of an Acetate Dye Molecule Analogue at the TiO2-Acetic Acid Interface

scientific article published on 18 March 2016

Redox Behavior of the Model Catalyst Pd/CeO2−x/Pt(111)

Redox properties of gold-substituted zirconia surfaces

Scanning Tunneling Microscopy and Molecular Dynamics Study of the Li2TiO3(001) Surface

Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9

scientific article published on 01 July 2018

Simulation of Crystals with Chemical Disorder at Lattice Sites

article published in 2012

Spin polarization, orbital occupation and band gap opening in vanadium dioxide: The effect of screened Hartree–Fock exchange

article published in 2014

Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model

scientific article published on 15 April 2011

Symmetry-adapted configurational modelling of fractional site occupancy in solids

The effect of cation coordination on the properties of oxygen vacancies in FeSbO4

The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2

scientific article published on 03 August 2011

The symmetry-adapted configurational ensemble approach to the computer simulation of site-disordered solids

Theoretical Investigation of the Deposition of Cu, Ag, and Au Atoms on the ZrO2(111) Surface

Thermochemistry of strontium incorporation in aragonite from atomistic simulations

scientific article (publication date: February 2010)

Thermodynamics of hydrogen vacancies in MgH 2 from first-principles calculations and grand-canonical statistical mechanics

scientific article (publication date: 25 November 2009)

Understanding the origin of disorder in kesterite-type chalcogenides A2ZnBQ4 (A = Cu, Ag; B = Sn, Ge; Q = S, Se): the influence of inter-layer interactions

scientific article published on 27 August 2019

Vacancy ordering and electronic structure of γ-Fe2O3(maghemite): a theoretical investigation

Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2phases is not correct

scholarly article in Physical Review B, vol. 86 no. 8, August 2012

List of works by Ricardo Grau-Crespo

A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe₃O₄.

A computational study of magnesium incorporation in the bulk and surfaces of hydroxyapatite

A computational study of the effect of Li–K solid solutions on the structures and stabilities of layered silicate materials—an application of the use of Condor pools in molecular simulation

A computer simulation study of distribution, structure and acid strength of active sites in H-ZSM-5 catalyst

A free energy minimisation study of the monoclinic–orthorhombic transition in MFI zeolite

A theoretical investigation of α-Fe2O3–Cr2O3solid solutions

Adsorption of organic molecules at the TiO 2 (110) surface: The effect of van der Waals interactions

Aluminium distribution in ZSM-5 revisited: The role of Al–Al interactions

Band Structures of Periodic Porphyrin Nanostructures

Band gap control via tuning of inversion degree in CdIn2S4 spinel

Cation distribution and magnetic ordering in FeSbO4

Cation distribution and mixing thermodynamics in Fe/Ni thiospinels

Cobalt incorporation in calcite: Thermochemistry of (Ca,Co)CO 3 solid solutions from density functional theory simulations

Combined Density Functional Theory and Interatomic Potential Study of the Bulk and Surface Structures and Properties of the Iron Sulfide Mackinawite (FeS)

Combined Experimental and Theoretical Study of Methyl Acetoacetate Adsorption on Ni{100}

Comment on “Ab initio study of MoS2and Li adsorbed on the (101̄0) face of MoS2” by V. Alexiev, R. Prins and Th. Weber, Phys. Chem. Chem. Phys., 2000, 2, 1815, and “DFT study of MoS2and hydrogen adsorbed on the (101̄0) face of MoS2” by V. Al

Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion.

Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation

Density functional theory study of rutile VO2 surfaces

Distribution of Cations in FeSbO4: A Computer Modeling Study

Dopant-vacancy binding effects in Li-doped magnesium hydride

Double-well potential energy surface in the interaction between h-BN and Ni(111)

Electron and phonon transport in shandite-structuredNi3Sn2S2 ⬇️

Electronic Structure and Redox Properties of the Ti-Doped Zirconia (111) Surface

Electronic Structure of Pd Multilayers on Re(0001): The Role of Charge Transfer

Electronic and magnetic structure of Fe 3 S 4 : GGA + U investigation

Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation

Electronic structure and magnetic coupling inFeSbO4: A DFT study using hybrid functionals andGGA+Umethods

Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb3Pt4

Electronic structure of porphyrin-based metal–organic frameworks and their suitability for solar fuel production photocatalysis

Elements of fractal geometry in the 1H NMR spectrum of a copolymer intercalation-complex: identification of the underlying Cantor set.

Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation

Ensemble-Based Modeling of the NMR Spectra of Solid Solutions: Cation Disorder in Y2(Sn,Ti)2O7

First-principles study of the inversion thermodynamics and electronic structure ofFeM2X4(thio)spinels (M=Cr, Mn, Co, Ni;X=O, S)

Following the Creation of Active Gold Nanocatalysts from Phosphine-Stabilized Molecular Clusters

Frontispiece: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Frontispiz: Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

General model for explicitly hole-doped superconductor parent compounds: Electronic structure of Ca2−xNaxCuO2Cl2as a case study

Importance of anisotropic Coulomb interaction inLaMnO3 ⬇️

Interplay of Metal-Atom Ordering, Fermi Level Tuning, and Thermoelectric Properties in Cobalt Shandites Co3M2S2 (M = Sn, In)

Introducing k-point parallelism into VASP

Lithium and oxygen adsorption at the β-MnO2 (110) surface

Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study

Mixing thermodynamics of the calcite-structured (Mn,Ca)CO3 solid solution: a computer simulation study

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks

Novel WS2-Based Nanofluids for Concentrating Solar Power: Performance Characterization and Molecular-Level Insights

On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO[sub 2](111)

Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon.

Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis

Phase separation and surface segregation in ceria-zirconia solid solutions

Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions

Quantitative Structure of an Acetate Dye Molecule Analogue at the TiO2-Acetic Acid Interface

Redox Behavior of the Model Catalyst Pd/CeO2−x/Pt(111)

Redox properties of gold-substituted zirconia surfaces

Scanning Tunneling Microscopy and Molecular Dynamics Study of the Li2TiO3(001) Surface

Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9

Simulation of Crystals with Chemical Disorder at Lattice Sites

Spin polarization, orbital occupation and band gap opening in vanadium dioxide: The effect of screened Hartree–Fock exchange

Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model

Symmetry-adapted configurational modelling of fractional site occupancy in solids

The effect of cation coordination on the properties of oxygen vacancies in FeSbO4

The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2

The symmetry-adapted configurational ensemble approach to the computer simulation of site-disordered solids

Theoretical Investigation of the Deposition of Cu, Ag, and Au Atoms on the ZrO2(111) Surface

Thermochemistry of strontium incorporation in aragonite from atomistic simulations

Thermodynamics of hydrogen vacancies in MgH 2 from first-principles calculations and grand-canonical statistical mechanics

Understanding the origin of disorder in kesterite-type chalcogenides A2ZnBQ4 (A = Cu, Ag; B = Sn, Ge; Q = S, Se): the influence of inter-layer interactions

Vacancy ordering and electronic structure of γ-Fe2O3(maghemite): a theoretical investigation

Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO2phases is not correct