All Stories

  1. Probing the thermal resistance of solid–liquid interfaces in nanofluids with molecular dynamics

    Article • The Journal of Chemical Physics, January 2024, American Institute of Physics

    Dr Ricardo Grau-Crespo

  2. Theoretical Investigation of the Lattice Thermal Conductivities of II–IV–V2 Pnictide Semiconductors

    Article • ACS Applied Electronic Materials, November 2023, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  3. Hydrogen Bonds in Lead Halide Perovskites: Insights from Ab Initio Molecular Dynamics

    Article • The Journal of Physical Chemistry C, August 2023, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  4. Predicting thermoelectric transport properties from composition with attention-based deep learning

    Article • Machine Learning Science and Technology, March 2023, Institute of Physics Publishing

    Dr Ricardo Grau-Crespo

  5. Harnessing the unusually strong improvement of thermoelectric performance of AgInTe2 with nanostructuring

    Article • Journal of Materials Chemistry A, January 2023, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  6. Thermodynamic analysis of the interaction between metal vacancies and hydrogen in bulk Cu

    Article • Physical Chemistry Chemical Physics, January 2023, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  7. Tuning the mechanical properties of dicyanamide-based molecular perovskites

    Article • CrystEngComm, January 2023, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  8. Understanding X-ray Photoelectron Spectra of Ionic Liquids: Experiments and Simulations of 1-Butyl-3-methylimidazolium Thiocyanate

    Article • The Journal of Physical Chemistry B, December 2022, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  9. Co‐Substituted BiFeO3: Electronic, Ferroelectric, and Thermodynamic Properties from First Principles

    Article • Advanced Theory and Simulations, November 2022, Wiley

    Dr Ricardo Grau-Crespo

  10. Tin-Substituted Chalcopyrite: An n-Type Sulfide with Enhanced Thermoelectric Performance

    Article • Chemistry of Materials, June 2022, American Chemical Society (ACS)

    Dr Paz Vaqueiro, Dr Ricardo Grau-Crespo

  11. Distributed representations of atoms and materials for machine learning

    Article • npj Computational Materials, March 2022, Springer Science + Business Media

    Dr Ricardo Grau-Crespo

  12. Charting the Lattice Thermal Conductivities of I–III–VI2 Chalcopyrite Semiconductors

    Article • Chemistry of Materials, March 2022, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  13. Local structural distortions and reduced thermal conductivity in Ge-substituted chalcopyrite

    Article • Journal of Materials Chemistry A, January 2022, Royal Society of Chemistry

    Dr Paz Vaqueiro, Dr Ricardo Grau-Crespo

  14. Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study

    Article • Journal of Materials Chemistry A, January 2022, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  15. Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning

    Article • Digital Discovery, January 2022, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  16. Intrinsic and extrinsic nature of the giant piezoelectric effect in the initial poling of PMN-PT

    Article • Physical Review Materials, December 2021, American Physical Society (APS)

    Dr Gareth Nisbet, Dr Ricardo Grau-Crespo

  17. Fast, accurate and non-empirical determination of the lattice thermal conductivities of I-III-VI2 chalcopyrite semiconductors

    Article • September 2021, Cambridge University Press

    Dr Ricardo Grau-Crespo

  18. Fast, accurate and non-empirical determination of the lattice thermal conductivities of I-III-VI2 chalcopyrite semiconductors

    Article • September 2021, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  19. Sulfate and Molybdate Incorporation at the Calcite–Water Interface: Insights from Ab Initio Molecular Dynamics

    Article • ACS Earth and Space Chemistry, July 2021, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  20. Bromate incorporation in calcite and aragonite

    Article • June 2021, Cambridge University Press

    Dr Ricardo Grau-Crespo

  21. Bromate incorporation in calcite and aragonite

    Article • June 2021, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  22. Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study

    Article • The Journal of Physical Chemistry Letters, May 2021, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  23. Sulphur and Molybdenum Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics

    Article • May 2021, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  24. Polaron-Adsorbate Coupling at the TiO2(110)-Carboxylate Interface

    Article • The Journal of Physical Chemistry Letters, April 2021, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  25. Engineering the electronic and optical properties of 2D porphyrin-paddlewheel metal-organic frameworks

    Article • Journal of Physics Energy, March 2021, Institute of Physics Publishing

    Dr Ricardo Grau-Crespo

  26. Optical and Transport Properties of Metal–Oil Nanofluids for Thermal Solar Industry: Experimental Characterization, Performance Assessment, and Molecular Dynamics Insights

    Article • ACS Sustainable Chemistry & Engineering, March 2021, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  27. Linking in situ charge accumulation to electronic structure in doped SrTiO3 reveals design principles for hydrogen-evolving photocatalysts

    Article • Nature Materials, January 2021, Springer Science + Business Media

    Dr Ricardo Grau-Crespo

  28. Tilt and shift polymorphism in molecular perovskites

    Article • Materials Horizons, January 2021, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  29. Understanding the Specific Heat Enhancement in Metal-Containing Nanofluids for Thermal Energy Storage: Experimental and Ab Initio Evidence for a Strong Interfacial Layering Effect

    Article • ACS Applied Energy Materials, August 2020, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  30. Adsorption of Aspartic Acid on Ni{100}: A Combined Experimental and Theoretical Study

    Article • Langmuir, July 2020, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

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

    Article • ACS Applied Materials & Interfaces, January 2020, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  32. Single-site binding of pyrene to poly(ester-imide)s incorporating long spacer-units: prediction of NMR resonance-patterns from a fractal model

    Article • Chemical Science, January 2020, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  33. The closed-edge structure of graphite and the effect of electrostatic charging

    Article • RSC Advances, January 2020, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

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

    Article • Journal of the American Chemical Society, October 2019, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  35. 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

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Paz Vaqueiro, Dr Ricardo Grau-Crespo

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

    Article • Physical Chemistry Chemical Physics, January 2019, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  37. Supramolecular complexation between chain-folding poly(ester-imide)s and polycyclic aromatics: a fractal-based pattern of NMR ring-current shielding

    Article • Polymer Chemistry, January 2019, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  38. Band Structures of Periodic Porphyrin Nanostructures

    Article • The Journal of Physical Chemistry C, September 2018, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

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

    Article • Journal of Physics Condensed Matter, April 2018, Institute of Physics Publishing

    Dr Ricardo Grau-Crespo

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

    Article • The Journal of Physical Chemistry C, March 2018, American Chemical Society (ACS)

    Luca Bignardi, Dr Ricardo Grau-Crespo

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

    Article • Nature Communications, March 2018, Springer Science + Business Media

    Dr Ricardo Grau-Crespo

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

    Article • Chemical Science, January 2018, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

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

    Article • Physical Chemistry Chemical Physics, January 2018, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

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

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, September 2017, International Union of Crystallography

    Dr Ricardo Grau-Crespo

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

    Article • Journal of Materials Chemistry A, January 2017, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

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

    Article • Angewandte Chemie, December 2016, Wiley

    Dr Ricardo Grau-Crespo

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

    Article • Angewandte Chemie, November 2016, Wiley

    Dr Ricardo Grau-Crespo

  48. Electron and phonon transport in shandite-structuredNi3Sn2S2

    Article • October 2016, American Physical Society (APS)

    Dr Paz Vaqueiro, Dr Ricardo Grau-Crespo

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

    Article • Chemistry - A European Journal, June 2016, Wiley

    Dr Ricardo Grau-Crespo

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

    Article • December 2015, MDPI AG

    Dr Ricardo Grau-Crespo

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

    Article • The Journal of Physical Chemistry C, October 2015, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  52. Importance of anisotropic Coulomb interaction inLaMnO3

    Article • Physical Review B, August 2015, American Physical Society (APS)

    Dr Ricardo Grau-Crespo

  53. Interplay of Metal-Atom Ordering, Fermi Level Tuning, and Thermoelectric Properties in Cobalt Shandites Co 3 M 2 S 2 (M = Sn, In)

    Article • Chemistry of Materials, June 2015, American Chemical Society (ACS)

    Dr Paz Vaqueiro, Dr Ricardo Grau-Crespo

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

    Article • Physical Review B, May 2015, American Physical Society (APS)

    Dr David Santos-Carballal, Dr Ricardo Grau-Crespo

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

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

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

    Article • Journal of Materials Chemistry A, January 2015, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

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

    Article • Geochimica et Cosmochimica Acta, October 2014, Elsevier

    Dr Ricardo Grau-Crespo

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

    Article • Physical Chemistry Chemical Physics, January 2014, Royal Society of Chemistry

    Dr David Santos-Carballal, Dr Ricardo Grau-Crespo

  59. General model for explicitly hole-doped superconductor parent compounds: Electronic structure of Ca 2 − x Na x CuO 2 Cl 2 as a case study

    Article • Physical Review B, August 2013, American Physical Society (APS)

    Dr Ricardo Grau-Crespo

  60. A Computational Study of Magnesium Incorporation in the Bulk and Surfaces of Hydroxyapatite

    Article • Langmuir, May 2013, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

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

    Article • The Journal of Physical Chemistry C, March 2013, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

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

    Article • Journal of Solid State Chemistry, February 2013, Elsevier

    Dr Ricardo Grau-Crespo, Dr A. Rabdel Ruiz-Salvador

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

    Article • Journal of Materials Chemistry A, January 2013, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo, Dr Scott M Woodley

  64. Density functional theory study of rutile VO2 surfaces

    Article • The Journal of Chemical Physics, October 2012, American Institute of Physics

    Dr Ricardo Grau-Crespo

  65. Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO 2 phases is not correct

    Article • Physical Review B, August 2012, American Physical Society (APS)

    Dr Ricardo Grau-Crespo

  66. Introducing k-point parallelism into VASP

    Article • Computer Physics Communications, August 2012, Elsevier

    Dr Ricardo Grau-Crespo, Dr Scott M Woodley

  67. Cation distribution and mixing thermodynamics in Fe/Ni thiospinels

    Article • Geochimica et Cosmochimica Acta, July 2012, Elsevier

    Dr Ricardo Grau-Crespo

  68. Mg/Ca Partitioning Between Aqueous Solution and Aragonite Mineral: A Molecular Dynamics Study

    Article • Chemistry - A European Journal, June 2012, Wiley

    Dr Ricardo Grau-Crespo, Dr A. Rabdel Ruiz-Salvador

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

    Article • ACS Catalysis, April 2012, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo, Dr Devis DI TOMMASO

  70. Molecular Simulation of Wetting Transitions on Novel Materials

    Article • March 2012, Taylor & Francis

    Dr Ricardo Grau-Crespo

  71. Band gap control via tuning of inversion degree in CdIn2S4 spinel

    Article • Applied Physics Letters, March 2012, American Institute of Physics

    Dr Ricardo Grau-Crespo, Yohanna Seminovski

  72. Mixing Thermodynamics of the Calcite-Structured (Mn,Ca)CO3 Solid Solution: A Computer Simulation Study

    Article • The Journal of Physical Chemistry B, November 2011, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

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

    Article • Journal of Physics Condensed Matter, August 2011, Institute of Physics Publishing

    Dr Ricardo Grau-Crespo

  74. Phase separation and surface segregation in ceria-zirconia solid solutions

    Article • Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences, February 2011, Royal Society Publishing

    Dr Ricardo Grau-Crespo

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

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  76. Dopant-vacancy binding effects in Li-doped magnesium hydride

    Article • Physical Review B, October 2010, American Physical Society (APS)

    Dr Ricardo Grau-Crespo

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

    Article • The Journal of Physical Chemistry C, August 2010, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

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

    Article • Journal of Physics Condensed Matter, June 2010, Institute of Physics Publishing

    Dr Ricardo Grau-Crespo

  79. Thermochemistry of strontium incorporation in aragonite from atomistic simulations

    Article • Geochimica et Cosmochimica Acta, February 2010, Elsevier

    Dr Ricardo Grau-Crespo, Dr A. Rabdel Ruiz-Salvador

  80. Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb 3 Pt 4

    Article • EPL (Europhysics Letters), December 2009, Institute of Physics Publishing

    Dr Ricardo Grau-Crespo

  81. Thermodynamics of hydrogen vacancies inMgH2from first-principles...

    Article • Physical Review B, November 2009, American Physical Society (APS)

    Dr Ricardo Grau-Crespo

  82. On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)

    Article • The Journal of Chemical Physics, September 2009, American Institute of Physics

    Dr Ricardo Grau-Crespo, Professor Konstantin M. Neyman

  83. Electronic and magnetic structure ofFe3S4

    Article • Physical Review B, May 2009, American Physical Society (APS)

    Dr Ricardo Grau-Crespo

  84. Charge transfer between ceria surfaces and gold atoms

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo, Javier Fdez Sanz

  85. Redox properties of gold-substituted zirconia surfaces

    Article • Journal of Materials Chemistry, January 2009, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  86. A theoretical investigation of α-Fe2O3–Cr2O3solid solutions

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

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

    Article • The Journal of Physical Chemistry C, June 2008, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

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

    Article • The Journal of Physical Chemistry C, June 2008, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

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

    Article • The Journal of Physical Chemistry C, June 2007, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  90. Symmetry-adapted configurational modelling of fractional site occupancy in solids

    Article • Journal of Physics Condensed Matter, May 2007, Institute of Physics Publishing

    Dr Ricardo Grau-Crespo

  91. A computer modeling study of redox processes on the FeSbO4 (100) surface

    Article • Journal of Catalysis, May 2007, Elsevier

    Dr Ricardo Grau-Crespo

  92. Electronic structure and magnetic coupling in Fe Sb O 4 : A DFT study using hybrid functionals and GGA + U methods

    Article • Physical Review B, January 2006, American Physical Society (APS)

    Dr Ricardo Grau-Crespo

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

    Article • Journal of Materials Chemistry, January 2006, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

  94. 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

    Article • Molecular Simulation, April 2005, Taylor & Francis

    Dr Ricardo Grau-Crespo

  95. Distribution of Cations in FeSbO4: A Computer Modeling Study

    Article • Chemistry of Materials, April 2004, American Chemical Society (ACS)

    Dr Ricardo Grau-Crespo

  96. Cation distribution and magnetic ordering in FeSbO4

    Article • Journal of Materials Chemistry, January 2003, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

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

    Article • Chemical Communications, January 2002, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo, Dr A. Rabdel Ruiz-Salvador

  98. 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) f...

    Article • Physical Chemistry Chemical Physics, January 2002, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo

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

    Article • Physical Chemistry Chemical Physics, January 2000, Royal Society of Chemistry

    Dr Ricardo Grau-Crespo, Dr A. Rabdel Ruiz-Salvador