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Ricardo Grau-Crespo - Publications

Affiliations: 
University of Reading, Earley, England, United Kingdom 
Area:
Computational chemistry, computational materials science, molecular modelling
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77 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Posligua V, Plata JJ, Márquez AM, Sanz JF, Grau-Crespo R. Theoretical Investigation of the Lattice Thermal Conductivities of II-IV-V Pnictide Semiconductors. Acs Applied Electronic Materials. 6: 2951-2959. PMID 38828038 DOI: 10.1021/acsaelm.3c01242  0.772
2022 Gousseva E, Midgley SD, Seymour JM, Seidel R, Grau-Crespo R, Lovelock KRJ. Understanding X-ray Photoelectron Spectra of Ionic Liquids: Experiments and Simulations of 1-Butyl-3-methylimidazolium Thiocyanate. The Journal of Physical Chemistry. B. PMID 36455069 DOI: 10.1021/acs.jpcb.2c06372  0.615
2021 Burger S, Grover S, Butler KT, Boström HLB, Grau-Crespo R, Kieslich G. Tilt and shift polymorphism in molecular perovskites. Materials Horizons. 8: 2444-2450. PMID 34870297 DOI: 10.1039/d1mh00578b  0.766
2021 Midgley SD, Di Tommaso D, Fleitmann D, Grau-Crespo R. Sulfate and Molybdate Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics. Acs Earth & Space Chemistry. 5: 2066-2073. PMID 34476320 DOI: 10.1021/acsearthspacechem.1c00131  0.63
2021 Midgley SD, Hamad S, Butler KT, Grau-Crespo R. Bandgap Engineering in the Configurational Space of Solid Solutions via Machine Learning: (Mg,Zn)O Case Study. The Journal of Physical Chemistry Letters. 12: 5163-5168. PMID 34032426 DOI: 10.1021/acs.jpclett.1c01031  0.597
2021 Tanner AJ, Wen B, Ontaneda J, Zhang Y, Grau-Crespo R, Fielding HH, Selloni A, Thornton G. Polaron-Adsorbate Coupling at the TiO(110)-Carboxylate Interface. The Journal of Physical Chemistry Letters. 3571-3576. PMID 33819053 DOI: 10.1021/acs.jpclett.1c00678  0.784
2020 Posligua V, Bustamante J, Zambrano CH, Harris PJF, Grau-Crespo R. The closed-edge structure of graphite and the effect of electrostatic charging. Rsc Advances. 10: 7994-8001. PMID 35492145 DOI: 10.1039/c9ra09913a  0.77
2020 Knappert M, Jin T, Midgley SD, Wu G, Scherman OA, Grau-Crespo R, Colquhoun HM. Single-site binding of pyrene to poly(ester-imide)s incorporating long spacer-units: prediction of NMR resonance-patterns from a fractal model. Chemical Science. 11: 12165-12177. PMID 34123224 DOI: 10.1039/d0sc03730c  0.569
2020 Quevedo W, Ontaneda J, Large A, Seymour JM, Bennett RA, Grau-Crespo R, Held G. Adsorption of Aspartic Acid on Ni{100}: A Combined Experimental and Theoretical Study. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32706259 DOI: 10.1021/Acs.Langmuir.0C01175  0.795
2020 Martínez-Merino P, Midgley S, Martín EI, Estellé P, Alcántara R, Sánchez-Coronilla A, Grau-Crespo R, Navas J. Novel WS2-based nanofluids for concentrating solar power: performance characterization and molecular-level insights. Acs Applied Materials & Interfaces. PMID 31942792 DOI: 10.1021/Acsami.9B18868  0.628
2020 Posligua V, Bustamante J, Zambrano CH, Harris PJF, Grau-Crespo R. The closed-edge structure of graphite and the effect of electrostatic charging Rsc Advances. 10: 7994-8001. DOI: 10.1039/C9Ra09913A  0.769
2020 Midgley SD, Taylor JO, Fleitmann D, Grau-Crespo R. Molybdenum and sulfur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: a computational investigation Chemical Geology. 553: 119796. DOI: 10.1016/J.Chemgeo.2020.119796  0.654
2019 Moran RF, McKay D, Tornstrom PC, Aziz A, Fernandes A, Grau-Crespo R, Ashbrook SE. Ensemble-Based Modelling of the NMR Spectra of Solid Solutions: Cation Disorder in Y(Sn,Ti)O. Journal of the American Chemical Society. PMID 31591883 DOI: 10.1021/Jacs.9B09036  0.63
2019 Mangelis P, Aziz A, da Silva I, Grau-Crespo R, Vaqueiro P, Powell AV. Understanding the origin of disorder in kesterite-type chalcogenides AZnBQ (A = Cu, Ag; B = Sn, Ge; Q = S, Se): the influence of inter-layer interactions. Physical Chemistry Chemical Physics : Pccp. PMID 31451820 DOI: 10.1039/C9Cp03630J  0.637
2019 Ontaneda J, Viñes F, Illas F, Grau-Crespo R. Double-well potential energy surface in the interaction between h-BN and Ni(111). Physical Chemistry Chemical Physics : Pccp. PMID 30912534 DOI: 10.1039/C8Cp07880G  0.78
2019 Mellan TA, Aziz A, Xia Y, Grau-Crespo R, Duff AI. Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC Physical Review B. 99. DOI: 10.1103/PhysRevB.99.094310  0.738
2019 Mellan TA, Wang H, Schwingenschlögl U, Grau-Crespo R. Origin of the transition entropy in vanadium dioxide Physical Review B. 99. DOI: 10.1103/Physrevb.99.064113  0.702
2019 Knappert M, Jin T, Midgley SD, Wu G, Scherman OA, Grau-Crespo R, Colquhoun HM. Supramolecular complexation between chain-folding poly(ester-imide)s and polycyclic aromatics: a fractal-based pattern of NMR ring-current shielding Polymer Chemistry. 10: 6641-6650. DOI: 10.1039/C9Py01460H  0.585
2018 Arce-Molina J, Grau-Crespo R, Lewis DW, Ruiz-Salvador AR. Screening heteroatom distributions in zeotype materials using an effective Hamiltonian approach: the case of aluminogermanate PKU-9. Physical Chemistry Chemical Physics : Pccp. PMID 29932198 DOI: 10.1039/C8Cp01369A  0.674
2018 Ontaneda J, Singh A, Waghmare UV, Grau-Crespo R. Origin of the monolayer Raman signature in hexagonal boron nitride: a first-principles analysis. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 29561736 DOI: 10.1088/1361-648X/Aab883  0.778
2018 Genovese C, Schuster ME, Gibson EK, Gianolio D, Posligua V, Grau-Crespo R, Cibin G, Wells PP, Garai D, Solokha V, Krick Calderon S, Velasco-Velez JJ, Ampelli C, Perathoner S, Held G, et al. Operando spectroscopy study of the carbon dioxide electro-reduction by iron species on nitrogen-doped carbon. Nature Communications. 9: 935. PMID 29507285 DOI: 10.1038/S41467-018-03138-7  0.763
2018 Posligua V, Aziz A, Haver R, Peeks MD, Anderson HL, Grau-Crespo R. Band Structures of Periodic Porphyrin Nanostructures The Journal of Physical Chemistry C. 122: 23790-23798. DOI: 10.1021/Acs.Jpcc.8B08131  0.764
2018 Tsaousis P, Ontaneda J, Bignardi L, Bennett RA, Grau-Crespo R, Held G. Combined Experimental and Theoretical Study of Methyl Acetoacetate Adsorption on Ni{100} The Journal of Physical Chemistry C. 122: 6186-6194. DOI: 10.1021/Acs.Jpcc.8B00204  0.788
2017 González-López J, Cockcroft JK, Fernández-González Á, Jimenez A, Grau-Crespo R. Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation. Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials. 73: 868-873. PMID 28980991 DOI: 10.1107/S2052520617007983  0.364
2017 Aziz A, Ruiz-Salvador AR, Hernández NC, Calero S, Hamad S, Grau-Crespo R. Porphyrin-based metal-organic frameworks for solar fuel synthesis photocatalysis: band gap tuning via iron substitutions Journal of Materials Chemistry A. 5: 11894-11904. DOI: 10.1039/C7Ta01278K  0.747
2017 Licea YE, Grau-Crespo R, Palacio LA, Faro AC. Unsupported trimetallic Ni(Co)-Mo-W sulphide catalysts prepared from mixed oxides: Characterisation and catalytic tests for simultaneous tetralin HDA and dibenzothiophene HDS reactions Catalysis Today. 292: 84-96. DOI: 10.1016/J.Cattod.2016.11.031  0.304
2016 Grau-Crespo R, Aziz A, Collins AW, Crespo-Otero R, Hernández NC, Rodriguez-Albelo LM, Ruiz-Salvador AR, Calero S, Hamad S. Modelling a Linker Mix-and-Match Approach for Controlling the Optical Excitation Gaps and Band Alignment of Zeolitic Imidazolate Frameworks. Angewandte Chemie (International Ed. in English). PMID 27862763 DOI: 10.1002/Anie.201609439  0.766
2016 Gutiérrez-Sevillano JJ, Calero S, Hamad S, Grau-Crespo R, Rey F, Valencia S, Palomino M, Balestra SR, Ruiz-Salvador AR. Critical Role of Dynamic Flexibility in Ge-Containing Zeolites: Impact on Diffusion. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27305363 DOI: 10.1002/Chem.201600983  0.644
2016 Hussain H, Torrelles X, Cabailh G, Rajput P, Lindsay R, Bikondoa O, Tillotson M, Grau-Crespo R, Zegenhagen J, Thornton G. Quantitative Structure of an Acetate Dye Molecule Analogue at the TiO2-Acetic Acid Interface. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 120: 7586-7590. PMID 27110318 DOI: 10.1021/Acs.Jpcc.6B00186  0.363
2016 Aziz A, Mangelis P, Vaqueiro P, Powell AV, Grau-Crespo R. Electron and phonon transport in shandite-structuredNi3Sn2S2 Physical Review B. 94. DOI: 10.1103/Physrevb.94.165131  0.648
2016 Ontaneda J, Nicklin REJ, Cornish A, Roldan A, Grau-Crespo R, Held G. Adsorption of Methyl Acetoacetate at Ni{111}: Experiment and Theory The Journal of Physical Chemistry C. 120: 27490-27499. DOI: 10.1021/Acs.Jpcc.6B10023  0.781
2015 Shirodkar SN, Waghmare UV, Fisher TS, Grau-Crespo R. Engineering the electronic bandgaps and band edge positions in carbon-substituted 2D boron nitride: a first-principles investigation. Physical Chemistry Chemical Physics : Pccp. 17: 13547-52. PMID 25940395 DOI: 10.1039/C5Cp01680K  0.372
2015 Grau-Crespo R, Hamad S. The symmetry-adapted configurational ensemble approach to the computer simulation of site-disordered solids Arxiv: Materials Science. 1. DOI: 10.3390/Mol2Net-1-C002  0.354
2015 Mellan TA, Corà F, Grau-Crespo R, Ismail-Beigi S. Importance of anisotropic Coulomb interaction in LaMnO3 Physical Review B - Condensed Matter and Materials Physics. 92. DOI: 10.1103/Physrevb.92.085151  0.721
2015 Santos-Carballal D, Roldan A, Grau-Crespo R, De Leeuw NH. First-principles study of the inversion thermodynamics and electronic structure of FeM2X4 (thio)spinels (M=Cr, Mn, Co, Ni; X= O, S) Physical Review B - Condensed Matter and Materials Physics. 91. DOI: 10.1103/Physrevb.91.195106  0.727
2015 Hamad S, Hernandez NC, Aziz A, Ruiz-Salvador AR, Calero S, Grau-Crespo R. Electronic structure of porphyrin-based metal-organic frameworks and their suitability for solar fuel production photocatalysis Journal of Materials Chemistry A. 3: 23458-23465. DOI: 10.1039/C5Ta06982C  0.778
2015 Ontaneda J, Bennett RA, Grau-Crespo R. Electronic Structure of Pd Multilayers on Re(0001): The Role of Charge Transfer Journal of Physical Chemistry C. 119: 23436-23444. DOI: 10.1021/Acs.Jpcc.5B06070  0.786
2015 Corps J, Vaqueiro P, Aziz A, Grau-Crespo R, Kockelmann W, Jumas JC, Powell AV. Interplay of Metal-Atom Ordering, Fermi Level Tuning, and Thermoelectric Properties in Cobalt Shandites Co3M2S2 (M = Sn, In) Chemistry of Materials. 27: 3946-3956. DOI: 10.1021/Acs.Chemmater.5B00801  0.658
2015 Tillotson MJ, Brett PM, Bennett RA, Grau-Crespo R. Adsorption of organic molecules at the TiO2(110) surface: The effect of van der Waals interactions Surface Science. 632: 142-153. DOI: 10.1016/J.Susc.2014.09.017  0.38
2014 Santos-Carballal D, Roldan A, Grau-Crespo R, de Leeuw NH. A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe₃O₄. Physical Chemistry Chemical Physics : Pccp. 16: 21082-97. PMID 24874778 DOI: 10.1039/C4Cp00529E  0.762
2014 González-López J, Ruiz-Hernández SE, Fernández-González Á, Jiménez A, de Leeuw NH, Grau-Crespo R. Cobalt incorporation in calcite: Thermochemistry of (Ca, Co)CO3 solid solutions from density functional theory simulations Geochimica Et Cosmochimica Acta. 142: 205-216. DOI: 10.1016/J.Gca.2014.07.026  0.348
2014 Wang H, Mellan TA, Grau-Crespo R, Schwingenschlögl U. Spin polarization, orbital occupation and band gap opening in vanadium dioxide: The effect of screened Hartree-Fock exchange Chemical Physics Letters. 608: 126-129. DOI: 10.1016/J.Cplett.2014.05.070  0.7
2013 Almora-Barrios N, Grau-Crespo R, de Leeuw NH. A computational study of magnesium incorporation in the bulk and surfaces of hydroxyapatite. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 5851-6. PMID 23586810 DOI: 10.1021/La400422D  0.558
2013 Mellan TA, Maenetja KP, Ngoepe PE, Woodley SM, Catlow CRA, Grau-Crespo R. Lithium and oxygen adsorption at the β-MnO2 (110) surface Journal of Materials Chemistry A. 1: 14879-14887. DOI: 10.1039/C3Ta13559D  0.711
2013 Azuma K, Dover C, Grinter DC, Grau-Crespo R, Almora-Barrios N, Thornton G, Oda T, Tanaka S. Scanning tunneling microscopy and molecular dynamics study of the Li 2TiO3(001) surface Journal of Physical Chemistry C. 117: 5126-5131. DOI: 10.1021/Jp3119549  0.365
2013 Ruiz-Salvador AR, Grau-Crespo R, Gray AE, Lewis DW. Aluminium distribution in ZSM-5 revisited: The role of Al-Al interactions Journal of Solid State Chemistry. 198: 330-336. DOI: 10.1016/J.Jssc.2012.10.022  0.652
2012 Mellan TA, Grau-Crespo R. Density functional theory study of rutile VO2 surfaces. The Journal of Chemical Physics. 137: 154706. PMID 23083183 DOI: 10.1063/1.4758319  0.714
2012 Ruiz-Hernandez SE, Grau-Crespo R, Almora-Barrios N, Wolthers M, Ruiz-Salvador AR, Fernandez N, de Leeuw NH. Mg/Ca partitioning between aqueous solution and aragonite mineral: a molecular dynamics study. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 9828-33. PMID 22744724 DOI: 10.1002/chem.201200966  0.703
2012 Grau-Crespo R, Wang H, Schwingenschlögl U. Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO 2 phases is not correct Physical Review B - Condensed Matter and Materials Physics. 86. DOI: 10.1103/Physrevb.86.081101  0.301
2012 Seminovski Y, Palacios P, Wahnn P, Grau-Crespo R. Band gap control via tuning of inversion degree in CdIn 2S 4 spinel Applied Physics Letters. 100. DOI: 10.1063/1.3692780  0.369
2012 Kilmartin J, Sarip R, Grau-Crespo R, Di Tommaso D, Hogarth G, Prestipino C, Sankar G. Following the creation of active gold nanocatalysts from phosphine-stabilized molecular clusters Acs Catalysis. 2: 957-963. DOI: 10.1021/Cs2006263  0.309
2012 Haider S, Grau-Crespo R, Devey AJ, De Leeuw NH. Cation distribution and mixing thermodynamics in Fe/Ni thiospinels Geochimica Et Cosmochimica Acta. 88: 275-282. DOI: 10.1016/J.Gca.2012.04.007  0.362
2012 Maniopoulou A, Davidson ERM, Grau-Crespo R, Walsh A, Bush IJ, Catlow CRA, Woodley SM. Introducing k-point parallelism into VASP Computer Physics Communications. 183: 1696-1701. DOI: 10.1016/J.Cpc.2012.03.009  0.35
2011 Wang Q, Grau-Crespo R, de Leeuw NH. Mixing thermodynamics of the calcite-structured (Mn,Ca)CO3 solid solution: a computer simulation study. The Journal of Physical Chemistry. B. 115: 13854-61. PMID 22011346 DOI: 10.1021/Jp200378Q  0.561
2011 Grau-Crespo R, Schwingenschlögl U. The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO2. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 23: 334216. PMID 21813944 DOI: 10.1088/0953-8984/23/33/334216  0.315
2011 Grau-Crespo R, De Leeuw NH, Hamad S, Waghmare UV. Phase separation and surface segregation in ceria-zirconia solid solutions Proceedings of the Royal Society a: Mathematical, Physical and Engineering Sciences. 467: 1925-1938. DOI: 10.1098/Rspa.2010.0512  0.379
2010 Grau-Crespo R, Al-Baitai AY, Saadoune I, De Leeuw NH. Vacancy ordering and electronic structure of γ-Fe₂O₃ (maghemite): a theoretical investigation. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 22: 255401. PMID 21393797 DOI: 10.1088/0953-8984/22/25/255401  0.599
2010 Smith KC, Fisher TS, Waghmare UV, Grau-Crespo R. Dopant-vacancy binding effects in Li-doped magnesium hydride Physical Review B - Condensed Matter and Materials Physics. 82. DOI: 10.1103/Physrevb.82.134109  0.328
2010 Chauke HR, Murovhi P, Ngoepe PE, De Leeuw NH, Grau-Crespo R. Electronic structure and redox properties of the ti-doped zirconia (111) surface Journal of Physical Chemistry C. 114: 15403-15409. DOI: 10.1021/Jp103181Q  0.414
2010 Ruiz-Hernandez SE, Grau-Crespo R, Ruiz-Salvador AR, De Leeuw NH. Thermochemistry of strontium incorporation in aragonite from atomistic simulations Geochimica Et Cosmochimica Acta. 74: 1320-1328. DOI: 10.1016/J.Gca.2009.10.049  0.683
2009 Branda MM, Castellani NJ, Grau-Crespo R, de Leeuw NH, Hernandez NC, Sanz JF, Neyman KM, Illas F. On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111). The Journal of Chemical Physics. 131: 094702. PMID 19739864 DOI: 10.1063/1.3216102  0.596
2009 Hernández NC, Grau-Crespo R, de Leeuw NH, Sanz JF. Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigation. Physical Chemistry Chemical Physics : Pccp. 11: 5246-52. PMID 19551191 DOI: 10.1039/B820373C  0.585
2009 Benny S, Grau-Crespo R, de Leeuw NH. A theoretical investigation of alpha-Fe2O3-Cr2O3 solid solutions. Physical Chemistry Chemical Physics : Pccp. 11: 808-15. PMID 19290327 DOI: 10.1039/B815907F  0.567
2009 Schwingenschlögl U, Gomez JA, Grau-Crespo R. Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb3Pt4 Epl. 88. DOI: 10.1209/0295-5075/88/67001  0.314
2009 Grau-Crespo R, Smith KC, Fisher TS, De Leeuw NH, Waghmare UV. Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics Physical Review B - Condensed Matter and Materials Physics. 80. DOI: 10.1103/Physrevb.80.174117  0.304
2009 Grau-Crespo R, Hernández NC, Sanz JF, De Leeuw NH. Redox properties of gold-substituted zirconia surfaces Journal of Materials Chemistry. 19: 710-717. DOI: 10.1039/B812245H  0.359
2008 Devey AJ, Grau-Crespo R, De Leeuw NH. Combined density functional theory and interatomic potential study of the bulk and surface structures and properties of the iron sulfide mackinawite (FeS) Journal of Physical Chemistry C. 112: 10960-10967. DOI: 10.1021/Jp8001959  0.372
2007 Grau-Crespo R, Hamad S, Catlow CRA, De Leeuw NH. Symmetry-adapted configurational modelling of fractional site occupancy in solids Journal of Physics Condensed Matter. 19. DOI: 10.1088/0953-8984/19/25/256201  0.304
2007 Grau-Crespo R, Catlow CRA, de Leeuw NH. A computer modeling study of redox processes on the FeSbO4 (100) surface Journal of Catalysis. 248: 77-88. DOI: 10.1016/J.Jcat.2007.02.015  0.365
2006 Grau-Crespo R, Corà F, Sokol AA, De Leeuw NH, Catlow CRA. Electronic structure and magnetic coupling in FeSb O4: A DFT study using hybrid functionals and GGA+U methods Physical Review B - Condensed Matter and Materials Physics. 73. DOI: 10.1103/Physrevb.73.035116  0.372
2006 Grau-Crespo R, Moreira IDPR, Illas F, De Leeuw NH, Catlow CRA. The effect of cation coordination on the properties of oxygen vacancies in FeSbO4 Journal of Materials Chemistry. 16: 1943-1949. DOI: 10.1039/B518219K  0.31
2005 Du Z, De Leeuw NH, Grau-Crespo R, Wilson PB, Brodholt JP, Calleja M, Dove MT. 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 Molecular Simulation. 31: 339-347. DOI: 10.1080/08927020500067013  0.335
2004 Grau-Crespo R, De Leeuw NH, Catlow CRA. Distribution of cations in FeSbO4: A computer modeling study Chemistry of Materials. 16: 1954-1960. DOI: 10.1021/Cm035271Y  0.339
2003 Grau-Crespo R, De Leeuw NH, Catlow CRA. Cation distribution and magnetic ordering in FeSbO4 Journal of Materials Chemistry. 13: 2848-2850. DOI: 10.1039/B309796J  0.303
2002 Grau-Crespo R, Acuay E, Rabdel Ruiz-Salvador A. A free energy minimisation study of the monoclinic-orthorhombic transition in MFI zeolite Chemical Communications. 8: 2544-2545. DOI: 10.1039/B208064H  0.306
2002 Grau-Crespo R, López-Cordero R. Comment on "Ab initio study of MoS2 and 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 MoS2 and hydrogen adsorbed on the (101̄0) face of MoS2" by V. Alexiev, R. Prins and Th. Weber, Phys. Chem. Chem. Phys., 2001, 3, 5326 Physical Chemistry Chemical Physics. 4: 4078-4079. DOI: 10.1039/B201528P  0.302
2000 Grau-Crespo R, Peralta AG, Ruiz-Salvador AR, Gómez A, López-Cordero R. A computer simulation study of distribution, structure and acid strength of active sites in H-ZSM-5 catalyst Physical Chemistry Chemical Physics. 2: 5716-5722. DOI: 10.1039/B006490O  0.686
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