Ricardo Grau-Crespo: search on Z-Library

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1

Origin of the transition entropy in vanadium dioxide

Mellan, Thomas A., Wang, Hao, Schwingenschlögl, Udo, Grau-Crespo, Ricardo

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 1.85 MB

english, 2019

2

Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC

Mellan, Thomas A., Aziz, Alex, Xia, Yi, Grau-Crespo, Ricardo, Duff, Andrew I.

Journal:

Physical Review B

Year:

2019

File:

PDF, 2.24 MB

2019

3

Electron and phonon interactions and transport in the ultrahigh-temperature ceramic ZrC

Mellan, Thomas A., Aziz, Alex, Xia, Yi, Grau-Crespo, Ricardo, Duff, Andrew I.

Journal:

Physical Review B

Year:

2019

Language:

english

File:

PDF, 2.24 MB

english, 2019

4

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

Kilmartin, John, Sarip, Rozie, Grau-Crespo, Ricardo, Di Tommaso, Devis, Hogarth, Graeme, Prestipino, Carmelo, Sankar, Gopinathan

Journal:

Year:

2012

Language:

english

File:

PDF, 2.95 MB

english, 2012

5

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

Sergio E. Ruiz-Hernandez, Dr. Ricardo Grau-Crespo, Dr. Neyvis Almora-Barrios, Dr. Mariëtte Wolthers, Dr. A. Rabdel Ruiz-Salvador, Prof. Nestor Fernandez, Prof. Nora H. de Leeuw

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

6

Introducing k-point parallelism into VASP

Asimina Maniopoulou, Erlend R.M. Davidson, Ricardo Grau-Crespo, Aron Walsh, Ian J. Bush, C. Richard A. Catlow, Scott M. Woodley

Journal:

Computer Physics Communications

Year:

2012

Language:

english

File:

PDF, 319 KB

english, 2012

7

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

Ricardo Grau-Crespo, C. Richard A. Catlow, Nora H. de Leeuw

Journal:

Journal of Catalysis

Year:

2007

Language:

english

File:

PDF, 1.57 MB

english, 2007

8

Why the Heyd-Scuseria-Ernzerhof hybrid functional description of VO_{2} phases is not correct

Grau-Crespo, Ricardo, Wang, Hao, Schwingenschlögl, Udo

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 214 KB

english, 2012

9

Thermochemistry of strontium incorporation in aragonite from atomistic simulations

Sergio E. Ruiz-Hernandez, Ricardo Grau-Crespo, A. Rabdel Ruiz-Salvador, Nora H. De Leeuw

Journal:

Geochimica et Cosmochimica Acta

Year:

2010

Language:

english

File:

PDF, 406 KB

english, 2010

10

Cation distribution and mixing thermodynamics in Fe/Ni thiospinels

Saima Haider, Ricardo Grau-Crespo, Antony J. Devey, Nora H. de Leeuw

Journal:

Geochimica et Cosmochimica Acta

Year:

2012

Language:

english

File:

PDF, 484 KB

english, 2012

11

Band gap control via tuning of inversion degree in CdIn2S4 spinel

Seminovski, Yohanna, Palacios, Pablo, Wahnon, Perla, Grau-Crespo, Ricardo

Journal:

Applied Physics Letters

Year:

2012

Language:

english

File:

PDF, 628 KB

english, 2012

12

Dopant-vacancy binding effects in Li-doped magnesium hydride

Smith, Kyle C., Fisher, Timothy S., Waghmare, Umesh V., Grau-Crespo, Ricardo

Journal:

Physical Review B

Year:

2010

Language:

english

File:

PDF, 166 KB

english, 2010

13

Vacancy ordering and electronic structure of γ - Fe 2 O 3 (maghemite): a theoretical investigation

Grau-Crespo, Ricardo, Al-Baitai, Asmaa Y, Saadoune, Iman, De Leeuw, Nora H

Journal:

Journal of Physics Condensed Matter

Year:

2010

Language:

english

File:

PDF, 574 KB

english, 2010

14

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

Habgood, Matthew, Grau-Crespo, Ricardo, Price, Sarah L.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.10 MB

english, 2011

15

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

Almora-Barrios, Neyvis, Grau-Crespo, Ricardo, Leeuw, Nora H. de

Journal:

Year:

2013

Language:

english

File:

PDF, 1.67 MB

english, 2013

16

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

Grau-Crespo, Ricardo, Acuay, Enrique, Ruiz-Salvador, A. Rabdel

Journal:

Chemical Communications

Year:

2002

Language:

english

File:

PDF, 96 KB

english, 2002

17

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

Ruiz-Salvador, A. Rabdel, Grau-Crespo, Ricardo, Gray, Aileen E., Lewis, Dewi W.

Journal:

Journal of Solid State Chemistry

Year:

2013

Language:

english

File:

PDF, 635 KB

english, 2013

18

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

Branda, María Marta, Castellani, Norberto J., Grau-Crespo, Ricardo, de Leeuw, Nora H., Hernandez, Norge C., Sanz, Javier F., Neyman, Konstantin M., Illas, Francesc

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 596 KB

english, 2009

19

The interplay between dopants and oxygen vacancies in the magnetism of V-doped TiO 2

Grau-Crespo, Ricardo, Schwingenschlögl, Udo

Journal:

Journal of Physics Condensed Matter

Year:

2011

Language:

english

File:

PDF, 313 KB

english, 2011

20

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

Wang, Hao, Mellan, Thomas A., Grau-Crespo, Ricardo, Schwingenschlögl, Udo

Journal:

Chemical Physics Letters

Year:

2014

Language:

english

File:

PDF, 519 KB

english, 2014

21

Mixing Thermodynamics of the Calcite-Structured (Mn,Ca)CO 3 Solid Solution: A Computer Simulation Study

Wang, Qi, Grau-Crespo, Ricardo, de Leeuw, Nora H.

Journal:

Journal of Physical Chemistry B

Year:

2011

Language:

english

File:

PDF, 2.40 MB

english, 2011

22

Cobalt incorporation in calcite: Thermochemistry of (Ca,Co)CO3 solid solutions from density functional theory simulations

González-López, Jorge, Ruiz-Hernández, Sergio E., Fernández-González, Ángeles, Jiménez, Amalia, de Leeuw, Nora H., Grau-Crespo, Ricardo

Journal:

Geochimica et Cosmochimica Acta

Year:

2014

Language:

english

File:

PDF, 1.05 MB

english, 2014

23

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

Chauke, Hasani R., Murovhi, Phathutshedzo, Ngoepe, Phuti E., de Leeuw, Nora H., Grau-Crespo, Ricardo

Journal:

The Journal of Physical Chemistry C

Year:

2010

Language:

english

File:

PDF, 1.90 MB

english, 2010

24

Distribution of Cations in FeSbO 4 : A Computer Modeling Study

Grau-Crespo, Ricardo, de Leeuw, Nora H., Catlow, C. Richard A.

Journal:

Chemistry of Materials

Year:

2004

Language:

english

File:

PDF, 104 KB

english, 2004

25

Scanning Tunneling Microscopy and Molecular Dynamics Study of the Li 2 TiO 3 (001) Surface

Azuma, Kisaburo, Dover, Coinneach, Grinter, David C., Grau-Crespo, Ricardo, Almora-Barrios, Neyvis, Thornton, Geoff, Oda, Takuji, Tanaka, Satoru

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 4.95 MB

english, 2013

26

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

Hernández, Norge C., Grau-Crespo, Ricardo, de Leeuw, Nora H., Sanz, Javier Fdez.

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.03 MB

english, 2009

27

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

Mellan, Thomas A., Maenetja, Khomotso P., Ngoepe, Phuti E., Woodley, Scott M., Catlow, C. Richard A., Grau-Crespo, Ricardo

Journal:

Journal of Materials Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.29 MB

english, 2013

28

Adsorption of organic molecules at the TiO2(110) surface: The effect of van der Waals interactions

Tillotson, Marcus J., Brett, Peter M., Bennett, Roger A., Grau-Crespo, Ricardo

Journal:

Surface Science

Year:

2015

Language:

english

File:

PDF, 2.40 MB

english, 2015

29

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

Grau-Crespo, Ricardo, Moreira, Ib?rio de P. R., Illas, Francesc, de Leeuw, Nora H., Catlow, C. Richard A.

Journal:

Journal of Materials Chemistry

Year:

2006

Language:

english

File:

PDF, 377 KB

english, 2006

30

Cation distribution and magnetic ordering in FeSbO4

Grau-Crespo, Ricardo, de Leeuw, Nora H., Catlow, C. Richard A.

Journal:

Journal of Materials Chemistry

Year:

2003

Language:

english

File:

PDF, 73 KB

english, 2003

31

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

Grau-Crespo, Ricardo, Peralta, Alejandro G., Rabdel Ruiz-Salvador, A., Gómez, Ariel, López-Cordero, Rafael

Journal:

Physical Chemistry Chemical Physics

Year:

2000

Language:

english

File:

PDF, 234 KB

english, 2000

32

A DFT study of the structures, stabilities and redox behaviour of the major surfaces of magnetite Fe 3 O 4

Santos-Carballal, David, Roldan, Alberto, Grau-Crespo, Ricardo, de Leeuw, Nora H.

Journal:

Physical Chemistry Chemical Physics

Year:

2014

Language:

english

File:

PDF, 6.69 MB

english, 2014

33

Comment on ???Ab initio study of MoS2 and Li adsorbed on the (101??0) 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 (101??0) face of MoS2??? by V. Alexiev, R. Prins and Th. Weber, Phys. Chem. Chem. Phys., 2001, 3, 5326

Grau-Crespo, Ricardo, L??pez-Cordero, Rafael

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 98 KB

english, 2002

34

methods

Grau-Crespo, Ricardo, Corà, Furio, Sokol, Alexey A., de Leeuw, Nora H., Catlow, C. Richard A.

Journal:

Physical Review B

Year:

2006

Language:

english

File:

PDF, 227 KB

english, 2006

35

as a case study

Rivero, Pablo, de P. R.Moreira, Ibério, Grau-Crespo, Ricardo, Datta, Sambhu N., Illas, Francesc

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 2.36 MB

english, 2013

36

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

Corps, Jack, Vaqueiro, Paz, Aziz, Alex, Grau-Crespo, Ricardo, Kockelmann, Winfried, Jumas, Jean-Claude, Powell, Anthony V.

Journal:

Chemistry of Materials

Year:

2015

Language:

english

File:

PDF, 1.36 MB

english, 2015

37

, S)

Santos-Carballal, David, Roldan, Alberto, Grau-Crespo, Ricardo, de Leeuw, Nora H.

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 905 KB

english, 2015

38

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

Shirodkar, Sharmila N., Waghmare, Umesh V., Fisher, Timothy S., Grau-Crespo, Ricardo

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 2.07 MB

english, 2015

39

Density functional theory study of rutile VO2 surfaces

Mellan, Thomas A., Grau-Crespo, Ricardo

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 1.37 MB

english, 2012

40

Electronic Structure of Pd Multi-Layers on Re(0001): The Role of Charge Transfer

Ontaneda, Jorge, Bennett, Roger Alexander, Grau-Crespo, Ricardo

Journal:

The Journal of Physical Chemistry C

Year:

2015

Language:

english

File:

PDF, 2.04 MB

english, 2015

41

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

Hamad, Said, Cruz Hernández, Norge, Aziz, Alex, Ruiz-Salvador, A. Rabdel, Calero, Sofia, Grau-Crespo, Ricardo

Journal:

Journal of Materials Chemistry A

Year:

2015

Language:

english

File:

PDF, 957 KB

english, 2015

42

Quantitative Structure of an Acetate Dye Molecule Analogue at the TiO 2 –Acetic Acid Interface

Hussain, Hadeel, Torrelles, Xavier, Cabailh, Gregory, Rajput, Parasmani, Lindsay, Robert, Bikondoa, Oier, Tillotson, Marcus, Grau-Crespo, Ricardo, Zegenhagen, Jörg, Thornton, Geoff

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 864 KB

english, 2016

43

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

Gutiérrez-Sevillano, Juan José, Calero, Sofía, Hamad, Said, Grau-Crespo, Ricardo, Rey, Fernando, Valencia, Susana, Palomino, Miguel, Balestra, Salvador R. G., Ruiz-Salvador, A. Rabdel

Journal:

Chemistry - A European Journal

Year:

2016

Language:

english

File:

PDF, 870 KB

english, 2016

44

Importance of anisotropic Coulomb interaction in

Mellan, Thomas A., Corà, Furio, Grau-Crespo, Ricardo, Ismail-Beigi, Sohrab

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 2.10 MB

english, 2015

45

Phase separation and surface segregation in ceria—zirconia solid solutions

Ricardo Grau-Crespo, Nora H. de Leeuw, Said Hamad and Umesh V. Waghmare

Journal:

Proceedings Mathematical Physical & Engineering Sciences

Year:

2011

Language:

english

File:

PDF, 1.48 MB

english, 2011

46

Electron and phonon transport in shandite-structured

Aziz, Alex, Mangelis, Panagiotis, Vaqueiro, Paz, Powell, Anthony V., Grau-Crespo, Ricardo

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 1.19 MB

english, 2016

47

Adsorption of Methyl Acetoacetate at Ni{111}: Experiment and Theory

Ontaneda, Jorge, Nicklin, Richard E. J., Cornish, Alix, Roldan, Alberto, Grau-Crespo, Ricardo, Held, Georg

Journal:

The Journal of Physical Chemistry C

Year:

2016

Language:

english

File:

PDF, 2.51 MB

english, 2016

48

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

Grau-Crespo, Ricardo, Aziz, Alex, Collins, Angus W., Crespo-Otero, Rachel, Hernández, Norge C., Rodriguez-Albelo, L. Marleny, Ruiz-Salvador, A. Rabdel, Calero, Sofia, Hamad, Said

Journal:

Angewandte Chemie International Edition

Year:

2016

Language:

english

File:

PDF, 1.40 MB

english, 2016

49

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

Grau-Crespo, Ricardo, Aziz, Alex, Collins, Angus W., Crespo-Otero, Rachel, Hernández, Norge C., Rodriguez-Albelo, L. Marleny, Ruiz-Salvador, A. Rabdel, Calero, Sofia, Hamad, Said

Journal:

Angewandte Chemie

Year:

2016

Language:

english

File:

PDF, 1.33 MB

english, 2016

50

Unsupported trimetallic Ni(Co)-Mo-W sulphide catalysts prepared from mixed oxides: Characterisation and catalytic tests for simultaneous tetralin HDA and dibenzothiophene HDS reactions

Licea, Yordy E., Grau-Crespo, Ricardo, Palacio, Luz A., Faro, Arnaldo C.

Journal:

Catalysis Today

Year:

2016

Language:

english

File:

PDF, 2.35 MB

english, 2016