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1

Mixed Magnetism for Refrigeration and Energy Conversion

Nguyen H. Dung, Zhi Qiang Ou, Luana Caron, Lian Zhang, Dinh T. Cam Thanh, Gilles A. de Wijs, Rob A. de Groot, K. H. Jürgen Buschow, Ekkes Brück

Journal:

Advanced Energy Materials

Year:

2011

Language:

english

File:

PDF, 682 KB

english, 2011

2

Thermodynamic Stability of Boron: The Role of Defects and Zero Point Motion

van Setten, Michiel J., Uijttewaal, Matthé A., de Wijs, Gilles A., de Groot, Robert A.

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 301 KB

english, 2007

3

Hydrogen Storage by Polylithiated Molecules and Nanostructures

Er, Süleyman, de Wijs, Gilles A., Brocks, Geert

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 2.06 MB

english, 2009

4

Cross-Sectional Analysis of Selected Genital Tract Immunological Markers and Molecular Vaginal Microbiota in Sub-Saharan African Women, with Relevance to HIV Risk and Prevention

Kyongo, Jordan K., Crucitti, Tania, Menten, Joris, Hardy, Liselotte, Cools, Piet, Michiels, Johan, Delany-Moretlwe, Sinead, Mwaura, Mary, Ndayisaba, Gilles, Joseph, Sarah, Fichorova, Raina, van de Wij

Journal:

Clinical and Vaccine Immunology

Year:

2015

Language:

english

File:

PDF, 988 KB

english, 2015

5

Structural Studies of Polyaramid Fibers: Solid-State NMR and First-Principles Modeling

Brauckmann, J. Ole, Zolfaghari, Pegah, Verhoef, René, Klop, Enno A., de Wijs, Gilles A., Kentgens, Arno P. M.

Journal:

Year:

2016

Language:

english

File:

PDF, 1.90 MB

english, 2016

6

The Pre-Active Site in Ziegler-Natta Catalysts

Blaakmeer, E.S. (Merijn), Wensink, Frank J., van Eck, Ernst R. H., De Wijs, Gilles A., Kentgens, Arno P.M.

Journal:

The Journal of Physical Chemistry C

Year:

2019

Language:

english

File:

PDF, 1.37 MB

english, 2019

7

10.1038/33905

Gillan, Michael J., de Wijs, Gilles A., Kresse, Georg, Vočadlo, Lidunka, Dobson, David, Alfè, Dario, Price, Geoffrey D.

Journal:

Year:

1998

Language:

english

File:

PDF, 236 KB

english, 1998

8

Hydrogen bonding and chemical shift assignments in carbazole functionalized isocyanides from solid-state NMR and first-principles calculations

Gowda, Chandrakala M., Vasconcelos, Filipe, Schwartz, Erik, van Eck, Ernst R. H., Marsman, Martijn, Cornelissen, Jeroen J. L. M., Rowan, Alan E., de Wijs, Gilles A., Kentgens, Arno P. M.

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 6.63 MB

english, 2011

9

A Density Functional Study of α-Mg(BH4)2

Wijs, Gilles A. de, Fichtner, Maximilian, Brocks, Geert, Setten, Michiel J. van

Journal:

Chemistry of Materials

Year:

2008

Language:

english

File:

PDF, 168 KB

english, 2008

10

First-principles calculations of the crystal structure, electronic structure, and thermodynamic stability of Be(BH4)2

van Setten, Michiel, de Wijs, Gilles, Brocks, Geert

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 319 KB

english, 2008

11

Tuning the Hydrogen Storage in Magnesium Alloys

Er, Süleyman, de Wijs, Gilles A., Brocks, Geert

Journal:

The Journal of Physical Chemistry Letters

Year:

2010

Language:

english

File:

PDF, 3.79 MB

english, 2010

12

Tunable hydrogen storage in magnesium–transition metal compounds: First-principles calculations

Er, Süleyman, Tiwari, Dhirendra, de Wijs, Gilles, Brocks, Geert

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 382 KB

english, 2009

13

Anisotropy of the mobility of pentacene from frustration

Gilles A. de Wijs, Christine C. Mattheus, Robert A. de Groot, Thomas T.M. Palstra

Journal:

Synthetic Metals

Year:

2003

Language:

english

File:

PDF, 349 KB

english, 2003

14

First-Principles Study of LiBH 4 Nanoclusters and Their Hydrogen Storage Properties

Hazrati, Ebrahim, Brocks, Geert, de Wijs, Gilles A.

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 4.34 MB

english, 2012

15

First-order phase transitions by first-principles free-energy calculations: The melting of Al

de Wijs, Gilles A., Kresse, Georg, Gillan, Michael J.

Journal:

Physical Review B

Year:

1998

Language:

english

File:

PDF, 179 KB

english, 1998

16

Anionogenic Mixed Valency in K x Ba 1– x O 2−δ

Giriyapura, Shivakumara, Zhang, Baomin, de Groot, Robert A., de Wijs, Gilles A., Caretta, Antonio, van Loosdrecht, Paul H. M., Kockelmann, Winfried, Palstra, Thomas T. M., Blake, Graeme R.

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 401 KB

english, 2014

17

Carbon Support Effects on the Hydrogen Storage Properties of LiBH 4 Nanoparticles: A First-Principles Study

Hazrati, Ebrahim, Brocks, Geert, de Wijs, Gilles A.

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 493 KB

english, 2014

18

Native Defects and the Dehydrogenation of NaBH 4

Çakır, Deniz, de Wijs, Gilles A., Brocks, Geert

Journal:

The Journal of Physical Chemistry C

Year:

2011

Language:

english

File:

PDF, 2.82 MB

english, 2011

19

DFT Study of Planar Boron Sheets: A New Template for Hydrogen Storage

Er, Süleyman, de Wijs, Gilles A., Brocks, Geert

Journal:

The Journal of Physical Chemistry C

Year:

2009

Language:

english

File:

PDF, 3.67 MB

english, 2009

20

Theoretical Study of the Stable Radicals Galvinoxyl, Azagalvinoxyl and Wurster’s Blue Perchlorate in the Solid State

Havenith, Remco W. A., de Wijs, Gilles A., Attema, Jisk J., Niermann, Natascha, Speller, Sylvia, de Groot, Robert A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 422 KB

english, 2008

21

Anionogenic Ferromagnets

Attema, Jisk J., de Wijs, Gilles A., Blake, Graeme R., de Groot, Robert A.

Journal:

Journal of the American Chemical Society

Year:

2005

Language:

english

File:

PDF, 95 KB

english, 2005

22

First principles calculations on crystalline and liquid iron at Earth's core conditions

Vočadlo, Lidunka, de Wijs, Gilles A., Kresse, Georg, Gillan, Mike, Price, Geoffrey D.

Journal:

Faraday Discussions

Year:

1997

Language:

english

File:

PDF, 259 KB

english, 1997

23

A solid-state NMR and DFT study of compositional modulations in AlxGa1−xAs

Knijn, Paulus J., van Bentum, P. Jan M., van Eck, Ernst R. H., Fang, Changming, Grimminck, Dennis L. A. G., de Groot, Robert A., Havenith, Remco W. A., Marsman, Martijn, Meerts, W. Leo, de Wijs, Gille

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 2.41 MB

english, 2010

24

Phonons and electron-phonon coupling in graphene- h -BN heterostructures

Slotman, Guus J., de Wijs, Gilles A., Fasolino, Annalisa, Katsnelson, Mikhail I.

Journal:

Annalen der Physik

Year:

2014

Language:

english

File:

PDF, 670 KB

english, 2014

25

Genital Tract Immunological Markers in Sub-Saharan African Women with Relevance to HIV Risk and Prevention

Kyongo, Jordan K., Crucitti, Tania, Menten, Joris, Hardy, Liselotte, Cools, Piet, Michiels, Johan, Delany-Moretlwe, Sinead, Mwaura, Mary, Ndayisaba, Gilles, Joseph, Sarah, Fichorova, Raina, van de Wij

Journal:

AIDS Research and Human Retroviruses

Year:

2014

Language:

english

File:

PDF, 62 KB

english, 2014

26

First-principles study of the optical properties of

van Setten, Michiel J., Er, Süleyman, Brocks, Geert, de Groot, Robert A., de Wijs, Gilles A.

Journal:

Physical Review B

Year:

2009

Language:

english

File:

PDF, 476 KB

english, 2009

27

Ab initio study of the effects of transition metal doping of

van Setten, Michiel J., de Wijs, Gilles A., Brocks, Geert

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 187 KB

english, 2007

28

Improved hydrogen storage in Ca-decorated boron heterofullerenes: a theoretical study

Er, Süleyman, de Wijs, Gilles A., Brocks, Geert

Journal:

Journal of Materials Chemistry A

Year:

2015

Language:

english

File:

PDF, 741 KB

english, 2015

29

Modeling the Polymorphism of Pentacene

Mattheus, Christine C., de Wijs, Gilles A., de Groot, Robert A., Palstra, Thomas T. M.

Journal:

Journal of the American Chemical Society

Year:

2003

Language:

english

File:

PDF, 267 KB

english, 2003

30

Amorphous Semiconductors Studied by First-principles Simulations: Structure and Electronic Properties

Jarolimek, Karol, de Groot, Robert A., de Wijs, Gilles A., Zeman, Miro

Journal:

MRS Proceedings

Year:

2009

Language:

english

File:

PDF, 163 KB

english, 2009

31

First-principles modelling of magnesium titanium hydrides

Er, Süleyman, van Setten, Michiel J, de Wijs, Gilles A, Brocks, Geert

Journal:

Journal of Physics Condensed Matter

Year:

2010

Language:

english

File:

PDF, 1.30 MB

english, 2010

32

Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods

Vasconcelos, Filipe, de Wijs, Gilles A., Havenith, Remco W. A., Marsman, Martijn, Kresse, Georg

Journal:

The Journal of Chemical Physics

Year:

2013

Language:

english

File:

PDF, 893 KB

english, 2013

33

q -GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron Densities

de Klerk, Niek J. J., van den Ende, Joost A., Bylsma, Rita, Grančič, Peter, de Wijs, Gilles A., Cuppen, Herma M., Meekes, Hugo

Journal:

Crystal Growth & Design

Year:

2016

Language:

english

File:

PDF, 1.92 MB

english, 2016

34

ChemInform Abstract: Anionogenic Mixed Valency in K x Ba 1-x O 2-δ .

Giriyapura, Shivakumara, Zhang, Baomin, de Groot, Robert A., de Wijs, Gilles A., Caretta, Antonio, van Loosdrecht, Paul H. M., Kockelmann, Winfried, Palstra, Thomas T. M., Blake, Graeme R.

Journal:

Year:

2014

Language:

english

File:

PDF, 21 KB

english, 2014

35

A Multi-Nuclear Magnetic Resonance And Density Functional Theory Investigation Of Epitaxially Grown InGaP 2

Knijn, Paul, van Bentum, Jan PJM, Fang, changming, Bauhuis, Gerard, de Wijs, Gilles, Kentgens, Arno P.M.

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 2.16 MB

english, 2016

36

Symmetry, Dynamics, and Defects in Methylammonium Lead Halide Perovskites

Franssen, Wouter M. J., van Es, Sverre G. D., Dervişoğlu, Rıza, de Wijs, Gilles A., Kentgens, Arno P. M.

Journal:

The Journal of Physical Chemistry Letters

Year:

2017

Language:

english

File:

PDF, 1.06 MB

english, 2017

37

The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds

Kamminga, Machteld E., de Wijs, Gilles A., Havenith, Remco W. A., Blake, Graeme R., Palstra, Thomas T.M.

Journal:

Inorganic Chemistry

Year:

2017

Language:

english

File:

PDF, 3.14 MB

english, 2017

38

The Rich Solid-State Phase Behavior of dl -Aminoheptanoic Acid: Five Polymorphic Forms and Their Phase Transitions

Smets, Mireille M. H., Pitak, Mateusz B., Cadden, Joseph, Kip, Vincent R., de Wijs, Gilles A., van Eck, Ernst R. H., Tinnemans, Paul, Meekes, Hugo, Vlieg, Elias, Coles, Simon J., Cuppen, Herma M.

Journal:

Crystal Growth & Design

Year:

2017

Language:

english

File:

PDF, 5.08 MB

english, 2017

39

The Pre-Active Site in Ziegler-Natta Catalysts

Blaakmeer, E.S. (Merijn), Wensink, Frank J., van Eck, Ernst R. H., De Wijs, Gilles A., Kentgens, Arno P.M.

Journal:

The Journal of Physical Chemistry C

Year:

2019

File:

PDF, 1.37 MB

2019

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