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1

Synthesis, characterization and DFT studies of zinc-doped copper oxide nanocrystals for gas sensing applications

Cretu, Vasilii, Postica, Vasile, Mishra, Abhishek Kumar, Hoppe, Mathias, Tiginyanu, Ion, Mishra, Yogendra K., Chow, Lee, de Leeuw, Nora Henriette, Adelung, Rainer, Lupan, Oleg

Journal:

Journal of Materials Chemistry A

Year:

2016

Language:

english

File:

PDF, 2.00 MB

english, 2016

2

ForceGen: atomic covalent bond value derivation for Gromacs

Nash, Anthony, Collier, Thomas, Birch, Helen L., de Leeuw, Nora H.

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.86 MB

english, 2018

3

Adsorbate-Induced Segregation of Cobalt from PtCo Nanoparticles: Modeling Au Doping and Core AuCo Alloying for the Improvement of Fuel Cell Cathode Catalysts

FarkaÅ¡, Barbara, Perry, Christopher B., Jones, Glenn, de Leeuw, Nora H.

Journal:

The Journal of Physical Chemistry C

Year:

2020

File:

PDF, 7.46 MB

2020

4

Effect of Chemisorption and Physisorption of Water on the Surface Structure and Stability of alpha-Alumina

Nora H. de Leeuw, Stephen C. Parker

Journal:

Journal of the American Ceramic Society

Year:

1999

Language:

english

File:

PDF, 341 KB

english, 1999

5

Surface Structure and Morphology of Calcium Carbonate Polymorphs Calcite, Aragonite, and Vaterite: An Atomistic Approach

de Leeuw, Nora H., Parker, Stephen C.

Journal:

Journal of Physical Chemistry B

Year:

1998

Language:

english

File:

PDF, 153 KB

english, 1998

6

Density functional theory simulations of the structure, stability and dynamics of iron sulphide clusters in water

Haider, Saima, Di Tommaso, Devis, de Leeuw, Nora H.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 3.62 MB

english, 2013

7

Where on Earth has our water come from?

Leeuw, Nora H. de, Catlow, C. Richard A., King, Helen E., Putnis, Andrew, Muralidharan, Krishna, Deymier, Pierre, Stimpfl, Marilena, Drake, Michael J.

Journal:

Chemical Communications

Year:

2010

Language:

english

File:

PDF, 1.19 MB

english, 2010

8

The Structure of Bioactive Silicate Glasses: New Insight from Molecular Dynamics Simulations

Tilocca, Antonio, Cormack, Alastair N., de Leeuw, Nora H.

Journal:

Chemistry of Materials

Year:

2007

Language:

english

File:

PDF, 338 KB

english, 2007

9

A Density Functional Theory Study of the Interaction of Collagen Peptides with Hydroxyapatite Surfaces

Almora-Barrios, Neyvis, de Leeuw, Nora H.

Journal:

Year:

2010

Language:

english

File:

PDF, 4.89 MB

english, 2010

10

Binding of glycosaminoglycan saccharides to hydroxyapatite surfaces: a density functional theory study

Ian Streeter and Nora H. de Leeuw

Journal:

Proceedings Mathematical Physical & Engineering Sciences

Year:

2011

Language:

english

File:

PDF, 2.16 MB

english, 2011

11

Reactivity of CO 2 on the surfaces of magnetite (Fe 3 O 4 ), greigite (Fe 3 S 4 ) and mackinawite (FeS)

Santos-Carballal, David, Roldan, Alberto, Dzade, Nelson Y., de Leeuw, Nora H.

Journal:

Philosophical Transactions Mathematical Physical & Engineering Sciences

Year:

2018

Language:

english

File:

PDF, 1.06 MB

english, 2018

12

Initial Oxygen Incorporation in the Prismatic Surfaces of Troilite FeS

Terranova, Umberto, Mitchell, Claire, Sankar, Meenakshisundaram, Morgan, David, de Leeuw, Nora H.

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 3.06 MB

english, 2018

13

CO 2 interaction with violarite (FeNi 2 S 4 ) surfaces: a dispersion-corrected DFT study

Posada-Pérez, Sergio, Santos-Carballal, David, Terranova, Umberto, Roldan, Alberto, Illas, Francesc, de Leeuw, Nora H.

Journal:

Physical Chemistry Chemical Physics

Year:

2018

Language:

english

File:

PDF, 1.58 MB

english, 2018

14

Calcium Phosphate Deposition on Planar and Stepped (101) Surfaces of Anatase TiO2: Introducing an Interatomic Potential for the TiO2/Ca-PO4/Water Interface

Mancardi, Giulia, Hernandez Tamargo, Carlos, Terranova, Umberto, de Leeuw, Nora H.

Journal:

Year:

2018

Language:

english

File:

PDF, 5.87 MB

english, 2018

15

A highly reactive precursor in the iron sulfide system

Matamoros-Veloza, Adriana, Cespedes, Oscar, Johnson, Benjamin R. G., Stawski, Tomasz M., Terranova, Umberto, de Leeuw, Nora H., Benning, Liane G.

Journal:

Nature Communications

Year:

2018

Language:

english

File:

PDF, 1.81 MB

english, 2018

16

Combining nano-physical and computational investigations to understand the nature of “aging” in dermal collagen

Ahmed, Tarek, Nash, Anthony, Clark, Kristina, Ghibaudo, Marion, de Leeuw, Nora, Potter, Anne, Stratton, Richard, Birch, Helen, Enea Casse, Ramona, Bozec, Laurent

Journal:

International Journal of Nanomedicine

Year:

2017

Language:

english

File:

PDF, 3.56 MB

english, 2017

17

Persistent Quantum Coherence and Strong Coupling Enable Fast Electron Transfer across the CdS/TiO2 Interface: a Time-domain Ab initio Simulation

Mehdipour, Hamid, Akimov, Alexey V., Jankowska, Joanna, Rezakhanai, Ali T., Tafreshi, Saeedeh S., de Leeuw, Nora H., Moshfegh, Alireza Zaker, Prezhdo, Oleg V.

Journal:

The Journal of Physical Chemistry C

Year:

2018

Language:

english

File:

PDF, 839 KB

english, 2018

18

Unraveling the Role of Lithium in Enhancing the Hydrogen Evolution Activity of MoS 2 : Intercalation vs. Adsorption

Wu, Longfei, Dzade, Nelson Y., Yu, Miao, Mezari, Brahim, van Hoof, Arno J.F., Friedrich, Heiner, de Leeuw, Nora H., Hensen, Emiel J.M., Hofmann, Jan P

Journal:

ACS Energy Letters

Year:

2019

Language:

english

File:

PDF, 8.68 MB

english, 2019

19

Liquid Phase Hydrogenation of CO2 to Formate Using Palladium and Ruthenium Nanoparticles Supported on Molybdenum Carbide

Mitchell, Claire, Terranova, Umberto, AlShibane, Ihfaf, Morgan, David John, Davies, Thomas, He, Qian, Hargreaves, Justin, Sankar, Meenakshisundaram, De Leeuw, Nora Henriette

Journal:

New Journal of Chemistry

Year:

2019

Language:

english

File:

PDF, 2.21 MB

english, 2019

20

Structural and dynamical properties of ionic liquids: a molecular dynamics study employing DL_POLY 4

Parker, Qamreen, Bell, Robert G., de Leeuw, Nora H.

Journal:

Molecular Simulation

Year:

2019

Language:

english

File:

PDF, 2.40 MB

english, 2019

21

Structural and Optical Properties of ZnO Thin Films Prepared by Molecular Precursor and SolâGel Methods

Amakali, Theopolina, Daniel, Likius. S., Uahengo, Veikko, Dzade, Nelson Y., de Leeuw, Nora H.

Journal:

Year:

2020

Language:

english

File:

PDF, 3.18 MB

english, 2020

22

Mechanisms of carbon dioxide reduction on strontium titanate perovskites

Terranova, Umberto, ViÃ±es, Francesc, de Leeuw, Nora H., Illas, Francesc

Journal:

Journal of Materials Chemistry A

Year:

2020

File:

PDF, 7.77 MB

2020

23

An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses

Emilia Tang, Devis Di Tommaso, Nora H. de Leeuw

Journal:

Advanced Engineering Materials

Year:

2010

Language:

english

File:

PDF, 593 KB

english, 2010

24

A computer modelling study of the uptake, structure and distribution of carbonate defects in hydroxy-apatite

Sherina Peroos, Zhimei Du, Nora Henriette de Leeuw

Journal:

Year:

2006

Language:

english

File:

PDF, 1.38 MB

english, 2006

25

A computer modelling study of the incorporation of K+, Ca2+ and Mg2+ impurities in two Na2SO4 polymorphs: Introducing a Na2SO4 potential model

Timothy G. Cooper, Nora H. de Leeuw

Journal:

Journal of Crystal Growth

Year:

2006

Language:

english

File:

PDF, 531 KB

english, 2006

26

Preface

Nora H. de Leeuw

Journal:

Journal of Crystal Growth

Year:

2006

Language:

english

File:

PDF, 61 KB

english, 2006

27

The surface structure of BaO on Pt(1 1 1): (2 × 2)-reconstructed BaO(1 1 1)

Michael Bowker, Peter Stone, Rupert Smith, Elodie Fourre, Masaru Ishii, Nora H. de Leeuw

Journal:

Surface Science

Year:

2006

Language:

english

File:

PDF, 614 KB

english, 2006

28

Computer simulations of the effect of atomic structure and coordination on the stabilities and melting behaviour of copper surfaces and nano-particles

Thomas D. Daff, Iman Saadoune, Isabelle Lisiecki, Nora H. de Leeuw

Journal:

Surface Science

Year:

2009

Language:

english

File:

PDF, 1.53 MB

english, 2009

29

A computer modelling study of the interaction of organic adsorbates with fluorapatite surfaces

Donald Mkhonto, Phuti E. Ngoepe, Timothy G. Cooper, Nora H. de Leeuw

Journal:

Physics and Chemistry of Minerals

Year:

2006

Language:

english

File:

PDF, 750 KB

english, 2006

30

The effect of surface silanol groups on the deposition of apatite onto silica surfaces: a computer simulation study

D. Mkhonto, Nora H. de Leeuw

Journal:

Journal of Materials Science: Materials in Medicine

Year:

2008

Language:

english

File:

PDF, 725 KB

english, 2008

31

Magnesium incorporation into hydroxyapatite

Danielle Laurencin, Neyvis Almora-Barrios, Nora H. de Leeuw, Christel Gervais, Christian Bonhomme, Francesco Mauri, Wojciech Chrzanowski, Jonathan C. Knowles, Robert J. Newport, Alan Wong, Zhehong Gan

Journal:

Year:

2011

Language:

english

File:

PDF, 1.20 MB

english, 2011

32

Origin of water in the inner Solar System: A kinetic Monte Carlo study of water adsorption on forsterite

Krishna Muralidharan, Pierre Deymier, Marilena Stimpfl, Nora H. de Leeuw, Michael J. Drake

Journal:

Year:

2008

Language:

english

File:

PDF, 569 KB

english, 2008

33

A combined density functional theory and interatomic potential-based simulation study of the hydration of nano-particulate silicate surfaces

Zhimei Du, Nora H. de Leeuw

Journal:

Surface Science

Year:

2004

Language:

english

File:

PDF, 770 KB

english, 2004

34

Ab Initio Molecular Dynamics Simulations of the Cooperative Adsorption of Hydrazine and Water on Copper Surfaces: Implications for Shape Control of Nanoparticles

Daff, Thomas D., de Leeuw, Nora H.

Journal:

Chemistry of Materials

Year:

2011

Language:

english

File:

PDF, 5.00 MB

english, 2011

35

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

36

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

37

Atomistic simulation of dislocations, surfaces and interfaces in MgO

Watson, Graeme W., Kelsey, E. Toby, de Leeuw, Nora H., Harris, Duncan J., Parker, Stephen C.

Journal:

Journal of the Chemical Society Faraday Transactions

Year:

1996

Language:

english

File:

PDF, 1.26 MB

english, 1996

38

Ab Initio Molecular Dynamics Study of 45S5 Bioactive Silicate Glass

Tilocca, Antonio, de Leeuw, Nora H.

Journal:

Journal of Physical Chemistry B

Year:

2006

Language:

english

File:

PDF, 308 KB

english, 2006

39

He incorporation and diffusion pathways in pure and defective zircon ZrSiO4: A density functional theory study

Iman Saadoune, John A. Purton, Nora H. de Leeuw

Journal:

Chemical Geology

Year:

2009

Language:

english

File:

PDF, 2.08 MB

english, 2009

40

Surface simulation studies of the hydration of white rust Fe(OH)2, goethite α-FeO(OH) and hematite α-Fe2O3

Nora H. de Leeuw, Timothy G. Cooper

Journal:

Geochimica et Cosmochimica Acta

Year:

2007

Language:

english

File:

PDF, 1.37 MB

english, 2007

41

A computer simulation study of the accommodation and diffusion of He in uranium- and plutonium-doped zircon (ZrSiO4)

Iman Saadoune, Nora H. de Leeuw

Journal:

Geochimica et Cosmochimica Acta

Year:

2009

Language:

english

File:

PDF, 761 KB

english, 2009

42

Theoretical study of the dimerization of calcium carbonate in aqueous solution under natural water conditions

Devis Di Tommaso, Nora H. de Leeuw

Journal:

Geochimica et Cosmochimica Acta

Year:

2009

Language:

english

File:

PDF, 720 KB

english, 2009

43

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

44

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

45

The Onset of Calcium Carbonate Nucleation: A Density Functional Theory Molecular Dynamics and Hybrid Microsolvation/Continuum Study

Tommaso, Devis Di, de Leeuw, Nora H.

Journal:

Journal of Physical Chemistry B

Year:

2008

Language:

english

File:

PDF, 2.01 MB

english, 2008

46

Computer Modeling Study of the Effect of Hydration on the Stability of a Silica Nanotube

de Leeuw, Nora H., Du, Zhimei, Li, Ju, Yip, Sidney, Zhu, Ting

Journal:

Year:

2003

Language:

english

File:

PDF, 265 KB

english, 2003

47

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

48

Hydrogen transfer and hydration properties of H[sub n]PO[sub 4]3−n] (n=0–3) in water studied by first principles molecular dynamics simulations

Tang, Emilia, Di Tommaso, Devis, de Leeuw, Nora H.

Journal:

The Journal of Chemical Physics

Year:

2009

Language:

english

File:

PDF, 1.10 MB

english, 2009

49

Density Functional Theory Calculations of Hydrogen-Containing Defects in Forsterite, Periclase, and α-Quartz

de Leeuw, Nora H.

Journal:

Journal of Physical Chemistry B

Year:

2001

Language:

english

File:

PDF, 274 KB

english, 2001

50

A Computer Modeling Study of the Adhesion of Apatite Thin Films on Silicate Surfaces

de Leeuw, Nora H., Mkhonto, Donald, Catlow, C. Richard A.

Journal:

Journal of Physical Chemistry B

Year:

2003

Language:

english

File:

PDF, 122 KB

english, 2003