de Leeuw, Nora H. : rechercher sur Z-Library

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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

Année:

2016

Langue:

english

Fichier:

PDF, 2.00 MB

english, 2016

ForceGen: atomic covalent bond value derivation for Gromacs

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

Journal:

Journal of Molecular Modeling

Année:

2018

Langue:

english

Fichier:

PDF, 1.86 MB

english, 2018

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

Année:

2020

Fichier:

PDF, 7.46 MB

2020

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

Année:

1999

Langue:

english

Fichier:

PDF, 341 KB

english, 1999

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

Année:

1998

Langue:

english

Fichier:

PDF, 153 KB

english, 1998

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

Année:

2013

Langue:

english

Fichier:

PDF, 3.62 MB

english, 2013

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

Année:

2010

Langue:

english

Fichier:

PDF, 1.19 MB

english, 2010

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

Année:

2007

Langue:

english

Fichier:

PDF, 338 KB

english, 2007

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

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

Journal:

Langmuir

Année:

2010

Langue:

english

Fichier:

PDF, 4.89 MB

english, 2010

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

Année:

2011

Langue:

english

Fichier:

PDF, 2.16 MB

english, 2011

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

Année:

2018

Langue:

english

Fichier:

PDF, 1.06 MB

english, 2018

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

Année:

2018

Langue:

english

Fichier:

PDF, 3.06 MB

english, 2018

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

Année:

2018

Langue:

english

Fichier:

PDF, 1.58 MB

english, 2018

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:

Langmuir

Année:

2018

Langue:

english

Fichier:

PDF, 5.87 MB

english, 2018

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

Année:

2018

Langue:

english

Fichier:

PDF, 1.81 MB

english, 2018

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

Année:

2017

Langue:

english

Fichier:

PDF, 3.56 MB

english, 2017

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

Année:

2018

Langue:

english

Fichier:

PDF, 839 KB

english, 2018

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

Année:

2019

Langue:

english

Fichier:

PDF, 8.68 MB

english, 2019

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

Année:

2019

Langue:

english

Fichier:

PDF, 2.21 MB

english, 2019

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

Année:

2019

Langue:

english

Fichier:

PDF, 2.40 MB

english, 2019

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:

Crystals

Année:

2020

Langue:

english

Fichier:

PDF, 3.18 MB

english, 2020

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

Année:

2020

Fichier:

PDF, 7.77 MB

2020

An Ab Initio Molecular Dynamics Study of Bioactive Phosphate Glasses

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

Journal:

Advanced Engineering Materials

Année:

2010

Langue:

english

Fichier:

PDF, 593 KB

english, 2010

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:

Biomaterials

Année:

2006

Langue:

english

Fichier:

PDF, 1.38 MB

english, 2006

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

Année:

2006

Langue:

english

Fichier:

PDF, 531 KB

english, 2006

Preface

Nora H. de Leeuw

Journal:

Journal of Crystal Growth

Année:

2006

Langue:

english

Fichier:

PDF, 61 KB

english, 2006

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

Année:

2006

Langue:

english

Fichier:

PDF, 614 KB

english, 2006

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

Année:

2009

Langue:

english

Fichier:

PDF, 1.53 MB

english, 2009

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

Année:

2006

Langue:

english

Fichier:

PDF, 750 KB

english, 2006

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

Année:

2008

Langue:

english

Fichier:

PDF, 725 KB

english, 2008

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:

Biomaterials

Année:

2011

Langue:

english

Fichier:

PDF, 1.20 MB

english, 2011

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:

Icarus

Année:

2008

Langue:

english

Fichier:

PDF, 569 KB

english, 2008

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

Année:

2004

Langue:

english

Fichier:

PDF, 770 KB

english, 2004

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

Année:

2011

Langue:

english

Fichier:

PDF, 5.00 MB

english, 2011

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

Année:

2012

Langue:

english

Fichier:

PDF, 2.10 MB

english, 2012

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

Année:

2007

Langue:

english

Fichier:

PDF, 1.57 MB

english, 2007

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

Année:

1996

Langue:

english

Fichier:

PDF, 1.26 MB

english, 1996

Ab Initio Molecular Dynamics Study of 45S5 Bioactive Silicate Glass

Tilocca, Antonio, de Leeuw, Nora H.

Journal:

Journal of Physical Chemistry B

Année:

2006

Langue:

english

Fichier:

PDF, 308 KB

english, 2006

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

Année:

2009

Langue:

english

Fichier:

PDF, 2.08 MB

english, 2009

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

Année:

2007

Langue:

english

Fichier:

PDF, 1.37 MB

english, 2007

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

Année:

2009

Langue:

english

Fichier:

PDF, 761 KB

english, 2009

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

Année:

2009

Langue:

english

Fichier:

PDF, 720 KB

english, 2009

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

Année:

2010

Langue:

english

Fichier:

PDF, 406 KB

english, 2010

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

Année:

2012

Langue:

english

Fichier:

PDF, 484 KB

english, 2012

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

Année:

2008

Langue:

english

Fichier:

PDF, 2.01 MB

english, 2008

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:

Nano Letters

Année:

2003

Langue:

english

Fichier:

PDF, 265 KB

english, 2003

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

Année:

2010

Langue:

english

Fichier:

PDF, 574 KB

english, 2010

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

Année:

2009

Langue:

english

Fichier:

PDF, 1.10 MB

english, 2009

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

de Leeuw, Nora H.

Journal:

Journal of Physical Chemistry B

Année:

2001

Langue:

english

Fichier:

PDF, 274 KB

english, 2001

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

Année:

2003

Langue:

english

Fichier:

PDF, 122 KB

english, 2003