نتائج البحث - "Nora De Leeuw"

1

Academic Journal

Mapping intermolecular interactions and active site conformations: from human MMP-1 crystal structure to molecular dynamics free energy calculations

المؤلفون: Anthony Nash (4016450), Helen Birch (6772286), Nora de Leeuw (8344064)

مصطلحات موضوعية: Biophysics, Computational Biology, Structural Biology, Biological Sciences not elsewhere classified, MMP 1 metalloproteinase, molecular dynamics, Computational Chemistry, Free Energy Calculations

Relation: https://figshare.com/articles/journal_contribution/Mapping_intermolecular_interactions_and_active_site_conformations_from_human_MMP-1_crystal_structure_to_molecular_dynamics_free_energy_calculations/13850267

الاتاحة: https://doi.org/10.6084/m9.figshare.13850267.v1

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2

Academic Journal

Changes in CO2 Adsorption Affinity Related to Ni Doping in FeS Surfaces: A DFT-D3 Study

المؤلفون: Aleksandar Živković, Michiel Somers, Eloi Camprubi, Helen King, Mariette Wolthers, Nora de Leeuw

المصدر: Catalysts; Volume 11; Issue 4; Pages: 486

مصطلحات موضوعية: iron sulphides, mackinawite, density functional theory, carbon dioxide (CO 2 ) adsorption, nickel doping

وصف الملف: application/pdf

Relation: Environmental Catalysis; https://dx.doi.org/10.3390/catal11040486

الاتاحة: https://doi.org/10.3390/catal11040486

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3

The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies

المؤلفون: Destiny Konadu, Caroline R. Kwawu, Elliot S. Menkah, Richard Tia, Evans Adei, Nora de Leeuw

المصدر: Physical Chemistry Chemical Physics. 25:6247-6252

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::3e4f7bf5fd3a7cb6f1f53e96193e6e6b
https://doi.org/10.1039/d2cp04352a

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4

Oxygen diffusion in the orthorhombic FeNbO4 material: a computational study

المؤلفون: David Santos-Carballal, Xingyu Wang, Nora De Leeuw

المصدر: Physical Chemistry Chemical Physics. 25:6797-6807

مصطلحات موضوعية: General Physics and Astronomy, Physical and Theoretical Chemistry

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::3fb377ce1b92e0c5211a8f9ddcf52032
https://doi.org/10.1039/d2cp04126j

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5

Academic Journal

Influence of Topology and Brønsted Acid Site Presence on Methanol Diffusion in Zeolites Beta and MFI

المؤلفون: Cecil Botchway, Richard Tia, Evans Adei, Alexander O’Malley, Nelson Dzade, Carlos Hernandez-Tamargo, Nora de Leeuw

المصدر: Catalysts; Volume 10; Issue 11; Pages: 1342

مصطلحات موضوعية: methanol diffusion, zeolites, molecular dynamics, MTH reactions

وصف الملف: application/pdf

Relation: Catalytic Materials; https://dx.doi.org/10.3390/catal10111342

الاتاحة: https://doi.org/10.3390/catal10111342

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6

A DFT Study of Alkaline Earth Metal-Doped FAPbI3 (111) and (100) Surfaces

المؤلفون: Saeedeh Sarabadani Tafreshi, Maryam Raeisian Asl, Nora De Leeuw

المصدر: Molecules; Volume 28; Issue 1; Pages: 372

مصطلحات موضوعية: Chemistry (miscellaneous), Organic Chemistry, Drug Discovery, Molecular Medicine, Pharmaceutical Science, FAPbI3, perovskite solar cells, density functional theory, alkaline earth metals, doping, Physical and Theoretical Chemistry, Analytical Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f2f41dcc22ddc3bac006f0446f638d7f

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7

Academic Journal

Molecular Dynamics Simulations of Hydroxyapatite Nanopores in Contact with Electrolyte Solutions: The Effect of Nanoconfinement and Solvated Ions on the Surface Reactivity and the Structural, Dynamical, and Vibrational Properties of Water

المؤلفون: Devis Di Tommaso, Muthuramalingam Prakash, Thibault Lemaire, Marius Lewerenz, Nora De Leeuw, Salah Naili

المصدر: Crystals; Volume 7; Issue 2; Pages: 57

مصطلحات موضوعية: hydroxyapatite, nanoconfinement, electrolyte solution, molecular dynamics

وصف الملف: application/pdf

Relation: https://dx.doi.org/10.3390/cryst7020057

الاتاحة: https://doi.org/10.3390/cryst7020057

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8

AuCo nanoparticles: ordering, magnetisation, and morphology trends predicted by DFT

المؤلفون: Nora De Leeuw, Barbara Farkas

المصدر: Physical chemistry chemical physics : PCCP. 24(17)

مصطلحات موضوعية: Magnetics, General Physics and Astronomy, Anisotropy, Metal Nanoparticles, Cobalt, Gold, Physical and Theoretical Chemistry

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::637aa01d25ddab8c4dce18fc73b60534
https://pubmed.ncbi.nlm.nih.gov/35441635

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9

Catalytic reduction of carbon dioxide on the (001), (011), and (111) surfaces of TiC and ZrC: a computational study

المؤلفون: Francesc Viñes, Matthew Quesne, Charles Catlow, Francesc Illas, Nora De Leeuw, Fabrizio Silveri

مصطلحات موضوعية: General Energy, Physical and Theoretical Chemistry, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials

وصف الملف: application/pdf

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::860c90297ab18b8e17efaefe5aff7ad2
https://orca.cardiff.ac.uk/id/eprint/148925/1/acs.jpcc.1c10180.pdf

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10

Academic Journal

Identification of preferential sites for intra-molecular lysine-arginine derived advanced glycation end products formation in fibrillar type I collagen and their effect on the function of collagenous tissues: an all atom molecular dynamics approach

المؤلفون: Thomas, Collier, Anthony, Nash, Laurent, Bozec, Helen, Birch, Nora, De Leeuw

المصدر: Frontiers in Bioengineering and Biotechnology ; volume 4 ; ISSN 2296-4185

الاتاحة: http://dx.doi.org/10.3389/conf.fbioe.2016.01.02048

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11

Interaction of Hydrogen with Actinide Dioxide (011) Surfaces

المؤلفون: James Pegg, Mark Storr, Nora De Leeuw, Ashley Shields, David Scanlon

مصطلحات موضوعية: 010304 chemical physics, 0103 physical sciences, General Physics and Astronomy, Physical and Theoretical Chemistry, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f0be77c3d30040ff7d9059e75bd990ff
https://doi.org/10.26434/chemrxiv.9780596

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12

Academic Journal

Science outcomes from the use of Grid tools in the e-minerals project

المساهمون: The Pennsylvania State University CiteSeerX Archives

المصدر: http://www.ccp14.ac.uk/ccp/web-mirrors/crush/astaff/dove/publications/AHM_Science_2004.pdf.

وصف الملف: application/pdf

Relation: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1081.2791; http://www.ccp14.ac.uk/ccp/web-mirrors/crush/astaff/dove/publications/AHM_Science_2004.pdf

الاتاحة: http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.1081.2791
http://www.ccp14.ac.uk/ccp/web-mirrors/crush/astaff/dove/publications/AHM_Science_2004.pdf

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13

Interaction of Hydrogen with Actinide Dioxide (111) Surfaces

المؤلفون: James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::397d185130256b821ea008fefb9d8338
https://doi.org/10.26434/chemrxiv.7533359

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14

The Interaction of Hydrogen with Actinide Dioxide (111) Surfaces

المؤلفون: James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::a157e9ac35bf024c1937071ebc886b5d
https://doi.org/10.26434/chemrxiv.7533359.v1

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15

Noncollinear Relativistic DFT+U Calculations of Actinide Dioxide Surfaces

المؤلفون: James Pegg, Ashley E. Shields, Mark T. Storr, David Scanlon, Nora De Leeuw

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0475bf4484e5fa35292b6b8279cff1a2
https://doi.org/10.26434/chemrxiv.7159676

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16

Magnetic Structure of UO2 and NpO2 by First-Principle Methods

المؤلفون: James Pegg, Ashley E. Shields, Mark T. Storr, Andrew S. Wills, David Scanlon, Nora De Leeuw

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::37d9221e7a05827d242206912b9de2f7
https://doi.org/10.26434/chemrxiv.6859940.v2

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17

CO2 Electro-Reduction on Bio-Inspired Iron Sulfide Under Mild Conditions

المؤلفون: Alberto Roldan, Nora de Leeuw

المصدر: ECS Meeting Abstracts. :3027-3027

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::eb57643af0742e56cce3d8aa17d1d609
https://doi.org/10.1149/ma2016-02/40/3027

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18

A DFT Study of CO2-H2 Co-Adsorption on Ni/YSZ(111) for Solid Oxide Fuel Cell Applications

المؤلفون: Abdelaziz Essadek, Alberto Roldan Martinez, Nora de Leeuw

المصدر: ECS Meeting Abstracts. :410-410

URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::eaf9c6b95a8f8a7800950b25e3fa88c1
https://doi.org/10.1149/ma2016-01/4/410

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19

Academic Journal

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

المؤلفون: Donald Mkhonto, Phuti Ngoepe, Timothy Cooper, Nora de Leeuw

المصدر: Physics & Chemistry of Minerals; Aug2006, Vol. 33 Issue 5, p314-331, 18p

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