A Perspective on Modelling Metallic Magnetic Nanoparticles in Biomedicine: From Monometals to Nanoalloys and Ligand-Protected Particles

por Farkaš, Barbara, de Leeuw, Nora H.
Publicado 2021

Predicting the Membrane Permeability of Fentanyl and Its Analogues by Molecular Dynamics Simulations

por Faulkner, Christopher, de Leeuw, Nora H.
Publicado 2021

A DFT Study of Ruthenium fcc Nano-Dots: Size-Dependent Induced Magnetic Moments

por Ungerer, Marietjie J., de Leeuw, Nora H.
Publicado 2023

Adsorption and Desulfurization Mechanism of Thiophene on Layered FeS(001), (011), and (111) Surfaces: A Dispersion-Corrected Density Functional Theory Study

por Dzade, Nelson Y., de Leeuw, Nora H.
Publicado 2017

Exploring the Redox Properties of the Low-Miller Index Surfaces of Copper Tungstate (CuWO(4)): Evaluating the Impact of the Environmental Conditions on the Water Splitting and Carb...

por Chu, Xuan, Santos-Carballal, David, de Leeuw, Nora H.
Publicado 2023

Structures and Properties of As(OH)(3) Adsorption Complexes on Hydrated Mackinawite (FeS) Surfaces: A DFT-D2 Study

por Dzade, Nelson Y., Roldan, Alberto, de Leeuw, Nora H.
Publicado 2017

A DFT Mechanistic Study on Base-Catalyzed Cleavage of the β-O-4 Ether Linkage in Lignin: Implications for Selective Lignin Depolymerization

por Mensah, Mary, Tia, Richard, Adei, Evans, de Leeuw, Nora H.
Publicado 2022

A DFT Study of Alkaline Earth Metal-Doped FAPbI(3) (111) and (100) Surfaces

por RaeisianAsl, Maryam, Sarabadani Tafreshi, Saeedeh, de Leeuw, Nora H.
Publicado 2023

A Review of Theoretical Studies on Carbon Monoxide Hydrogenation via Fischer–Tropsch Synthesis over Transition Metals

por Jamaati, Maryam, Torkashvand, Mostafa, Sarabadani Tafreshi, Saeedeh, de Leeuw, Nora H.
Publicado 2023

ForceGen: atomic covalent bond value derivation for Gromacs

por Nash, Anthony, Collier, Thomas, Birch, Helen L., de Leeuw, Nora H.
Publicado 2017

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

por Farkaš, Barbara, Perry, Christopher B., Jones, Glenn, de Leeuw, Nora H.
Publicado 2020

Understanding the Interactions between Triolein and Cosolvent Binary Mixtures Using Molecular Dynamics Simulations

por Nyepetsi, Maipelo, Mbaiwa, Foster, Oyetunji, Olayinka A., de Leeuw, Nora H.
Publicado 2022

Preferential sites for intramolecular glucosepane cross-link formation in type I collagen: A thermodynamic study

por Collier, Thomas A., Nash, Anthony, Birch, Helen L., de Leeuw, Nora H.
Publicado 2015

Intra-molecular lysine-arginine derived advanced glycation end-product cross-linking in Type I collagen: A molecular dynamics simulation study

por Collier, Thomas A., Nash, Anthony, Birch, Helen L., de Leeuw, Nora H.
Publicado 2016

Atomistic Molecular Dynamics Simulations of Propofol and Fentanyl in Phosphatidylcholine Lipid Bilayers

por Faulkner, Christopher, Santos-Carballal, David, Plant, David F., de Leeuw, Nora H.
Publicado 2020

Lysine–arginine advanced glycation end‐product cross‐links and the effect on collagen structure: A molecular dynamics study

por Nash, Anthony, Noh, Sang Young, Birch, Helen L., de Leeuw, Nora H.
Publicado 2020

Supercomputing modelling of advanced materials: preface

por Catlow, C. Richard A., De Leeuw, Nora H., Michaelides, Angelos, Woodley, Scott M.
Publicado 2023

Advances in Sustainable Catalysis: A Computational Perspective

por Quesne, Matthew G., Silveri, Fabrizio, de Leeuw, Nora H., Catlow, C. Richard A.
Publicado 2019

Modelling water diffusion in plasticizers: development and optimization of a force field for 2,4-dinitroethylbenzene and 2,4,6-trinitroethylbenzene

por Richards, Lisa A., Nash, Anthony, Willetts, Andrew, Entwistle, Chris, de Leeuw, Nora H.
Publicado 2018

Recalibrating the calcium trap in amino acid carboxyl groups via classical molecular dynamics simulations

por Koskamp, Janou A., Ruiz Hernandez, Sergio E., de Leeuw, Nora H., Wolthers, Mariette
Publicado 2022