An efficient way to model complex magnetite: Assessment of SCC-DFTB against DFT

Adsorption mechanism of different acyclovir concentrations on 1–2 nm sized magnetite nanoparticles: A molecular dynamics study

(2018) Atefeh-sadat Hosseini nasr et al.   JOURNAL OF MOLECULAR LIQUIDS

Water agglomerates on Fe3O4(001)

(2018) Matthias Meier et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Bulk-terminated or reconstructed Fe3O4(001) surface: water makes a difference

(2018) Hongsheng Liu et al.   Nanoscale

Modelling realistic TiO2 nanospheres: A benchmark study of SCC-DFTB against hybrid DFT

(2017) Daniele Selli et al.   JOURNAL OF CHEMICAL PHYSICS

Band Gap in Magnetite above Verwey Temperature Induced by Symmetry Breaking

(2017) Hongsheng Liu et al.   Journal of Physical Chemistry C

Magnetic nanoparticles coated with polyarabic acid demonstrate enhanced drug delivery and imaging properties for cancer theranostic applications

(2017) Maria Patitsa et al.   Scientific Reports

Comparative density functional theory and density functional tight binding study of 2-anthroic acid on TiO2

(2016) Sergei Manzhos   CHEMICAL PHYSICS LETTERS

Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2

(2016) Wenxuan Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atomic structure and stability of magnetite Fe 3 O 4 (001): An X-ray view

(2016) Björn Arndt et al.   SURFACE SCIENCE

Iron oxide surfaces

(2016) Gareth S. Parkinson   SURFACE SCIENCE REPORTS

Atomic Level Modeling of Extremely Thin Silicon-on-Insulator MOSFETs Including the Silicon Dioxide: Electronic Structure

(2015) Stanislav Markov et al.   IEEE TRANSACTIONS ON ELECTRON DEVICES

Adsorption of biomedical coating molecules, amino acids, and short peptides on magnetite (110)

(2015) Ulrich Aschauer et al.   JOURNAL OF CHEMICAL PHYSICS

SCC-DFTB parameters for simulating hybrid gold-thiolates compounds

(2015) Arnaud Fihey et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Reactions of Deuterated Methanol (CD3OD) on Fe3O4(111)

(2015) Zhisheng Li et al.   Journal of Physical Chemistry C

Adsorption of Formic Acid on the Fe3O4(001) Surface

(2015) Oscar Gamba et al.   Journal of Physical Chemistry C

Analysis of the Interaction of Surfactants Oleic Acid and Oleylamine with Iron Oxide Nanoparticles through Molecular Mechanics Modeling

(2015) Richard Anthony Harris et al.   LANGMUIR

A Density Functional Tight Binding Study of Acetic Acid Adsorption on Crystalline and Amorphous Surfaces of Titania

(2015) Sergei Manzhos et al.   MOLECULES

Recent progress on magnetic iron oxide nanoparticles: synthesis, surface functional strategies and biomedical applications

(2015) Wei Wu et al.   SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS

Density functional theory study on the interaction of CO with the Fe3O4(001) surface

(2014) Pengyan Xue et al.   APPLIED SURFACE SCIENCE

Density functional tight binding

(2014) M. Elstner et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Subsurface cation vacancy stabilization of the magnetite (001) surface

(2014) R. Bliem et al.   SCIENCE

Molecular dynamics study on iron oxide nanoparticles stabilised with Sebacic Acid and 1,10-Decanediol surfactants

(2013) R.A. Harris et al.   JOURNAL OF MOLECULAR STRUCTURE

DFT+U Study of Molecular and Dissociative Water Adsorptions on the Fe3O4(110) Surface

(2013) Xiaohu Yu et al.   Journal of Physical Chemistry C

Water Dissociation on Magnetite (001) Films

(2013) Shuming Liu et al.   Journal of Physical Chemistry C

X-ray Photoemission and Density Functional Theory Study of the Interaction of Water Vapor with the Fe3O4(001) Surface at Near-Ambient Conditions

(2013) T. Kendelewicz et al.   Journal of Physical Chemistry C

A theoretical study of the optical properties of nanostructured TiO2

(2013) Valeria C Fuertes et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Self-consistent-charge density-functional tight-binding molecular dynamics simulations of amorphous TiO2 growth

(2013) Grygoriy A. Dolgonos   SURFACE SCIENCE

Biological applications of magnetic nanoparticles

(2012) Miriam Colombo et al.   CHEMICAL SOCIETY REVIEWS

Structural, Electronic, and Mechanical Properties of Single-Walled Chrysotile Nanotube Models

(2012) Maicon P. Lourenço et al.   Journal of Physical Chemistry C

Ordered Array of Single Adatoms with Remarkable Thermal Stability:Au/Fe3O4(001)

(2012) Zbyněk Novotný et al.   PHYSICAL REVIEW LETTERS

Density-functional tight binding-an approximate density-functional theory method

(2012) Gotthard Seifert et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Room Temperature Water Splitting at the Surface of Magnetite

(2011) Gareth S. Parkinson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Positive antiphase boundary domain wall magnetoresistance in Fe3O4(110) heteroepitaxial films

(2011) R. G. S. Sofin et al.   PHYSICAL REVIEW B

Bulk and Surface Properties of Rutile TiO2from Self-Consistent-Charge Density Functional Tight Binding

(2010) H. Fox et al.   Journal of Chemical Theory and Computation

Coverage-Dependent Adsorption Mode of Water on Fe3O4(001): Insights from First Principles Calculations

(2010) Narasimham Mulakaluri et al.   Journal of Physical Chemistry C

An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium

(2009) Grygoriy Dolgonos et al.   Journal of Chemical Theory and Computation

Adsorption of Phosphonic Acid at the TiO2 Anatase (101) and Rutile (110) Surfaces

(2009) Regina Luschtinetz et al.   Journal of Physical Chemistry C

Progress in the preparation of magnetic nanoparticles for applications in biomedicine

(2009) A G Roca et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Partial Dissociation of Water onFe3O4(001): Adsorbate Induced Charge and Orbital Order

(2009) Narasimham Mulakaluri et al.   PHYSICAL REVIEW LETTERS

Magnetic nanoparticles in MR imaging and drug delivery☆

(2008) C SUN et al.   ADVANCED DRUG DELIVERY REVIEWS

Magnetic Iron Oxide Nanoparticles: Synthesis, Stabilization, Vectorization, Physicochemical Characterizations, and Biological Applications

(2008) Sophie Laurent et al.   CHEMICAL REVIEWS

A combined DFT/LEED-approach for complex oxide surface structure determination: Fe3O4(001)

(2008) R. Pentcheva et al.   SURFACE SCIENCE