List of works - Erik C. Neyts

A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics

scientific article

A comparative study for the inactivation of multidrug resistance bacteria using dielectric barrier discharge and nano-second pulsed plasma.

scientific article

A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation

scholarly article in Carbon, vol. 49 no. 3, March 2011

A first principles study of p-type defects in LaCrO3.

scientific article published on 16 August 2017

Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors

scientific article published on 22 December 2015

Atomistic modelling of CVD synthesis of carbon nanotubes and graphene

scientific article

Atomistic simulations of graphite etching at realistic time scales.

scientific article published on 24 August 2017

Bond switching regimes in nickel and nickel–carbon nanoclusters

scholarly article by Erik C. Neyts et al published March 2010 in Chemical Physics Letters

Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations

scientific article published on 12 October 2010

Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study

article

Computer Modeling of Plasmas and Plasma-Surface Interactions

Computer Simulations for Processing Plasmas

Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials

article published in 2011

Computer simulations of plasma–biomolecule and plasma–tissue interactions for a better insight in plasma medicine

Correction: Plasma Catalysis: Synergistic Effects at the Nanoscale.

scientific article published on 19 January 2016

Defect Healing and Enhanced Nucleation of Carbon Nanotubes by Low-Energy Ion Bombardment

scientific article published in Physical Review Letters

Densification of thin a-C : H films grown from low-kinetic energy hydrocarbon radicals under the influence of H and C particle fluxes: a molecular dynamics study

Differences between Ultrananocrystalline and Nanocrystalline Diamond Growth: Theoretical Investigation of CxHySpecies at Diamond Step Edges

article by Maxie Eckert et al published September 2010 in Crystal Growth & Design

Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

scientific article published on 05 May 2016

Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments

scientific article published on 18 July 2017

Effect of hydrogen on the growth of thin hydrogenated amorphous carbon films from thermal energy radicals

article published in 2006

Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress

scientific article

Elucidating the effects of gas flow rate on an SF6inductively coupled plasma and on the silicon etch rate, by a combined experimental and theoretical investigation

Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium

scientific article published on 30 December 2019

Establishing Uniform Acceptance in Force Biased Monte Carlo Simulations

scientific article published on 22 May 2012

Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions

scientific article published on 22 May 2013

Free energy barriers from biased molecular dynamics simulations

scientific article published on 01 September 2020

Gas discharge plasmas and their applications

Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth: Experimental and theoretical study

article

Hampering Effect of Cholesterol on the Permeation of Reactive Oxygen Species through Phospholipids Bilayer: Possible Explanation for Plasma Cancer Selectivity

scientific article

How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching

scientific article published on 11 January 2017

Identification of a Unique Pyridinic FeN4Cx Electrocatalyst for N2 Reduction: Tailoring the Coordination and Carbon Topologies

scientific article published in 2022

Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study

article

Insights in the Plasma-Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field

scientific article published on 13 December 2011

Insights into the Growth of (Ultra)nanocrystalline Diamond by Combined Molecular Dynamics and Monte Carlo Simulations

Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: a reactive molecular dynamics investigation for plasma medicine

article

Macroscale computer simulations to investigate the chemical vapor deposition of thin metal-oxide films

Merging metadynamics into hyperdynamics: accelerated molecular simulations reaching time scales from microseconds to seconds.

scientific article published in October 2015

Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors

scientific article published on 01 August 2014

Modeling adatom surface processes during crystal growth: A new implementation of the Metropolis Monte Carlo algorithm

Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications

Modeling of the plasma chemistry and plasma–surface interactions in reactive plasmas

Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches.

scientific article published on 20 March 2018

Molecular Dynamics Simulations of the Growth of Thin A-C:H Films Under Additional Ion Bombardment: Influence of the Growth Species and the Ar+ Ion Kinetic Energy

Molecular Dynamics Simulations of the Sticking and Etch Behavior of Various Growth Species of (Ultra)Nanocrystalline Diamond Films

article

Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC

Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species

article

Molecular dynamics simulations of Cl+ etching on a Si(100) surface

article

Monte Carlo method for simulations of adsorbed atom diffusion on a surface

article published in 2006

Multi-level molecular modelling for plasma medicine

Numerical modeling for a better understanding of gas discharge plasmas

Numerical simulation of hydrocarbon plasmas for nanoparticle formation and the growth of nanostructured thin films

On the reaction behaviour of hydrocarbon species at diamond (1 0 0) and (1 1 1) surfaces: a molecular dynamics investigation

On the time scale associated with Monte Carlo simulations

scientific article published on 01 November 2014

PIC-MC simulation of an RF capacitively coupled Ar/H2 discharge

Particle-in-cell/Monte Carlo simulations of a low-pressure capacitively coupled radio-frequency discharge: Effect of adding H2 to an Ar discharge

Plasma Catalysis: Synergistic Effects at the Nanoscale.

scientific article

Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals

Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: A molecular dynamics study

Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires

scientific article published on 10 December 2012

Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers

scientific article published on 28 January 2021

Size-dependent strain and surface energies of gold nanoclusters

scientific article published on 2 December 2015

Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study

scientific article

Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations

scientific article published on 09 February 2016

Study of Atmospheric MOCVD of TiO2Thin Films by Means of Computational Fluid Dynamics Simulations

article

Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes.

scientific article published on 27 January 2017

The effect of hydrogen on the electronic and bonding properties of amorphous carbon

Theoretical Investigation of Grain Size Tuning during Prolonged Bias-Enhanced Nucleation

article

Thermodynamics at the nanoscale: phase diagrams of nickel–carbon nanoclusters and equilibrium constants for phase transitions

scientific article published on 01 September 2014

Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations.

scientific article published in March 2017

Two-dimensional WS2 nanoribbon deposition by conversion of pre-patterned amorphous silicon

scientific article published on 15 December 2016

Unraveling the deposition mechanism in a-C:H thin-film growth: A molecular-dynamics study for the reaction behavior of C3 and C3H radicals with a-C:H surfaces

van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces

scientific article published on 5 August 2016

List of works by Erik C. Neyts

A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics

A comparative study for the inactivation of multidrug resistance bacteria using dielectric barrier discharge and nano-second pulsed plasma.

A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation

A first principles study of p-type defects in LaCrO3.

Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursors

Atomistic modelling of CVD synthesis of carbon nanotubes and graphene

Atomistic simulations of graphite etching at realistic time scales.

Bond switching regimes in nickel and nickel–carbon nanoclusters

Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulations

Changing Chirality during Single-Walled Carbon Nanotube Growth: A Reactive Molecular Dynamics/Monte Carlo Study

Computer Modeling of Plasmas and Plasma-Surface Interactions

Computer Simulations for Processing Plasmas

Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials

Computer simulations of plasma–biomolecule and plasma–tissue interactions for a better insight in plasma medicine

Correction: Plasma Catalysis: Synergistic Effects at the Nanoscale.

Defect Healing and Enhanced Nucleation of Carbon Nanotubes by Low-Energy Ion Bombardment

Densification of thin a-C : H films grown from low-kinetic energy hydrocarbon radicals under the influence of H and C particle fluxes: a molecular dynamics study

Differences between Ultrananocrystalline and Nanocrystalline Diamond Growth: Theoretical Investigation of CxHySpecies at Diamond Step Edges

Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations

Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments

Effect of hydrogen on the growth of thin hydrogenated amorphous carbon films from thermal energy radicals

Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress

Elucidating the effects of gas flow rate on an SF6inductively coupled plasma and on the silicon etch rate, by a combined experimental and theoretical investigation

Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium

Establishing Uniform Acceptance in Force Biased Monte Carlo Simulations

Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions

Free energy barriers from biased molecular dynamics simulations

Gas discharge plasmas and their applications

Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth: Experimental and theoretical study

Hampering Effect of Cholesterol on the Permeation of Reactive Oxygen Species through Phospholipids Bilayer: Possible Explanation for Plasma Cancer Selectivity

How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching

Identification of a Unique Pyridinic FeN<sub>4</sub>C<sub><i>x</i></sub> Electrocatalyst for N<sub>2</sub> Reduction: Tailoring the Coordination and Carbon Topologies

Influence of internal energy and impact angle on the sticking behaviour of reactive radicals in thin a-C:H film growth: a molecular dynamics study

Insights in the Plasma-Assisted Growth of Carbon Nanotubes through Atomic Scale Simulations: Effect of Electric Field

Insights into the Growth of (Ultra)nanocrystalline Diamond by Combined Molecular Dynamics and Monte Carlo Simulations

Interaction of O and OH radicals with a simple model system for lipids in the skin barrier: a reactive molecular dynamics investigation for plasma medicine

Macroscale computer simulations to investigate the chemical vapor deposition of thin metal-oxide films

Merging metadynamics into hyperdynamics: accelerated molecular simulations reaching time scales from microseconds to seconds.

Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors

Modeling adatom surface processes during crystal growth: A new implementation of the Metropolis Monte Carlo algorithm

Modeling of plasma and plasma-surface interactions for medical, environmental and nano applications

Modeling of the plasma chemistry and plasma–surface interactions in reactive plasmas

Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches.

Molecular Dynamics Simulations of the Growth of Thin A-C:H Films Under Additional Ion Bombardment: Influence of the Growth Species and the Ar+ Ion Kinetic Energy

Molecular Dynamics Simulations of the Sticking and Etch Behavior of Various Growth Species of (Ultra)Nanocrystalline Diamond Films

Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC

Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy species

Molecular dynamics simulations of Cl+ etching on a Si(100) surface

Monte Carlo method for simulations of adsorbed atom diffusion on a surface

Multi-level molecular modelling for plasma medicine

Numerical modeling for a better understanding of gas discharge plasmas

Numerical simulation of hydrocarbon plasmas for nanoparticle formation and the growth of nanostructured thin films

On the reaction behaviour of hydrocarbon species at diamond (1 0 0) and (1 1 1) surfaces: a molecular dynamics investigation

On the time scale associated with Monte Carlo simulations

PIC-MC simulation of an RF capacitively coupled Ar/H2 discharge

Particle-in-cell/Monte Carlo simulations of a low-pressure capacitively coupled radio-frequency discharge: Effect of adding H2 to an Ar discharge

Plasma Catalysis: Synergistic Effects at the Nanoscale.

Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicals

Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: A molecular dynamics study

Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires

Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers

Size-dependent strain and surface energies of gold nanoclusters

Stability of Si epoxide defects in Si nanowires: a mixed reactive force field/DFT study

Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations

Study of Atmospheric MOCVD of TiO2Thin Films by Means of Computational Fluid Dynamics Simulations

Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes.

The effect of hydrogen on the electronic and bonding properties of amorphous carbon

Theoretical Investigation of Grain Size Tuning during Prolonged Bias-Enhanced Nucleation

Thermodynamics at the nanoscale: phase diagrams of nickel–carbon nanoclusters and equilibrium constants for phase transitions

Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations.

Two-dimensional WS2 nanoribbon deposition by conversion of pre-patterned amorphous silicon

Unraveling the deposition mechanism in a-C:H thin-film growth: A molecular-dynamics study for the reaction behavior of C3 and C3H radicals with a-C:H surfaces

van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces