2021
Plasma-Catalytic Ammonia Reforming of Methane over Cu-Based Catalysts for the Production of HCN and H2 at Reduced TemperatureYi Y., Wang X., Jafarzadeh A., Wang L, Liu P., He B., Yan J. Zhang R., Zhang H., Liu X., Guo H., Neyts E. C., Bogaerts A.
ACS Catal 11, 1765 (2021)
Effect of chemical modification on electronic transport properties of carbyne
Berdiyorov G. R., Khalilov U., Hamoudi H., Neyts E. C.
J Comput Electr (2021) DOI 10.1007/s10825-020-01639-7
Reactive plasma cleaning and restoration of transition metal dichalcogenide monolayers
Marinov D., de Marneffe J. F., Smets Q., Arutchelvan G., Bal K. M., Voronina E., Rakhimova T., Mankelevich Y., El Kazzi S., Mehta A. K., Wyndaele P-J., Heyne M. H., Zhang J., With P. C., Banerjee S., Neyts E. C., Asselberghs I., Lin D., De Gendt S.
npj 2D Materials and Applications 5, 17 (2021)
Entropic and enthalpic factors determining the thermodynamics and kinetics of carbon segregation from transition metal nanoparticles
Fukuhara S., Bal K.M., Neyts E.C., Shibuta Y.
Carbon 171, 806 (2021)
Mechanisms of selective nanocarbon synthesis inside carbon nanotubes
Khalilov U., Neyts E.C.
Carbon 171, 72 (2021)
On the kinetics and equilibria of plasma-based dry reforming of methane
Uytdenhouwen Y, Bal K, Neyts E, Meynen V, Cool P, Bogaerts A
Chem Eng J 405, 126630 (2021)
2020
Free energy barriers from biased molecular dynamics simulationsBal K.M., Fukuhara S., Shibuta Y., Neyts E.C.
J Chem Phys 153, 114118 (2020).
Predicted Influence of Plasma Activation on Nonoxidative Coupling of Methane on Transition Metal Catalysts
Engelmann Y, Mehta P, Neyts EC, Schneider WF, Bogaerts A
ACS Sustainable Chem Eng 8, 6043–6054 (2020).
Activation of CO2 on Copper Surfaces: The Synergy between Electric Field, Surface Morphology, and Excess Electrons
Jafarzadeh A., Bal K.M., Bogaerts A., Neyts E.C.
J Phys Chem C 124, 6747 (2020).
Accelerated molecular dynamics simulation of large systems with parallel collective variable-driven hyperdynamics
Fukuhara S., Bal K.M., Neyts E.C., Shibuta Y.
Comp Mater Sci 177, 109581 (2020).
Ensemble-Based Molecular Simulation of Chemical Reactions under Vibrational Nonequilibrium
Bal K.M., Bogaerts A., Neyts E.C.
J Phys Chem Lett 11, 401 (2020).
Effect of van der Waals interactions on the adhesion strength at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study
Grubova I.Y., Surmeneva M.A., Surmenev R.A., Neyts E.C.
RSC advances 10, 37800 (2020).
Modeling the Physicochemical Properties of Natural Deep Eutectic Solvents
Kovács A., Neyts E.C., Cornet I., Wijnants M., Billen P.
ChemSusChem 13, 3789 (2020).
Direct oxidation of methane to methanol on Co embedded N-doped graphene: Comparing the role of N2O and O2 as oxidants
Nematollahi P., Neyts E.C.
Appl Catal A-Gen 602, 117716 (2020).
2019
Direct methane conversion to methanol on M and MN4 embedded graphene (M = Ni and Si): a comparative DFT studyNematollahi P., Neyts E.C.
Appl Surf Sci 496, 143618 (2019).
Catalyzed growth of encapsulated carbyne
Khalilov U., Vets C., Neyts E.C.
Carbon 153, 1 (2019).
Special Issue on future directions in plasma nanoscience
Neyts E.C.
Front Chem Sci Eng 13, 199 (2019).
How process parameters and packing materials tune chemical equilibrium and kinetics in plasma-based CO2 conversion
Uytdenhouwen Y., Bal K., Michielsen I., Neyts E., Meynen V., Cool P., Bogaerts A.
Chem Eng J 372, 1253 (2019).
A route towards the fabrication of 2D heterostructures using atomic layer etching combined with selective conversion
Heyne M.H., Marinov D., Braithwaite N., Goodyear A., de Marneffe J.-F., Cooke M., Radu I., Neyts E.C., De Gendt S.
2D Mater 6, 035030 (2019).
Molecular dynamics simulations of initial Pd and PdO nanocluster growth in a magnetron gas aggregation source
Brault P., Chamorro-Coral W., Chuon S., Caillard A., Bauchire J.-M., Baranton S., Coutanceau C., Neyts E.
Front Chem Sci Eng 13, 324 (2019).
Overcoming Old Scaling Relations and Establishing New Correlations in Catalytic Surface Chemistry: Combined Effect of Charging and Doping
Bal K.M., Neyts E.C.
J Phys Chem C 123, 6141 (2019).
CO2 activation on TiO2-supported Cu5 and Ni5 nanoclusters : effect of plasma-induced surface charging
Jafarzadeh A., Bal K.M., Bogaerts A., Neyts E.C.
J Phys Chem C 123, 6516 (2019).
Molecular evidence for feedstock-dependent nucleation mechanisms of CNTs
Khalilov U., Vets C., Neyts E.C.
Nanoscale Horiz. 4, 674 (2019).
Effects of silicon doping on strengthening adhesion at the interface of the hydroxyapatite-titanium biocomposite : a first-principles study
Grubova I.Y., Surmeneva M.A., Huygh S., Surmenev R.A., Neyts E.C.
Comp Mater Sci 159, 228 (2019).
2018
Thermal recrystallization of short-range ordered WS2 filmsHeyne M.H., de Marneffe J.-F., Radu I., Neyts E.C., De Gendt S.
J Vac Sci Technol A 36, 05g501 (2018).
Understanding the Effect of Iodide Ions on the Morphology of Gold Nanorods
Amini M.N., Altantzis T., Lobato I., Grzelczak M., Sánchez-Iglesias A., Van Aert S., Liz-Marzán L.M., Partoens B., Bals S., Neyts E.C.
Part Part Syst Char 35, 1800051 (2018).
Mechanisms of elementary hydrogen ion-surface interactions during multilayer graphene etching at high surface temperature as a function of flux
Aussems D.U.B., Bal K.M., Morgan T.W., van de Sanden M.C.M., Neyts E.C.
Carbon 137, 527 (2018).
Enhancement of plasma generation in catalyst pores with different shapes
Zhang Y.-R., Neyts E.C., Bogaerts A.
Plasma Sources Sci T 27, 055008 (2018).
High Coke Resistance of a TiO2 Anatase (001) Catalyst Surface during Dry Reforming of Methane
Huygh S., Bogaerts A., Bal K.M., Neyts E.C.
J Phys Chem C 122, 9389 (2018).
Plasma Technology: An Emerging Technology for Energy Storage
Bogaerts A., Neyts E.C.
Acs Energy Lett 3, 1013 (2018).
The conversion mechanism of amorphous silicon to stoichiometric WS2
Heyne M.H., de Marneffe J.-F., Nuytten T., Meersschaut J., Conard T., Caymax M., Radu I., Delabie A., Neyts E.C., De Gendt S.
J Mater Chem C 6, 4122 (2018).
Modelling molecular adsorption on charged or polarized surfaces: a critical flaw in common approaches
Bal K.M., Neyts E.C.
Phys Chem Chem Phys 20, 8456 (2018).
The role of healed N-vacancy defective BC2N sheet and nanotube by NO molecule in oxidation of NO and CO gas molecules
Nematollahi P., Esrafili M.D., Neyts E.C.
Surf Sci 672-673, 39 (2018).
Effect of plasma-induced surface charging on catalytic processes: application to CO2 activation
Bal K.M., Huygh S., Bogaerts A., Neyts E.C.
Plasma Sources Sci T 27, 024001 (2018).
Catalyst preparation with plasmas : how does it work?
Wang Z., Zhang Y., Neyts E.C., Cao X., Zhang X., Jang B.W.-L., Liu C.-jun
Acs Catal 8, 2093 (2018).
A comparative DFT study on CO oxidation reaction over Si-doped BC2N nanosheet and nanotube
Nematollahi P., Neyts E.C.
Appl Surf Sci 439, 934 (2018).
Atomistic simulations of plasma catalytic processes
Neyts E.C.
Front Chem Sci Eng 12, 145 (2018).
2017
The formation of Cr2O3 nanoclusters over graphene sheet and carbon nanotubesDabaghmanesh S., Neek-Amal M., Partoens B., Neyts E.C.
Chem Phys Lett 687, 188 (2017).
Atomistic simulations of graphite etching at realistic time scales
Aussems D.U.B., Bal K. M., Morgan T.W., van de Sanden M.C.M., Neyts E.C.
Chem Sci 8, 7160 (2017).
A first principles study of p-type defects in LaCrO3
Dabaghmanesh S., Sarmadian N., Neyts E.C., Partoens B.
Phys Chem Chem Phys 19, 22870 (2017).
Effect of head group and lipid tail oxidation in the cell membrane revealed through integrated simulations and experiments
Yusupov M., Wende K., Kupsch S., Neyts E.C., Reuter S., Bogaerts A.
Sci Rep-Uk 7, 5761 (2017).
Density functional theory study of interface interactions in hydroxyapatite/rutile composites for biomedical applications
Grubova I.Y., Surmeneva M.A., Huygh S., Surmenev R.A., Neyts E.C.
J Phys Chem C 121, 15687 (2017).
Stabilities of bimetallic nanoparticles for chirality-selective carbon nanotube growth and the effect of carbon interstitials
Vets C., Neyts E.C.
J Phys Chem C 121, 15430 (2017).
A DFT study of H-dissolution into the bulk of a crystalline Ni(111) surface: a chemical identifier for the reaction kinetics
Shirazi M., Bogaerts A., Neyts E.C.
Phys Chem Chem Phys 19, 19150 (2017).
Toward the Understanding of Selective Si Nano-Oxidation by Atomic Scale Simulations
Khalilov U., Bogaerts A., Neyts E.C.
Accounts Chem Res 50, 796 (2017).
Phosphatidylserine flip-flop induced by oxidation of the plasma membrane: a better insight by atomic scale modeling
Razzokov J., Yusupov M., Vanuytsel S., Neyts E.C., Bogaerts A.
Plasma Process Polym 14, 1700013 (2017).
Nanoscale mechanisms of CNT growth and etching in plasma environment
Khalilov U., Bogaerts A., Hussain S., Kovacevic E., Brault P., Boulmer-Leborgne C., Neyts E.C.
J Phys D Appl Phys 50, 184001 (2017).
Concurrent effects of wafer temperature and oxygen fraction on cryogenic silicon etching with SF6/O2 plasmas
Tinck S., Tillocher T., Georgieva V., Dussart R., Neyts E., Bogaerts A.
Plasma Process Polym 14, 1700018 (2017).
Atomic-scale mechanisms of plasma-assisted elimination of nascent base-grown carbon nanotubes
Khalilov U., Bogaerts A., Neyts E.C.
Carbon 118, 452 (2017).
Mechanisms of Peptide Oxidation by Hydroxyl Radicals: Insight at the Molecular Scale
Verlackt C.C.W., Van Boxem W., Dewaele D., Lemière F., Sobott F., Benedikt J., Neyts E.C., Bogaerts A.
J Phys Chem C 121, 5787 (2017).
Atomic scale behavior of oxygen-based radicals in water
Verlackt C.C.W., Neyts E.C., Bogaerts A.
J Phys D Appl Phys 50, 11LT01 (2017).
Synergistic effect of electric field and lipid oxidation on the permeability of cell membranes
Yusupov M., Van der Paal J., Neyts E.C., Bogaerts A.
Bba-Gen Subjects 1861, 839 (2017).
Sulfur-alloyed Cr2O3: a new p-type transparent conducting oxide host
Dabaghmanesh S., Saniz R., Neyts E., Partoens B.
Rsc Adv 7, 4453 (2017).
Hampering Effect of Cholesterol on the Permeation of Reactive Oxygen Species through Phospholipids Bilayer: Possible Explanation for Plasma Cancer Selectivity
Van der Paal J., Verheyen C., Neyts E.C., Bogaerts A.
Sci Rep-Uk 7, 39526 (2017).
DFT study of Ni-catalyzed plasma dry reforming of methane
Shirazi M., Neyts E.C., Bogaerts A.
Appl Catal B-Environ 205, 605 (2017).
How the alignment of adsorbed ortho H pairs determines the onset of selective carbon nanotube etching
Khalilov U., Bogaerts A., Xu B., Kato T., Kaneko T., Neyts E.C.
Nanoscale 9, 1653 (2017).
Two-dimensional WS2 nanoribbon deposition by conversion of pre-patterned amorphous silicon
Heyne M.H., de Marneffe J.-F., Delabie A., Caymax M., Neyts E.C., Radu I., Huyghebaert C., De Gendt S.
Nanotechnology 28, 04LT01 (2017).
Effect of electric fields on plasma catalytic hydrocarbon oxidation from atomistic simulations
Neyts E.C., Bal K.M.
Plasma Process Polym 14, e1600158 (2017).
Molecular Dynamics Simulations for Plasma-Surface Interactions
Neyts E.C., Brault P.
Plasma Process Polym 14, 1600145 (2017).
2016
Influence of the Material Dielectric Constant on Plasma Generation inside Catalyst PoresZhang Y.-R., Neyts E.C., Bogaerts A.
J Phys Chem C 120, 25923 (2016).
Plasma–liquid interactions: a review and roadmap
Bruggeman P.J., Kushner M.J., Locke B.R., Gardeniers J.G.E., Graham W.G., Graves D.B., Hofman-Caris R.C.H.M., Maric D., Reid J.P., Ceriani E., Fernandez Rivas D., Foster J.E., Garrick S.C., Gorbanev Y., Hamaguchi S., Iza F., Jablonowski H., Klimova E., Kolb J., Krcma F., Lukes P., Machala Z., Marinov I., Mariotti D., Mededovic Thagard S., Minakata D., Neyts E.C., Pawlat J., Petrovic Z.L., Pflieger R., Reuter S., Schram D.C., Schröter S., Shiraiwa M., Tarabová B., Tsai P.A., Verlet J.R.R., von Woedtke T., Wilson K.R., Yasui K., Zvereva G.
Plasma Sources Sci T 25, 053002 (2016).
How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001)
Huygh S., Bogaerts A., Neyts E.C.
J Phys Chem C 120, 21659 (2016).
Elucidating the effects of gas flow rate on an SF6 inductively coupled plasma and on the silicon etch rate, by a combined experimental and theoretical investigation
Tinck S., Tillocher T., Dussart R., Neyts E.C., Bogaerts A.
J Phys D Appl Phys 49, 385201 (2016).
Van der Waals density functionals applied to corundum-type sesquioxides : bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces
Dabaghmanesh S., Neyts E.C., Partoens B.
Phys Chem Chem Phys 18, 23139 (2016).
Direct observation of realistic-temperature fuel combustion mechanisms in atomistic simulations
Bal K.M., Neyts E.C.
Chem Sci 7, 5280 (2016).
Structural modification of P-glycoprotein induced by OH radicals: Insights from atomistic simulations
Khosravian N., Kamaraj B., Neyts E.C., Bogaerts A.
Sci Rep-Uk 6, 19466 (2016).
Multilayer MoS2 growth by metal and metal oxide sulfurization
Heyne M.H., Chiappe D., Meersschaut J., Nuytten T., Conard T., Bender H., Huyghebaert C., Radu I.P., Caymax M., de Marneffe J.F., Neyts E.C., De Gendt S.;
J Mater Chem C 4, 1295 (2016).
Selective Plasma Oxidation of Ultrasmall Si Nanowires
Khalilov U., Yusupov M., Bogaerts A., Neyts E.C.
J Phys Chem C 120, 472 (2016).
Multi-level molecular modelling for plasma medicine
Bogaerts A., Khosravian N., Van der Paal J., Verlackt C.C.W., Yusupov M., Kamaraj B., Neyts E.C.
J Phys D Appl Phys 49, 054002 (2016).
Can plasma be formed in catalyst pores? A modeling investigation
Zhang Y.-R., Van Laer K., Neyts E.C., Bogaerts A.
Appl Catal B-Environ 185, 56 (2016).
Size-dependent strain and surface energies of gold nanoclusters
Ali S., Myasnichenko V.S., Neyts E.C.
Phys Chem Chem Phys 18, 792 (2016).
Plasma-Surface Interactions in Plasma Catalysis
Neyts E.C.
Plasma Chem Plasma P 36, 185 (2016).
Effect of lipid peroxidation on membrane permeability of cancer and normal cells subjected to oxidative stress
Van der Paal J., Neyts E.C., Verlackt C.C.W., Bogaerts A.
Chem Sci 7, 489 (2016).
Multi-level molecular modelling for plasma medicine
Bogaerts A., Khosravian N., Van der Paal J., Verlackt C.C.W., Yusupov M., Kamaraj B., Neyts E.C.
J Phys D Appl Phys 49, 054002 (2016).
2015
Atomic scale simulation of carbon nanotube nucleation from hydrocarbon precursorsKhalilov U., Bogaerts A., Neyts E.C.
Nat Commun 6, 10306 (2015).
Plasma Catalysis: Synergistic Effects at the Nanoscale
Neyts E.C., Ostrikov K.K., Sunkara M.K., Bogaerts A.
Chem Rev 115, 13408 (2015).
Atomic-scale insight into the interactions between hydroxyl radicals and DNA in solution using the ReaxFF reactive force field
Verlackt C.C.W., Neyts E.C., Jacob T., Fantauzzi D., Golkaram M., Shin Y.-K., van Duin A.C.T., Bogaerts A.
New J Phys 17, 103005 (2015).
A comparative study for the inactivation of multidrug resistance bacteria using dielectric barrier discharge and nano-second pulsed plasma
Hoon Park J., Kumar N., Hoon Park D., Yusupov M., Neyts E.C., Verlackt C.C.W., Bogaerts A., Ho Kang M., Sup Uhm H., Ha Choi E., Attri P.;
Sci Rep-Uk 5, 13849 (2015).
Merging Metadynamics into Hyperdynamics: Accelerated Molecular Simulations Reaching Time Scales from Microseconds to Seconds
Bal K.M., Neyts E.C.
J Chem Theory Comput 11, 4545 (2015).
Plasmas for enhanced catalytic processes (ISPCEM 2014)
Nozaki T., Neyts E.C., Sankaran M., Ostrikov K.(K.), Liu C.-J.
Catal Today 256, 1 (2015).
The role of ions in plasma catalytic carbon nanotube growth : a review
Neyts E.C.
Front Chem Sci Eng 9, 154 (2015).
Kinetics of energy selective Cs encapsulation in single-walled carbon nanotubes for damage-free and position-selective doping
Kato T., Neyts E.C., Abiko Y., Akama T., Hatakeyama R., Kaneko T.
J Phys Chem C 119, 11903 (2015).
Nanoscale thermodynamic aspects of plasma catalysis
Neyts E.C., Ostrikov K.(K.)
Catal Today 256, 23 (2015).
Structural modification of the skin barrier by OH radicals : a reactive molecular dynamics study for plasma medicine
Van der Paal J., Verlackt C.C., Yusupov M., Neyts E.C., Bogaerts A.
J Phys D Appl Phys 48, 155202 (2015).
Molecular dynamics simulations of supported metal nanocatalyst formation by plasma sputtering
Brault P., Neyts E.C.
Catal Today 256, 3 (2015).
Thermal conductivity of titanium nitride/titanium aluminum nitride multilayer coatings deposited by lateral rotating cathode arc
Samani M.K., Ding X.Z., Khosravian N., Amin-Ahmadi B., Yi Y., Chen G., Neyts E.C., Bogaerts A., Tay B.K.
Thin Solid Films 578, 133 (2015).
Adsorption of C and CHx radicals on anatase (001) and the influence of oxygen vacancies
Huygh S., Neyts E.C.
J Phys Chem C 119, 4908 (2015).
Integrated atomistic chemical imaging and reactive force field molecular dynamic simulations on silicon oxidation
Dumpala S., Broderick S.R., Khalilov U., Neyts E.C., van Duin A.C.T., Provine J., Howe R.T., Rajan K.
Appl Phys Lett 106, 011602 (2015).
How do plasma-generated OH radicals react with biofilm components? Insights from atomic scale simulations
Khosravian N., Bogaerts A., Huygh S., Yusupov M., Neyts E.C.
Biointerphases 10, 029501 (2015).
Inactivation of the endotoxic biomolecule lipid A by oxygen plasma species : a reactive molecular dynamics study
Yusupov M., Neyts E.C., Verlackt C.C., Khalilov U., van Duin A.C.T., Bogaerts A.
Plasma Process Polym 12, 162 (2015).
Efficient amorphous platinum catalyst cluster growth on porous carbon : a combined molecular dynamics and experimental study
Xie L., Brault P., Coutanceau C., Bauchire J.-M., Caillard A., Baranton S., Berndt J., Neyts E.C.
Appl Catal B-Environ 162, 21 (2015).
2014
On the time scale associated with Monte Carlo simulationsBal K.M., Neyts E.C.
J Chem Phys 141, 204104 (2014).
Fluorinesilicon surface reactions during cryogenic and near room temperature etching
Tinck S., Neyts E.C., Bogaerts A.
J Phys Chem C 118, 30315 (2014).
Reactive molecular dynamics simulations for a better insight in plasma medicine
Bogaerts A., Yusupov M., Van der Paal J., Verlackt C.C.W., Neyts E.C.
Plasma Process Polym 11, 1156 (2014).
Development of a ReaxFF reactive force field for intrinsic point defects in titanium dioxide
Huygh S., Bogaerts A., van Duin A.C.T., Neyts E.C.
Comp Mater Sci 95, 579 (2014).
Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions
Bogaerts, E. A., Neyts E.C.
Nanoscale 6, 11981 (2014).
Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions
Engelmann Y., Bogaerts A., Neyts E.C.
Nanoscale 6, 11981 (2014).
Computer simulations of plasmabiomolecule and plasmatissue interactions for a better insight in plasma medicine
Neyts E.C., Yusupov M., Verlackt C.C., Bogaerts A.
J Phys D Appl Phys 47, 293001 (2014).
Ion irradiation for improved graphene network formation in carbon nanotube growth
Neyts E.C., Bogaerts A.
Carbon 77, 790 (2014).
Microscopic mechanisms of vertical graphene and carbon nanotube cap nucleation from hydrocarbon growth precursors
Khalilov U., Bogaerts A., Neyts E.C.
Nanoscale 6, 9206 (2014).
Special issue on fundamentals of plasmasurface interactions
Bogaerts A., Neyts E.C., Rousseau A.
J Phys D Appl Phys 47, 220301 (2014).
Understanding polyethylene surface functionalization by an atmospheric He/O2 plasma through combined experiments and simulations
Dufour T., Minnebo J., Abou Rich S., Neyts E.C., Bogaerts A., Reniers F.
J Phys D Appl Phys 47, 224007 (2014).
Understanding plasma catalysis through modelling and simulation : a review
Neyts E.C., Bogaerts A.
J Phys D Appl Phys 47, 224010 (2014).
Incorporation of fluorescent dyes in atmospheric pressure plasma coatings for in-line monitoring of coating homogeneity
Somers W., Dubreuil M.F., Neyts E.C., Vangeneugden D., Bogaerts A.
Plasma Process Polym 11, 678 (2014).
Interactions of plasma species on nickel catalysts : a reactive molecular dynamics study on the influence of temperature and surface structure
Somers W., Bogaerts A., van Duin A.C.T., Neyts E.C.
Appl Catal B-Environ 154, 1 (2014).
Reactive molecular dynamics simulations of oxygen species in a liquid water layer of interest for plasma medicine
Yusupov M., Neyts E.C., Simon P., Berdiyorov G., Snoeckx R., van Duin A.C.T., Bogaerts A.
J Phys D Appl Phys 47, 025205 (2014).
Algemene chemie : van atomen tot thermodynamica
Neyts E
Acco, Leuven, 317 p.(2014) .
2013
On the low-temperature growth mechanism of single walled carbon nanotubes in plasma enhanced chemical vapor depositionShariat M., Shokri B., Neyts E.C.
Chem Phys Lett 590, 131 (2013).
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
Van der Paal J., Aernouts S., van Duin A.C.T., Neyts E.C., Bogaerts A.
J Phys D Appl Phys 46, 395201 (2013).
Plasma enhanced growth of single walled carbon nanotubes at low temperature : a reactive molecular dynamics simulation
Shariat M., Hosseini S.I., Shokri B., Neyts E.C.
Carbon 65, 269 (2013).
Stability of Si epoxide defects in Si nanowires : a mixed reactive force field/DFT study
Schoeters B., Neyts E.C., Khalilov U., Pourtois G., Partoens B.
Phys Chem Chem Phys 15, 15091 (2013).
Plasma nanoscience : from nano-solids in plasmas to nano-plasmas in solids
Ostrikov K., Neyts E.C., Meyyappan M.
Adv Phys 62, 113 (2013).
Atomistic modelling of CVD synthesis of carbon nanotubes and graphene
Elliott J.A., Shibuta Y., Amara H., Bichara C., Neyts E.C.
Nanoscale 5, 6662 (2013).
Formation of single layer graphene on nickel under far-from-equilibrium high flux conditions
Neyts E.C., van Duin A.C.T., Bogaerts A.
Nanoscale 5, 7250 (2013).
New mechanism for oxidation of native silicon oxide
Khalilov U., Pourtois G., Huygh S., van Duin A.C.T., Neyts E.C., Bogaerts A.
J Phys Chem C 117, 9819 (2013).
Temperature influence on the reactivity of plasma species on a nickel catalyst surface : an atomic scale study
Somers W., Bogaerts A., van Duin A.C.T., Huygh S., Bal K.M., Neyts E.C.
Catal Today 211, 131 (2013).
Plasma-induced destruction of bacterial cell wall components : a reactive molecular dynamics simulation
Yusupov M., Bogaerts A., Huygh S., Snoeckx R., van Duin A.C.T., Neyts E.C.
J Phys Chem C 117, 5993 (2013).
Defect healing and enhanced nucleation of carbon nanotubes by low-energy ion bombardment
Neyts E.C., Ostrikov K., Han Z.J., Kumar S., van Duin A.C.T., Bogaerts A.
Phys Rev Lett 110, 065501 (2013).
Combining molecular dynamics with Monte Carlo simulations : implementations and applications
Neyts E.C., Bogaerts A.
Theor Chem Acc 132, 1320 (2013).
Reactive molecular dynamics simulations on SiO2-coated ultra-small Si-nanowires
Khalilov U., Pourtois G., Bogaerts A., van Duin A.C.T., Neyts E.C.
Nanoscale 5, 719 (2013).
2012
Modeling of plasma and plasma-surface interactions for medical, environmental and nano applicationsBogaerts A., Aerts R., Snoeckx R., Somers W., Van Gaens W., Yusupov M., Neyts E.
Journal of physics : conference series 399, 012011 (2012).
Atomic-scale simulations of reactive oxygen plasma species interacting with bacterial cell walls
Yusupov M., Neyts E.C., Khalilov U., Snoeckx R., van Duin A.C.T., Bogaerts A.
New J Phys 14, 093043 (2012).
On the c-Si\mid a-SiO2 interface in hyperthermal Si oxidation at room temperature
Khalilov U., Pourtois G., van Duin A.C.T., Neyts E.C.
J Phys Chem C 116, 21856 (2012).
Plasma species interacting with nickel surfaces : toward an atomic scale understanding of plasma-catalysis
Somers W., Bogaerts A., van Duin A.C.T., Neyts E.C.
J Phys Chem C 116, 20958 (2012).
Grain size tuning of nanocrystalline chemical vapor deposited diamond by continuous electrical bias growth: experimental and theoretical study
Mortet V., Zhang L., Eckert M., D'Haen J., Soltani A., Moreau M., Troadec D., Neyts E., De Jaeger J.C., Verbeeck J., Bogaerts A., Van Tendeloo G., Haenen K., Wagner P.
Phys Status Solidi A 209, 1675 (2012).
Self-limiting oxidation in small-diameter Si nanowires
Khalilov U., Pourtois G., van Duin A.C.T., Neyts E.C.
Chem Mater 24, 2141 (2012).
Establishing uniform acceptance in force biased Monte Carlo simulations
Neyts E.C., Thijsse B.J., Mees M.J., Bal K.M., Pourtois G.
J Chem Theory Comput 8, 1865 (2012).
Modeling the growth of SWNTs and graphene on the atomic scale
Neyts E.C., Bogaerts A.
ECS transactions 45, 73 (2012).
PECVD growth of carbon nanotubes: from experiment to simulation
Neyts E.C.
Journal of vacuum science and technology: B: micro-electronics processing and phenomena 30, 030803 (2012).
Uniform-acceptance force-bias Monte Carlo method with time scale to study solid-state diffusion
Mees M.J., Pourtois G., Neyts E.C., Thijsse B.J., Stesmans A.
Phys Rev B 85, 134301 (2012).
Hyperthermal oxidation of Si(100)2x1 surfaces: effect of growth temperature
Khalilov U., Pourtois G., van Duin A.C.T., Neyts E.C.
J Phys Chem C 116, 8649 (2012).
Insights in the plasma-assisted growth of carbon nanotubes through atomic scale simulations: effect of electric field
Neyts E.C., van Duin A.C.T., Bogaerts A.
J Am Chem Soc 134, 1256 (2012).
Modeling aspects of plasma-enhanced chemical vapor deposition of carbon-based materials
Neyts E, Mao M, Eckert M, Bogaerts A
CRC Press, Boca Raton, Fla, Plasma processing of nanomaterials / Sankaran, R.M. [edit.], 245–290 (2012).
2011
Can we control the thickness of ultrathin silica layers by hyperthermal silicon oxidation at room temperature?Khalilov U., Neyts E.C., Pourtois G., van Duin A.C.T.
J Phys Chem C 115, 24839 (2011).
Changing chirality during single-walled carbon nanotube growth: a reactive molecular dynamics/Monte Carlo study
Neyts E.C., van Duin A.C.T., Bogaerts A.
J Am Chem Soc 133, 17225 (2011).
Computer modelling of the plasma chemistry and plasma-based growth mechanisms for nanostructured materials
Bogaerts A., Eckert M., Mao M., Neyts E.
J Phys D Appl Phys 44, 174030 (2011).
Hyperthermal oxygen interacting with silicon surfaces: adsorption, implantation, and damage creation
Neyts E.C., Khalilov U., Pourtois G., van Duin A.C.T.
J Phys Chem C 115, 4818 (2011).
Theoretical investigation of grain size tuning during prolonged bias-enhanced nucleation
Eckert M., Mortet V., Zhang L., Neyts E., Verbeeck J., Haenen ken, Bogaerts A.
Chem Mater 23, 1414 (2011).
A density-functional theory simulation of the formation of Ni-doped fullerenes by ion implantation
Neyts E., Maeyens A., Pourtois G., Bogaerts A.
Carbon 49, 1013 (2011).
2010
Catalyzed growth of carbon nanotube with definable chirality by hybrid molecular dynamics-force biased Monte Carlo simulationsNeyts E.C., Shibuta Y., van Duin A.C.T., Bogaerts A.
Acs Nano 4, 6665 (2010).
Differences between ultrananocrystalline and nanocrystalline diamond growth: theoretical investigation of CxHy species at diamond step edges
Eckert M., Neyts E., Bogaerts A.
Cryst Growth Des 10, 4123 (2010).
Molecular dynamics simulations of Cl+ etching on a Si(100) surface
Gou F., Neyts E., Eckert M., Tinck S., Bogaerts A.
J Appl Phys 107, 113305 (2010).
Insights into the growth of (ultra)nanocrystalline diamond by combined molecular dynamics and Monte Carlo simulations
Eckert M., Neyts E., Bogaerts A.
Cryst Growth Des 10, 3005 (2010).
Modeling of the plasma chemistry and plasmasurface interactions in reactive plasmas
Bogaerts A., De Bie C., Eckert M., Georgieva V., Martens T., Neyts E., Tinck S.
Pure Appl Chem 82, 1283 (2010).
Bond switching regimes in nickel and nickel-carbon nanoclusters
Neyts E., Shibuta Y., Bogaerts A.
Chem Phys Lett 488, 202 (2010).
2009
Characterization of nano-crystalline diamond films grown under continuous DC bias during plasma enhanced chemical vapor depositionMortet V., Zhang L., Echert M., Soltani A., d' Haen J., Douheret O., Moreau M., Osswald S., Neyts E., Troadec D., Wagner P., Bogaerts A., Van Tendeloo G., Haenen K.
Materials Research Society symposium proceedings (2009).
Modeling PECVD growth of nanostructured carbon materials
Neyts E., Bogaerts A., van de Sanden M.C.M.
High Temp Mater P-Us 13, 399 (2009).
Numerical simulation of hydrocarbon plasmas for nanoparticle formation and the growth of nanostructured thin films
Neyts E., Eckert M., Mao M., Bogaerts A.
Plasma Phys Contr F 51, 124034 (2009).
Computer modeling of plasmas and plasma-surface interactions
Bogaerts A., Bultinck E., Eckert M., Georgieva V., Mao M., Neyts E., Schwaederlé L.
Plasma Process Polym 6, 295 (2009).
Modeling adatom surface processes during crystal growth: a new implementation of the Metropolis Monte Carlo algorithm
Eckert M., Neyts E., Bogaerts A.
Crystengcomm 11, 1597 (2009).
Formation of endohedral Ni@C60 and exohedral NiC60 metallofullerene complexes by simulated ion implantation
Neyts E.C., Bogaerts A.
Carbon 47, 1028 (2009).
Numerical study of the size-dependent melting mechanisms of nickel nanoclusters
Neyts E.C., Bogaerts A.
J Phys Chem C 113, 2771 (2009).
2008
Study of atmospheric MOCVD of TiO2 thin films by means of computational fluid dynamics simulationsBaguer N., Neyts E., van Gils S., Bogaerts A.
Chem Vapor Depos 14, 339 (2008).
Molecular dynamics simulations of the sticking and etch behavior of various growth species of (ultra)nanocrystalline diamond films
Eckert M., Neyts E., Bogaerts A.
Chem Vapor Depos 14, 213 (2008).
On the reaction behaviour of hydrocarbon species at diamond (100) and (111) surfaces: a molecular dynamics investigation
Eckert M., Neyts E., Bogaerts A.
J Phys D Appl Phys 41, 032006 (2008).
2007
Reaction mechanisms and thin a-C:H film growth from low energy hydrocarbon radicalsNeyts E., Bogaerts A., van de Sanden M.C.M.
Journal of physics : conference series 86, 12020 (2007).
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
Neyts E., Eckert M., Bogaerts A.
Chem Vapor Depos 13, 312 (2007).
Macroscale computer simulations to investigate the chemical vapor deposition of thin metal-oxide films
Neyts E., Bogaerts A., de Meyer M., van Gils S.
Surf Coat Tech 201, 8838 (2007).
2006
The effect of hydrogen on the electronic and bonding properties of amorphous carbonTitantah J.T., Lamoen D., Neyts E., Bogaerts A.
J Phys-Condens Mat 18, 10803 (2006).
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
Neyts E., Bogaerts A., van de Sanden M.C.M.
J Phys D Appl Phys 39, 1948 (2006).
Effect of hydrogen on the growth of thin hydrogenated amorphous carbon films from thermal energy radicals
Neyts E., Bogaerts A., van de Sanden M.C.M.
Appl Phys Lett 88, 141922 (2006).
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
Neyts E., Bogaerts A.
Phys Chem Chem Phys 8, 2066 (2006).
Reaction mechanisms of low-kinetic energy hydrocarbon radicals on typical hydrogenated amorphous carbon (a-C:H) sites: a molecular dynamics study
Neyts E., Tacq M., Bogaerts A.
Diam Relat Mater 15, 1663 (2006).
Monte Carlo method for simulations of adsorbed atom diffusion on a surface
Liu Y.H., Neyts E., Bogaerts A.
Diam Relat Mater 15, 1629 (2006).
Computer simulations for processing plasmas
Bogaerts A., de Bleecker K., Georgieva V., Kolev I., Madani M., Neyts E.
Plasma Process Polym 3, 110 (2006).
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
Neyts E., Bogaerts A., van de Sanden M.C.M.
J Appl Phys 99, 014902 (2006).
2005
Numerical modeling for a better understanding of gas discharge plasmasBogaerts A., de Bleecker K., Georgieva V., Herrebout D., Kolev I., Madani M., Neyts E.
High Temp Mater P-Us 9, 321 (2005).
Molecular dynamics simulation of the impact behaviour of various hydrocarbon species on DLC
Neyts E., Bogaerts A., Gijbels R., Benedikt J., van de Sanden M.C.M.
Nucl Instrum Meth B 228, 315 (2005).
2004
Molecular dynamics simulations for the growth of diamond-like carbon films from low kinetic energy speciesNeyts E., Bogaerts A., Gijbels R., Benedikt J., van den Sanden M.C.M.
Diam Relat Mater 13, 1873 (2004).
2003
Particle-in-cell/Monte Carlo simulations of a low-pressure capacitively coupled radio-frequency discharge: effect of adding H2 to an Ar dischargeNeyts E., Yan M., Bogaerts A., Gijbels R.
J Appl Phys 93, 5025 (2003).
PIC-MC simulation of an RF capacitively coupled Ar/H2 discharge
Neyts E., Yan M., Bogaerts A., Gijbels R.
Nucl Instrum Meth B 202, 300 (2003).
2002
Gas discharge plasmas and their applicationsBogaerts A., Neyts E., Gijbels R., van der Mullen J.
Spectrochim Acta B 57, 609 (2002).