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Page, Alister J.

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Date: 2014
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1307191
Description: Quantum chemical molecular dynamics simulations of graphene nucleation on the Ni(111) surface show that graphene creates its own step-edge as it forms. This “step-edge self-assembly” is driven by the ... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1301363
Description: Quantum mechanical molecular dynamics simulations are employed to reveal the influence of hydrogen on polycyclic aromatic hydrocarbon (PAH) formation in oxygen-lean combustion. While higher hydrogen c... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1066693
Description: We present a novel method that enables accurate and efficient computational determination of conformationally flexible clusters, “Kick3” This method uses stochastically generated structures in combina... More
Reviewed: Reviewed
Date: 2016
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1344753
Description: Density functional theory is employed to demonstrate how ammonia-derived etchant radicals (H, NH, and NH2) can be used to promote particular (n,m) chirality single-walled carbon nanotube (SWCNT) caps ... More
Reviewed: Reviewed
Date: 2016
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1336861
Description: Graphene is a 2-dimensional allotrope of carbon with remarkable physicochemical properties. Currently, the most promising route for commercial synthesis of graphene for technological application is ch... More
Reviewed: Reviewed
Date: 2015
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1317386
Description: We present quantum chemical simulations demonstrating how single-walled carbon nanotubes (SWCNTs) form, or "nucleate", on the surface of Al₂O₃ nanoparticles during chemical vapor deposition (CVD) usin... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1318827
Description: Nucleation of single-walled carbon nanotubes (SWCNTs) from C₂ molecules adsorbed on silicon nanoparticles (SiNPs) has been investigated using quantum chemical molecular dynamics (QM/MD) simulations. T... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1301360
Description: We present quantum chemical simulations demonstrating graphene precursor formation on bcc (111) transition metal surfaces during the chemical vapor deposition process. We observe that the experimental... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1301763
Description: We present a detailed analysis of the factors influencing the formation of epoxide and ether groups in graphene nanoflakes using conventional density functional theory (DFT), the density-functional ti... More
Reviewed: Reviewed
Date: 2013
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1067249
Description: The temperature dependence of catalyst-free single-walled carbon nanotube (SWCNT) growth from organic molecular precursors is investigated using DFTB quantum chemical molecular dynamics simulations an... More
Reviewed: Reviewed
Date: 2016
Language: eng
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/1345238
Description: We propose a new on-the-fly kinetic Monte Carlo (KMC) method that is based on exhaustive potential energy surface searching carried out with the global reaction route mapping (GRRM) algorithm. Startin... More
Full Text: Full Text
Reviewed: Reviewed
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