Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Dáire O'Carroll"'
Autor:
Dáire O’Carroll, Niall J. English
Publikováno v:
Crystals, Vol 13, Iss 7, p 1122 (2023)
Herein, we present molecular dynamics analyses of systems containing TiO2 interfaces with water, simulated using empirical forcefields (FF), Density-Functional Tight-Binding (DFTB), and Density-Functional Theory (DFT) methodologies. The results and o
Externí odkaz:
https://doaj.org/article/a1e40655e1114682bff72c37b222877a
Publikováno v:
Crystals, Vol 12, Iss 3, p 398 (2022)
The distribution of individual water molecules’ self-diffusivities in adsorbed layers at TiO2 surfaces anatase (101) and rutile (110) have been determined at 300 K for inner and outer adsorbed layers, via classical molecular-dynamics methods. The l
Externí odkaz:
https://doaj.org/article/2253c81290f14e4295185ff03f54bb15
Autor:
Dáire O’Carroll, Niall J. English
Publikováno v:
Applied Sciences, Vol 12, Iss 2, p 780 (2022)
We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties,
Externí odkaz:
https://doaj.org/article/858c4b00d5a542c4adf0632c29e98540
Undoubtedly, enhancing our knowledge of the dielectric response, structural, translational-librational and dynamics properties of water either in bulk environment or in its interfacial guise are required to provide a detailed understanding of the fun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e04413c0f8a70d137670a4f4e73fffa6
Publikováno v:
Molecular Simulation. :1-10
Classical molecular dynamic studies of anatase and rutile surfaces immersed in bulk SPC/fw water were performed to investigate the dynamic properties of the semi-mobile water layers for...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fab48e364bce58fecd1585aa2915294c
https://doi.org/10.1080/08927022.2020.1764951
https://doi.org/10.1080/08927022.2020.1764951
Autor:
Dáire, O'Carroll, Niall J, English
Publikováno v:
The Journal of chemical physics. 153(6)
In the five-decade search for efficient photocatalysts to convert natural sunlight into hydrogen via photoelectrochemical (PEC) dissociation of water, the underlying physics and chemistry of PEC processes taking place at metal-oxide photocatalysts re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::73196aa43a5412963105d5b020918c6b
https://pubmed.ncbi.nlm.nih.gov/35287452
https://pubmed.ncbi.nlm.nih.gov/35287452
Autor:
Niall J. English, Dáire O'Carroll
Publikováno v:
Applied Sciences, Vol 12, Iss 780, p 780 (2022)
Applied Sciences; Volume 12; Issue 2; Pages: 780
Applied Sciences; Volume 12; Issue 2; Pages: 780
We performed a self-consistent charge density functional tight-binding molecular dynamics (SCC DFTB-MD) simulation of an explicitly solvated anatase nanoparticle. From the 2 ps trajectory, we were able to calculate both dynamic and static properties,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::97ed1e0214434bdcec679b6534b8f683
https://doi.org/10.3390/app12020780
https://doi.org/10.3390/app12020780
Autor:
Niall J. English, Dáire O’Carroll
Publikováno v:
The Journal of Chemical Physics. 153:064502
In the five-decade search for efficient photocatalysts to convert natural sunlight into hydrogen via photoelectrochemical (PEC) dissociation of water, the underlying physics and chemistry of PEC processes taking place at metal-oxide photocatalysts re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8fe3788429a9d013c7e03a2fd654f434
https://doi.org/10.1063/5.0011510
https://doi.org/10.1063/5.0011510