Zobrazeno 1 - 10
of 76
pro vyhledávání: '"Michael J. Gillan"'
Autor:
Andreas Grüneis, Martin Schütz, Felix Hummel, George H. Booth, Dario Alfè, Theodoros Tsatsoulis, Simon S. Binnie, Angelos Michaelides, Michael J. Gillan, Denis Usvyat
Publikováno v:
Tsatsoulis, T, Hummel, F, Usvyat, D, Schütz, M, Booth, G H, Binnie, S S, Gillan, M J, Alfè, D, Michaelides, A & Grüneis, A 2017, ' A comparison between quantum chemistry and quantum Monte Carlo techniques for the adsorption of water on the (001) LiH surface ', Journal of Chemical Physics, vol. 146, no. 20, 204108 . https://doi.org/10.1063/1.4984048
The Journal of Chemical Physics
The Journal of Chemical Physics
We present a comprehensive benchmark study of the adsorption energy of a single water molecule on the (001) LiH surface using periodic coupled cluster and quantum Monte Carlo theories. We benchmark and compare different implementations of quantum che
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::09aaac023c6dae257add33c0787fade0
https://kclpure.kcl.ac.uk/ws/files/73345366/A_Comparison_Between_Quantum_TSATSOULIS_Accepted_11May2017_GOLD_VoR_CCBY.pdf
https://kclpure.kcl.ac.uk/ws/files/73345366/A_Comparison_Between_Quantum_TSATSOULIS_Accepted_11May2017_GOLD_VoR_CCBY.pdf
Publikováno v:
Surface Science. 603:2171-2178
We present calculations of the desorption rate of water molecules from MgO(001) at a range of coverages 0 and temperatures T. Our aim is to demonstrate that this can be done without making uncontrollable statistical mechanical approximations, and we
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::05681670008b5d17e599a1bbaba5a0ea
https://doi.org/10.1016/j.susc.2009.04.015
https://doi.org/10.1016/j.susc.2009.04.015
Publikováno v:
Journal of Chemical Theory and Computation. 5:1499-1505
When using density functional theory (DFT), generalized gradient approximation (GGA) functionals are often necessary for accurate modeling of important properties of biomolecules, including hydrogen-bond strengths and relative energies of conformers.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::aaddb3d7d39e28e9087af8bba105a0d9
https://doi.org/10.1021/ct8005425
https://doi.org/10.1021/ct8005425
Autor:
David P. Dobson, Michael J. Gillan, G. David Price, John P. Brodholt, Lidunka Vočadlo, Dario Alfè, Ian G. Wood
Publikováno v:
Physics of the Earth and Planetary Interiors. 170:52-59
The phase that iron adopts at the conditions of the Earth's inner core is still unknown. The two primary candidates are the hexagonal close packed (hcp) structure and the body centred cubic (bcc) structure polymorphs. Until recently, the former was f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3e1d28b9ce19bc4487635a0c2bfa64bb
https://doi.org/10.1016/j.pepi.2008.07.032
https://doi.org/10.1016/j.pepi.2008.07.032
Publikováno v:
Surface Science. 601:5016-5025
We present two types of Molecular Dynamics (MD) simulation for calculating the desorption rate of molecules from a surface. In the first, the molecules move freely between two surfaces, and the desorption rate is obtained either by counting the numbe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7252702db8142f1dc41d1f41f1b7b982
https://doi.org/10.1016/j.susc.2007.08.024
https://doi.org/10.1016/j.susc.2007.08.024
Publikováno v:
Computer Physics Communications. 177:14-18
We summarize the principles underlying the conquest code for rst-principles modelling of systems containing many thousands of atoms. Very recent technical developments implemented in the code are outlined. We give illustrations of physical systems cu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d21b21e3580e2ab21b2c25653a709be0
https://doi.org/10.1016/j.cpc.2007.02.075
https://doi.org/10.1016/j.cpc.2007.02.075
Publikováno v:
Contemporary Physics. 48:63-80
The Earth's core is a ball of swirling hot metal at the centre of our planet, with a radius roughly one half of the Earth's radius. It is formed by two parts: a solid inner core, with a radius of 1221 km, surrounded by a shell of liquid which extends
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ae8432e9772ec000aeba27070f1fec9
https://doi.org/10.1080/00107510701529653
https://doi.org/10.1080/00107510701529653
Autor:
Dario Alfè, Michael J. Gillan
Publikováno v:
Journal of Physics: Condensed Matter. 18:L451-L457
We present a technique for computing by first-principles simulation the absolute desorption rate gamma of adsorbate molecules from a surface for any coverage and temperature. The technique is valid when the thermal equilibration rate on the surface i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e00532d5c33e12dec6509f96eceb94c3
https://doi.org/10.1088/0953-8984/18/37/l02
https://doi.org/10.1088/0953-8984/18/37/l02
Autor:
Michael J. Gillan
Publikováno v:
The Journal of chemical physics. 141(22)
Generalized-gradient approximations (GGAs) of density-functional theory can suffer from substantial many-body errors in molecular systems interacting through weak non-covalent forces. Here, the errors of a range of GGAs for the 3-body energies of tri
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a066227b5bf705e035bad7629d14ad5f
https://pubmed.ncbi.nlm.nih.gov/25494731
https://pubmed.ncbi.nlm.nih.gov/25494731
Publikováno v:
Physics of the Earth and Planetary Interiors. 152:67-77
We present ab initio calculations of the high-temperature axial cla ratio of hexagonal-close-packed (hcp) iron at Earth's core pressures, in order to help interpret the observed seismic anisotropy of the inner core. The calculations are based on dens
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::542661bf977fcb9818d1602088eb7753
https://doi.org/10.1016/j.pepi.2005.06.003
https://doi.org/10.1016/j.pepi.2005.06.003