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Chemical accuracy for the van der Waals density functional.
Klimeš J, Bowler DR, Michaelides A. Klimeš J, et al. Among authors: michaelides a. J Phys Condens Matter. 2010 Jan 20;22(2):022201. doi: 10.1088/0953-8984/22/2/022201. Epub 2009 Dec 10. J Phys Condens Matter. 2010. PMID: 21386245
Lett. 92 246401) is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy of vdW-DF can be dramatically improved both for dispersion and hydrogen bonded complexes through the judicious selection of its underlying e …
Lett. 92 246401) is a very promising scheme for the efficient treatment of dispersion bonded systems. We show here that the accuracy …
Density oscillations in a nanoscale water film on salt: insight from ab initio molecular dynamics.
Liu L, Krack M, Michaelides A. Liu L, et al. Among authors: michaelides a. J Am Chem Soc. 2008 Jul 9;130(27):8572-3. doi: 10.1021/ja8014296. Epub 2008 Jun 13. J Am Chem Soc. 2008. PMID: 18549204
The salt-water interface is one of the most important and common on earth, playing a prominent role in disciplines such as atmospheric science and biology. ...Here we address this issue with an ab initio molecular dynamics simulation of a nanoscale liquid water film …
The salt-water interface is one of the most important and common on earth, playing a prominent role in disciplines such as atmospheri …
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions.
Santra B, Michaelides A, Fuchs M, Tkatchenko A, Filippi C, Scheffler M. Santra B, et al. Among authors: michaelides a. J Chem Phys. 2008 Nov 21;129(19):194111. doi: 10.1063/1.3012573. J Chem Phys. 2008. PMID: 19026049
A subset of the xc functionals tested for smaller water clusters [I. Santra et al., J. Chem. Phys. 127, 184104 (2007)] has been considered. ...A many-body decomposition of the total interaction energies within the hexamers leads to the conclusion that the failure li
A subset of the xc functionals tested for smaller water clusters [I. Santra et al., J. Chem. Phys. 127, 184104 (2007)] has been consi
The water-benzene interaction: insight from electronic structure theories.
Ma J, Alfè D, Michaelides A, Wang E. Ma J, et al. Among authors: michaelides a. J Chem Phys. 2009 Apr 21;130(15):154303. doi: 10.1063/1.3111035. J Chem Phys. 2009. PMID: 19388742
Here we assess the ability of a variety of theories to describe a water-benzene binding energy curve. Specifically, we test Hartree-Fock, second-order Moller-Plesset perturbation theory, coupled cluster, density functional theory with several exchange-correlation fu …
Here we assess the ability of a variety of theories to describe a water-benzene binding energy curve. Specifically, we test Ha …
Interfacial water: a first principles molecular dynamics study of a nanoscale water film on salt.
Liu LM, Krack M, Michaelides A. Liu LM, et al. Among authors: michaelides a. J Chem Phys. 2009 Jun 21;130(23):234702. doi: 10.1063/1.3152845. J Chem Phys. 2009. PMID: 19548745
Density functional theory (DFT) molecular dynamics simulations of a thin (approximately 15 A) water film on NaCl(001) have been performed, with the aim of understanding the structural and dynamic properties of this important interfacial water system. ...Indeed a
Density functional theory (DFT) molecular dynamics simulations of a thin (approximately 15 A) water film on NaCl(001) have bee …
Proton transfer in adsorbed water dimers.
Hu XL, Klimes J, Michaelides A. Hu XL, et al. Among authors: michaelides a. Phys Chem Chem Phys. 2010 Apr 28;12(16):3953-6. doi: 10.1039/b924422k. Epub 2010 Feb 25. Phys Chem Chem Phys. 2010. PMID: 20379486
Facile dissociation and recombination of the molecules within the dimers along with a concerted surface-mediated exchange of protons between water and hydroxyl molecules makes this possible. ...
Facile dissociation and recombination of the molecules within the dimers along with a concerted surface-mediated exchange of protons …
Theory of gold on ceria.
Zhang C, Michaelides A, Jenkins SJ. Zhang C, et al. Among authors: michaelides a. Phys Chem Chem Phys. 2011 Jan 7;13(1):22-33. doi: 10.1039/c0cp01123a. Epub 2010 Nov 3. Phys Chem Chem Phys. 2011. PMID: 21046045
The great promise of ceria-supported gold clusters as catalysts of the future for important industrial processes, such as the water gas shift reaction, has prompted a flurry of activity aimed at understanding the molecular-level details of their operation. ...To overcome t …
The great promise of ceria-supported gold clusters as catalysts of the future for important industrial processes, such as the water gas shif …
Direct assessment of quantum nuclear effects on hydrogen bond strength by constrained-centroid ab initio path integral molecular dynamics.
Walker B, Michaelides A. Walker B, et al. Among authors: michaelides a. J Chem Phys. 2010 Nov 7;133(17):174306. doi: 10.1063/1.3505038. J Chem Phys. 2010. PMID: 21054031
To obtain a direct quantitative assessment of such effects, we use constrained-centroid PIMD simulations to calculate the free energy changes upon breaking the H-bonds in dimers of HF and water. ...In a complementary set of simulations, we compare unconstrained PIMD …
To obtain a direct quantitative assessment of such effects, we use constrained-centroid PIMD simulations to calculate the free energy …
A critical assessment of theoretical methods for finding reaction pathways and transition states of surface processes.
Klimeš J, Bowler DR, Michaelides A. Klimeš J, et al. Among authors: michaelides a. J Phys Condens Matter. 2010 Feb 24;22(7):074203. doi: 10.1088/0953-8984/22/7/074203. Epub 2010 Feb 3. J Phys Condens Matter. 2010. PMID: 21386381
Diffusion of a water molecule across NaCl(001) and HCl bond breaking on the same surface are treated as general test cases; the former is an example of a low barrier diffusion process and the latter an example of a relatively high barrier covalent bond ruptur …
Diffusion of a water molecule across NaCl(001) and HCl bond breaking on the same surface are treated as general test cases; the forme …
Surface energy and surface proton order of the ice Ih basal and prism surfaces.
Pan D, Liu LM, Tribello GA, Slater B, Michaelides A, Wang E. Pan D, et al. Among authors: michaelides a. J Phys Condens Matter. 2010 Feb 24;22(7):074209. doi: 10.1088/0953-8984/22/7/074209. Epub 2010 Feb 3. J Phys Condens Matter. 2010. PMID: 21386387
Similar surface energies are obtained for the two surfaces; however, in each case a strong dependence of the surface energy on surface proton order is identified. ...On the basal surface this suggestion is supported by Monte Carlo simulations with an empirical potential an …
Similar surface energies are obtained for the two surfaces; however, in each case a strong dependence of the surface energy on surfac …
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