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Chemical accuracy for the van der Waals density functional.
Klimeš J, Bowler DR, Michaelides A. Klimeš J, et al. 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
Cooperative interplay of van der Waals forces and quantum nuclear effects on adsorption: H at graphene and at coronene.
Davidson ER, Klimeš J, Alfè D, Michaelides A. Davidson ER, et al. Among authors: klimes j. ACS Nano. 2014 Oct 28;8(10):9905-13. doi: 10.1021/nn505578x. Epub 2014 Oct 17. ACS Nano. 2014. PMID: 25300825
Understanding the role of ions and water molecules in the NaCl dissolution process.
Klimeš J, Bowler DR, Michaelides A. Klimeš J, et al. J Chem Phys. 2013 Dec 21;139(23):234702. doi: 10.1063/1.4840675. J Chem Phys. 2013. PMID: 24359381
Trends in water monomer adsorption and dissociation on flat insulating surfaces.
Hu XL, Carrasco J, Klimeš J, Michaelides A. Hu XL, et al. Among authors: klimes j. Phys Chem Chem Phys. 2011 Jul 21;13(27):12447-53. doi: 10.1039/c1cp20846b. Epub 2011 Jun 8. Phys Chem Chem Phys. 2011. PMID: 21655587
To wet or not to wet? Dispersion forces tip the balance for water ice on metals.
Carrasco J, Santra B, Klimeš J, Michaelides A. Carrasco J, et al. Among authors: klimes j. Phys Rev Lett. 2011 Jan 14;106(2):026101. doi: 10.1103/PhysRevLett.106.026101. Epub 2011 Jan 11. Phys Rev Lett. 2011. PMID: 21405241
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. 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
Proton transfer in adsorbed water dimers.
Hu XL, Klimes J, Michaelides A. Hu XL, et al. Among authors: klimes j. 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
On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures.
Santra B, Klimes J, Tkatchenko A, Alfè D, Slater B, Michaelides A, Car R, Scheffler M. Santra B, et al. Among authors: klimes j. J Chem Phys. 2013 Oct 21;139(15):154702. doi: 10.1063/1.4824481. J Chem Phys. 2013. PMID: 24160528
Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011)] which showed that vdW forces become increasingly important at high pressures, we find here that all vdW inclusive methods considered improve …
Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011)] …
The role of van der Waals forces in water adsorption on metals.
Carrasco J, Klimeš J, Michaelides A. Carrasco J, et al. Among authors: klimes j. J Chem Phys. 2013 Jan 14;138(2):024708. doi: 10.1063/1.4773901. J Chem Phys. 2013. PMID: 23320714
Hydrogen bonds and van der waals forces in ice at ambient and high pressures.
Santra B, Klimeš J, Alfè D, Tkatchenko A, Slater B, Michaelides A, Car R, Scheffler M. Santra B, et al. Among authors: klimes j. Phys Rev Lett. 2011 Oct 28;107(18):185701. doi: 10.1103/PhysRevLett.107.185701. Epub 2011 Oct 25. Phys Rev Lett. 2011. PMID: 22107644
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