Michaelides A - Search Results

1

The color center singlet state of oxygen vacancies in TiO₂.

Chen J, Bogdanov NA, Usvyat D, Fang W, Michaelides A, Alavi A. Chen J, et al. Among authors: michaelides a. J Chem Phys. 2020 Nov 28;153(20):204704. doi: 10.1063/5.0030658. J Chem Phys. 2020. PMID: 33261489

2

Different surface chemistries of water on Ru[0001]: from monomer adsorption to partially dissociated bilayers.

Michaelides A, Alavi A, King DA. Michaelides A, et al. J Am Chem Soc. 2003 Mar 5;125(9):2746-55. doi: 10.1021/ja028855u. J Am Chem Soc. 2003. PMID: 12603164

3

Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces.

Michaelides A, Liu ZP, Zhang CJ, Alavi A, King DA, Hu P. Michaelides A, et al. J Am Chem Soc. 2003 Apr 2;125(13):3704-5. doi: 10.1021/ja027366r. J Am Chem Soc. 2003. PMID: 12656593

4

New insights into ethene epoxidation on two oxidized Ag[111] surfaces.

Bocquet ML, Michaelides A, Loffreda D, Sautet P, Alavi A, King DA. Bocquet ML, et al. Among authors: michaelides a. J Am Chem Soc. 2003 May 14;125(19):5620-1. doi: 10.1021/ja0297741. J Am Chem Soc. 2003. PMID: 12733886

5

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

6

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: the importance of monomer deformations.

Santra B, Michaelides A, Scheffler M. Santra B, et al. Among authors: michaelides a. J Chem Phys. 2009 Sep 28;131(12):124509. doi: 10.1063/1.3236840. J Chem Phys. 2009. PMID: 19791896

7

Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces.

Li XZ, Probert MI, Alavi A, Michaelides A. Li XZ, et al. Among authors: michaelides a. Phys Rev Lett. 2010 Feb 12;104(6):066102. doi: 10.1103/PhysRevLett.104.066102. Epub 2010 Feb 11. Phys Rev Lett. 2010. PMID: 20366833 Free article.

8

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.

Ma J, Michaelides A, Alfè D. Ma J, et al. Among authors: michaelides a. J Chem Phys. 2011 Apr 7;134(13):134701. doi: 10.1063/1.3569134. J Chem Phys. 2011. PMID: 21476763

9

Nature of proton transport in a water-filled carbon nanotube and in liquid water.

Chen J, Li XZ, Zhang Q, Michaelides A, Wang E. Chen J, et al. Among authors: michaelides a. Phys Chem Chem Phys. 2013 May 7;15(17):6344-9. doi: 10.1039/c3cp50218j. Phys Chem Chem Phys. 2013. PMID: 23518762

10

Quantum simulation of low-temperature metallic liquid hydrogen.

Chen J, Li XZ, Zhang Q, Probert MI, Pickard CJ, Needs RJ, Michaelides A, Wang E. Chen J, et al. Among authors: michaelides a. Nat Commun. 2013;4:2064. doi: 10.1038/ncomms3064. Nat Commun. 2013. PMID: 23807128 Free article.

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