Catlow CRA - Search Results

1

Thermodynamically accessible titanium clusters Ti_N, N = 2-32.

Lazauskas T , Sokol AA , Buckeridge J , Catlow CRA , Escher SGET , Farrow MR , Mora-Fonz D , Blum VW , Phaahla TM , Chauke HR , Ngoepe PE , Woodley SM . Lazauskas T , et al. Among authors: catlow cra. Phys Chem Chem Phys. 2018 May 23;20(20):13962-13973. doi: 10.1039/c8cp00406d. Phys Chem Chem Phys. 2018. PMID: 29744486

2

From CO(2) to Methanol by Hybrid QM/MM Embedding This work was supported by EU Esprit IV project 25047. S.A.F. is grateful to ICI and Synetix for funding. K. Waugh, L. Whitmore, S. Cristol, and P. Sushko are thanked for their helpful insights. QM/MM=quantum mechanics/molecular mechanics.

French SA, Sokol AA, Bromley ST, Catlow CR, Rogers SC, King F, Sherwood P. French SA, et al. Angew Chem Int Ed Engl. 2001 Dec 3;40(23):4437-4440. doi: 10.1002/1521-3773(20011203)40:23<4437::aid-anie4437>3.0.co;2-l. Angew Chem Int Ed Engl. 2001. PMID: 12404438 No abstract available.

3

Understanding the interface between oxides and metals.

Catlow CR, French SA, Sokol AA, Alfredsson M, Bromley ST. Catlow CR, et al. Faraday Discuss. 2003;124:185-203; discussion 205-13, 453-5. doi: 10.1039/b211661h. Faraday Discuss. 2003. PMID: 14527217

4

The initial stages of aminosilanol polymerisation.

French SA, Sokol AA, Catlow CR, Kornherr A, Zifferer G. French SA, et al. Chem Commun (Camb). 2004 Jan 7;(1):20-1. doi: 10.1039/b313146g. Epub 2003 Dec 1. Chem Commun (Camb). 2004. PMID: 14737312

5

The prediction of inorganic crystal framework structures using excluded regions within a genetic algorithm approach.

Woodley SM, Catlow CR, Battle PD, Gale JD. Woodley SM, et al. Chem Commun (Camb). 2004 Jan 7;(1):22-3. doi: 10.1039/b312526b. Epub 2003 Nov 20. Chem Commun (Camb). 2004. PMID: 14737313

6

Hole localization in [AlO4]0 defects in silica materials.

To J, Sokol AA, French SA, Kaltsoyannis N, Catlow CR. To J, et al. J Chem Phys. 2005 Apr 8;122(14):144704. doi: 10.1063/1.1880972. J Chem Phys. 2005. PMID: 15847550

7

Generating MnO2 nanoparticles using simulated amorphization and recrystallization.

Sayle TX, Catlow CR, Maphanga RR, Ngoepe PE, Sayle DC. Sayle TX, et al. J Am Chem Soc. 2005 Sep 21;127(37):12828-37. doi: 10.1021/ja0434073. J Am Chem Soc. 2005. PMID: 16159276

8

Formation of heteroatom active sites in zeolites by hydrolysis and inversion.

To J, Sokol AA, French SA, Catlow CR, Sherwood P, van Dam HJ. To J, et al. Angew Chem Int Ed Engl. 2006 Feb 27;45(10):1633-8. doi: 10.1002/anie.200503006. Angew Chem Int Ed Engl. 2006. PMID: 16444783 No abstract available.

9

Adsorption of organosilanes at a Zn-terminated ZnO (0001) surface: molecular dynamics study.

Kornherr A, Nauer GE, Sokol AA, French SA, Catlow CR, Zifferer G. Kornherr A, et al. Langmuir. 2006 Sep 12;22(19):8036-42. doi: 10.1021/la0604432. Langmuir. 2006. PMID: 16952238

10

A computational investigation of the different intermediates during organoalkoxysilane hydrolysis.

French SA, Sokol AA, Catlow CR, Kornherr A, Nauer GE, Zifferer G. French SA, et al. J Phys Chem B. 2006 Dec 7;110(48):24311-7. doi: 10.1021/jp063503l. J Phys Chem B. 2006. PMID: 17134181

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