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Items: 1 to 20 of 141

1.

Removal of nitric oxide by the highly reactive anatase TiO2 (001) surface: a density functional theory study.

Zhao W, Tian FH, Wang X, Zhao L, Wang Y, Fu A, Yuan S, Chu T, Xia L, Yu JC, Duan Y.

J Colloid Interface Sci. 2014 Sep 15;430:18-23. doi: 10.1016/j.jcis.2014.05.025. Epub 2014 May 23.

PMID:
24998049
3.

Adsorption and reactions of O2 on anatase TiO2.

Li YF, Aschauer U, Chen J, Selloni A.

Acc Chem Res. 2014 Nov 18;47(11):3361-8. doi: 10.1021/ar400312t. Epub 2014 Apr 17.

PMID:
24742024
4.

CO2 adsorption on TiO2(101) anatase: a dispersion-corrected density functional theory study.

Sorescu DC, Al-Saidi WA, Jordan KD.

J Chem Phys. 2011 Sep 28;135(12):124701. doi: 10.1063/1.3638181.

PMID:
21974546
5.

Adsorption studies of p-aminobenzoic acid on the anatase TiO₂(101) surface.

Thomas AG, Jackman MJ, Wagstaffe M, Radtke H, Syres K, Adell J, Lévy A, Martsinovich N.

Langmuir. 2014 Oct 21;30(41):12306-14. doi: 10.1021/la5032619. Epub 2014 Oct 8.

PMID:
25254628
6.

Ab Initio Studies of Anatase TiO2 (101) Surface-supported Au8 Clusters.

Mikolajczyk A, Pinto HP, Gajewicz A, Puzyn T, Leszczynski J.

Curr Top Med Chem. 2015;15(18):1859-67.

PMID:
25961526
7.

A periodic density functional theory study of tetrazole adsorption on anatase surfaces: potential application of tetrazole rings in dye-sensitized solar cells.

Chermahini AN, Hosseinzadeh B, Beni AS, Teimouri A, Moradi M.

J Mol Model. 2014 Feb;20(2):2086. doi: 10.1007/s00894-014-2086-y. Epub 2014 Feb 13.

PMID:
24522378
8.

TiO2 anatase with a bandgap in the visible region.

Dette C, Pérez-Osorio MA, Kley CS, Punke P, Patrick CE, Jacobson P, Giustino F, Jung SJ, Kern K.

Nano Lett. 2014 Nov 12;14(11):6533-8. doi: 10.1021/nl503131s. Epub 2014 Oct 2.

PMID:
25252265
9.

Theoretical study of NO adsorbed on the surface of TiO2(110) cluster model.

Wang Y, Yanagisawa Y.

J Zhejiang Univ Sci. 2004 Aug;5(8):932-5.

PMID:
15236478
10.

Photocatalytic removal of NO and NO2 using titania nanotubes synthesized by hydrothermal method.

Nguyen NH, Bai H.

J Environ Sci (China). 2014 May 1;26(5):1180-7. doi: 10.1016/S1001-0742(13)60544-6.

PMID:
25079649
11.

Acetylene hydrogenation on anatase TiO2(101) supported Pd4 cluster: oxygen deficiency effect.

Yang J, Cao LX, Wang GC.

J Mol Model. 2012 Jul;18(7):3329-39. doi: 10.1007/s00894-011-1337-4. Epub 2012 Jan 20.

PMID:
22262281
12.

Water on titanium dioxide surface: a revisiting by reactive molecular dynamics simulations.

Huang L, Gubbins KE, Li L, Lu X.

Langmuir. 2014 Dec 16;30(49):14832-40. doi: 10.1021/la5037426. Epub 2014 Dec 3.

PMID:
25423593
13.

Density functional theory study on the metal-support interaction between a Au9 cluster and an anatase TiO2(001) surface.

Jiang ZY, Zhao ZY.

Phys Chem Chem Phys. 2017 Aug 23;19(33):22069-22077. doi: 10.1039/c7cp03796a.

PMID:
28795177
14.

Water driven adsorption of amino acids on the (101) anatase TiO₂ surface: an ab initio study.

Agosta L, Zollo G, Arcangeli C, Buonocore F, Gala F, Celino M.

Phys Chem Chem Phys. 2015 Jan 21;17(3):1556-61. doi: 10.1039/c4cp03056g. Epub 2014 Dec 1.

PMID:
25434879
15.

Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO2 nanoparticles.

Wahab HS.

J Mol Model. 2012 Jun;18(6):2709-16. doi: 10.1007/s00894-011-1294-y. Epub 2011 Nov 25.

PMID:
22116612
16.

Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen.

Srinivasadesikan V, Raghunath P, Lin MC.

J Mol Model. 2015 Jun;21(6):142. doi: 10.1007/s00894-015-2686-1. Epub 2015 May 13.

PMID:
25966674
17.

Density Functional Theory Study on the Interfacial Interaction of LiF (200) and Anatase TiO₂(101).

Wang Z, Liu H, Bao Y, Gao Y.

J Nanosci Nanotechnol. 2016 Jan;16(1):739-43.

PMID:
27398516
18.

Adsorption and oxidation of oxalic acid on anatase TiO2 (001) surface: A density functional theory study.

Sun T, Wang Y, Zhang H, Liu P, Zhao H.

J Colloid Interface Sci. 2015 Sep 15;454:180-6. doi: 10.1016/j.jcis.2015.05.016. Epub 2015 May 18.

PMID:
26021433
19.

A DFT-D study of structural and energetic properties of TiO2 modifications.

Moellmann J, Ehrlich S, Tonner R, Grimme S.

J Phys Condens Matter. 2012 Oct 24;24(42):424206. doi: 10.1088/0953-8984/24/42/424206. Epub 2012 Oct 3.

PMID:
23032480
20.

Selective adsorption of L-serine functional groups on the anatase TiO2(101) surface in benthic microbial fuel cells.

Zhao YL, Wang CH, Zhai Y, Zhang RQ, Van Hove MA.

Phys Chem Chem Phys. 2014 Oct 14;16(38):20806-17. doi: 10.1039/c4cp01891e. Epub 2014 Aug 28.

PMID:
25165847

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