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Items: 1 to 20 of 163

1.

Theoretical investigation of surface reactions of lactic acid on MgO clusters.

Pandey LB, Aikens CM.

J Phys Chem A. 2013 Jan 31;117(4):765-70. doi: 10.1021/jp309801b. Epub 2013 Jan 15.

PMID:
23320848
2.
3.

Quantum chemical modeling of benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT study.

Hansen N, Kerber T, Sauer J, Bell AT, Keil FJ.

J Am Chem Soc. 2010 Aug 25;132(33):11525-38. doi: 10.1021/ja102261m.

PMID:
20677757
4.

Nucleation and mobility model of Agn clusters adsorbed on perfect and oxygen vacancy MgO surfaces.

Liu Y, Wang Y, Chen G.

J Mol Model. 2011 May;17(5):1061-8. doi: 10.1007/s00894-010-0809-2. Epub 2010 Jul 25.

PMID:
20658303
5.

Adsorption of lactic acid on chiral Pt surfaces--a density functional theory study.

Franke JH, Kosov DS.

J Chem Phys. 2013 Feb 28;138(8):084705. doi: 10.1063/1.4792441.

PMID:
23464170
6.

Adsorption and spin state properties of Cr, Ni, Mo, and Pt deposited on Li⁺ and Na⁺ monovalent cation impurities of MgO (001) surface: DFT calculations.

Shalabi AS, Assem MM, Soliman KA.

J Mol Model. 2011 Dec;17(12):3299-308. doi: 10.1007/s00894-011-1017-4. Epub 2011 Mar 4.

PMID:
21369929
7.

Mechanisms of and effect of coadsorption on water dissociation on an oxygen vacancy of the MgO(100) surface.

Wang Y, Nguyen HN, Truong TN.

Chemistry. 2006 Jul 24;12(22):5859-67.

PMID:
16729339
8.

Calculations on noncovalent interactions and databases of benchmark interaction energies.

Hobza P.

Acc Chem Res. 2012 Apr 17;45(4):663-72. doi: 10.1021/ar200255p. Epub 2012 Jan 6. Review.

PMID:
22225511
9.

Accurate quantum chemical energies for the interaction of hydrocarbons with oxide surfaces: CH(4)/MgO(001).

Tosoni S, Sauer J.

Phys Chem Chem Phys. 2010 Nov 14;12(42):14330-40. doi: 10.1039/c0cp01261k. Epub 2010 Oct 1.

PMID:
20886145
10.

Structures and stabilities of (MgO)n nanoclusters.

Chen M, Felmy AR, Dixon DA.

J Phys Chem A. 2014 May 1;118(17):3136-46. doi: 10.1021/jp412820z. Epub 2014 Apr 21.

PMID:
24716776
13.

Toward true DNA base-stacking energies: MP2, CCSD(T), and complete basis set calculations.

Hobza P, Sponer J.

J Am Chem Soc. 2002 Oct 2;124(39):11802-8.

PMID:
12296748
14.

A density functional theory study of ethylene hydrogenation on MgO- and γ-Al2O3-supported carbon-containing Ir4 clusters.

Qi K, Zhao JM, Wang GC.

Phys Chem Chem Phys. 2015 Feb 21;17(7):4899-908. doi: 10.1039/c4cp02958e.

PMID:
25332126
15.

Accurate adsorption energies of small molecules on oxide surfaces: CO-MgO(001).

Boese AD, Sauer J.

Phys Chem Chem Phys. 2013 Oct 21;15(39):16481-93. doi: 10.1039/c3cp52321g. Epub 2013 Aug 15.

PMID:
23949344
17.
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19.

Charge localization on the hexa-interstitial cluster in MgO.

Mulroue J, Uberuaga BP, Duffy DM.

J Phys Condens Matter. 2013 Feb 13;25(6):065502. doi: 10.1088/0953-8984/25/6/065502. Epub 2013 Jan 10.

PMID:
23307696

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