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Items: 1 to 20 of 288

1.

Reactivity of metal oxide clusters with hydrogen peroxide and water--a DFT study evaluating the performance of different exchange-correlation functionals.

Lousada CM, Johansson AJ, Brinck T, Jonsson M.

Phys Chem Chem Phys. 2013 Apr 21;15(15):5539-52. doi: 10.1039/c3cp44559c.

PMID:
23460024
2.

Surface chemistry of oxygen on aluminum-Performance of the density functionals: PBE, PBE0, M06, and M06-L.

Lousada CM, Korzhavyi PA.

J Comput Chem. 2016 Apr 5;37(9):787-94. doi: 10.1002/jcc.24233. Epub 2015 Oct 29.

PMID:
26515122
3.

Density functionals with broad applicability in chemistry.

Zhao Y, Truhlar DG.

Acc Chem Res. 2008 Feb;41(2):157-67. doi: 10.1021/ar700111a. Epub 2008 Jan 11.

PMID:
18186612
4.

Enhanced hydrogen formation during the catalytic decomposition of H2O2 on metal oxide surfaces in the presence of HO radical scavengers.

Lousada CM, LaVerne JA, Jonsson M.

Phys Chem Chem Phys. 2013 Aug 14;15(30):12674-9. doi: 10.1039/c3cp51616d.

PMID:
23793372
5.

Appropriate description of intermolecular interactions in the methane hydrates: an assessment of DFT methods.

Liu Y, Zhao J, Li F, Chen Z.

J Comput Chem. 2013 Jan 15;34(2):121-31. doi: 10.1002/jcc.23112. Epub 2012 Sep 5.

PMID:
22949382
6.

Theoretical Verification of Photoelectrochemical Water Oxidation Using Nanocrystalline TiO2 Electrodes.

Yanagida S, Yanagisawa S, Yamashita K, Jono R, Segawa H.

Molecules. 2015 May 27;20(6):9732-44. doi: 10.3390/molecules20069732.

7.
8.

Density functional theory assessment of molecular structures and energies of neutral and anionic Al(n) (n = 2-10) clusters.

Paranthaman S, Hong K, Kim J, Kim DE, Kim TK.

J Phys Chem A. 2013 Sep 26;117(38):9293-303. doi: 10.1021/jp4074398. Epub 2013 Sep 13.

PMID:
24028335
9.

Computational study on the reactions of H2O2 on TiO2 anatase (101) and rutile (110) surfaces.

Huang WF, Raghunath P, Lin MC.

J Comput Chem. 2011 Apr 30;32(6):1065-81. doi: 10.1002/jcc.21686. Epub 2010 Nov 4.

PMID:
21387334
10.

Studies on the structure, stability, and spectral signatures of hydride ion-water clusters.

Prakash M, Gopalsamy K, Subramanian V.

J Chem Phys. 2011 Dec 7;135(21):214308. doi: 10.1063/1.3663708.

PMID:
22149793
11.

Effect of additional hydrogen peroxide to H2O2...(H2O)n, n=1 and 2 complexes: quantum chemical study.

Kulkarni AD, Pathak RK, Bartolotti LJ.

J Chem Phys. 2006 Jun 7;124(21):214309.

PMID:
16774409
12.

Computational investigation of the oxidative deboronation of boroglycine, H2N-CH2-B(OH)2, Using H2O and H2O2.

Larkin JD, Markham GD, Milkevitch M, Brooks BR, Bock CW.

J Phys Chem A. 2009 Oct 15;113(41):11028-34. doi: 10.1021/jp904149w.

13.

Assessment of binding energies of atmospherically relevant clusters.

Elm J, Bilde M, Mikkelsen KV.

Phys Chem Chem Phys. 2013 Oct 21;15(39):16442-5. doi: 10.1039/c3cp52616j. Epub 2013 Aug 21.

PMID:
23963511
14.

Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface.

Sánchez VM, de la Llave E, Scherlis DA.

Langmuir. 2011 Mar 15;27(6):2411-9. doi: 10.1021/la103511c. Epub 2011 Feb 11.

PMID:
21314168
15.

Density-functional approaches to noncovalent interactions: a comparison of dispersion corrections (DFT-D), exchange-hole dipole moment (XDM) theory, and specialized functionals.

Burns LA, Vázquez-Mayagoitia A, Sumpter BG, Sherrill CD.

J Chem Phys. 2011 Feb 28;134(8):084107. doi: 10.1063/1.3545971.

PMID:
21361527
16.

Solvent effect on halogen bonding: the case of the I⋯O interaction.

Forni A, Rendine S, Pieraccini S, Sironi M.

J Mol Graph Model. 2012 Sep;38:31-9. doi: 10.1016/j.jmgm.2012.08.002. Epub 2012 Aug 8.

PMID:
23085155
17.

Modeling the noble metal/TiO2 (110) interface with hybrid DFT functionals: a periodic electrostatic embedded cluster model study.

Ammal SC, Heyden A.

J Chem Phys. 2010 Oct 28;133(16):164703. doi: 10.1063/1.3497037.

PMID:
21033815
19.

Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001).

Valero R, Gomes JR, Truhlar DG, Illas F.

J Chem Phys. 2008 Sep 28;129(12):124710. doi: 10.1063/1.2982923.

PMID:
19045051
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