349 related articles for article (PubMed ID: 23460024)
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; 15(15):5539-52. PubMed ID: 23460024
[TBL] [Abstract][Full Text] [Related]
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; 37(9):787-94. PubMed ID: 26515122
[TBL] [Abstract][Full Text] [Related]
3. 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; 15(30):12674-9. PubMed ID: 23793372
[TBL] [Abstract][Full Text] [Related]
4. 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; 34(2):121-31. PubMed ID: 22949382
[TBL] [Abstract][Full Text] [Related]
5. H
Li H; Li Y; Sun L; Xun S; Jiang W; Zhang M; Zhu W; Li H
J Mol Graph Model; 2018 Sep; 84():166-173. PubMed ID: 30005297
[TBL] [Abstract][Full Text] [Related]
6. Density functionals with broad applicability in chemistry.
Zhao Y; Truhlar DG
Acc Chem Res; 2008 Feb; 41(2):157-67. PubMed ID: 18186612
[TBL] [Abstract][Full Text] [Related]
7. Theoretical Verification of Photoelectrochemical Water Oxidation Using Nanocrystalline TiO2 Electrodes.
Yanagida S; Yanagisawa S; Yamashita K; Jono R; Segawa H
Molecules; 2015 May; 20(6):9732-44. PubMed ID: 26023936
[TBL] [Abstract][Full Text] [Related]
8. Performance of M06, M06-2X, and M06-HF density functionals for conformationally flexible anionic clusters: M06 functionals perform better than B3LYP for a model system with dispersion and ionic hydrogen-bonding interactions.
Walker M; Harvey AJ; Sen A; Dessent CE
J Phys Chem A; 2013 Nov; 117(47):12590-600. PubMed ID: 24147965
[TBL] [Abstract][Full Text] [Related]
9. 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; 117(38):9293-303. PubMed ID: 24028335
[TBL] [Abstract][Full Text] [Related]
10. Assessment of binding energies of atmospherically relevant clusters.
Elm J; Bilde M; Mikkelsen KV
Phys Chem Chem Phys; 2013 Oct; 15(39):16442-5. PubMed ID: 23963511
[TBL] [Abstract][Full Text] [Related]
11. 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; 32(6):1065-81. PubMed ID: 21387334
[TBL] [Abstract][Full Text] [Related]
12. On the Performances of the M06 Family of Density Functionals for Electronic Excitation Energies.
Jacquemin D; Perpète EA; Ciofini I; Adamo C; Valero R; Zhao Y; Truhlar DG
J Chem Theory Comput; 2010 Jul; 6(7):2071-85. PubMed ID: 26615935
[TBL] [Abstract][Full Text] [Related]
13. Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)
Vorontsov AV; Smirniotis PG
J Mol Model; 2017 Aug; 23(8):223. PubMed ID: 28707251
[TBL] [Abstract][Full Text] [Related]
14. Studies on the structure, stability, and spectral signatures of hydride ion-water clusters.
Prakash M; Gopalsamy K; Subramanian V
J Chem Phys; 2011 Dec; 135(21):214308. PubMed ID: 22149793
[TBL] [Abstract][Full Text] [Related]
15. 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; 124(21):214309. PubMed ID: 16774409
[TBL] [Abstract][Full Text] [Related]
16. Adsorption of R-OH molecules on TiO2 surfaces at the solid-liquid interface.
Sánchez VM; de la Llave E; Scherlis DA
Langmuir; 2011 Mar; 27(6):2411-9. PubMed ID: 21314168
[TBL] [Abstract][Full Text] [Related]
17. Tuning the charge state of Ag and Au atoms and clusters deposited on oxide surfaces by doping: a DFT study of the adsorption properties of nitrogen- and niobium-doped TiO2 and ZrO2.
Schlexer P; Ruiz Puigdollers A; Pacchioni G
Phys Chem Chem Phys; 2015 Sep; 17(34):22342-60. PubMed ID: 26248205
[TBL] [Abstract][Full Text] [Related]
18. Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters.
Bryantsev VS; Diallo MS; van Duin AC; Goddard WA
J Chem Theory Comput; 2009 Apr; 5(4):1016-26. PubMed ID: 26609610
[TBL] [Abstract][Full Text] [Related]
19. Comparative Assessment of DFT Performances in Ru- and Rh-Promoted σ-Bond Activations.
Sun Y; Hu L; Chen H
J Chem Theory Comput; 2015 Apr; 11(4):1428-38. PubMed ID: 26574354
[TBL] [Abstract][Full Text] [Related]
20. A Detailed Comparative Analysis of the Structural Stability and Electron-Phonon Properties of ZrO
Nematov DD; Burhonzoda AS; Kholmurodov KT; Lyubchyk AI; Lyubchyk SI
Nanomaterials (Basel); 2023 Sep; 13(19):. PubMed ID: 37836297
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
