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Items: 1 to 20 of 215

1.
2.

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
3.

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

PMID:
22949382
5.

Assessment of new meta and hybrid meta density functionals for predicting the geometry and binding energy of a challenging system: the dimer of H2S and benzene.

Leverentz HR, Truhlar DG.

J Phys Chem A. 2008 Jul 3;112(26):6009-16. doi: 10.1021/jp8018364. Epub 2008 Jun 10.

PMID:
18540587
6.

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 3rd.

J Chem Theory Comput. 2009 Apr 14;5(4):1016-26. doi: 10.1021/ct800549f. Epub 2009 Mar 12.

PMID:
26609610
7.

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 13;6(7):2071-85. doi: 10.1021/ct100119e. Epub 2010 May 26.

PMID:
26615935
9.

Conformational study of Z-Glu-OH and Z-Arg-OH: dispersion interactions versus conventional hydrogen bonding.

Jaeqx S, Du W, Meijer EJ, Oomens J, Rijs AM.

J Phys Chem A. 2013 Feb 14;117(6):1216-27. doi: 10.1021/jp3053339. Epub 2012 Nov 9.

PMID:
23095122
10.

Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules.

Hohenstein EG, Chill ST, Sherrill CD.

J Chem Theory Comput. 2008 Dec 9;4(12):1996-2000. doi: 10.1021/ct800308k. Epub 2008 Nov 19.

PMID:
26620472
11.

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
12.

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
13.

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
14.

Assessment of the accuracy of density functionals for prediction of relative energies and geometries of low-lying isomers of water hexamers.

Dahlke EE, Olson RM, Leverentz HR, Truhlar DG.

J Phys Chem A. 2008 May 1;112(17):3976-84. doi: 10.1021/jp077376k. Epub 2008 Apr 5.

PMID:
18393474
15.

π-Stacking, C-H/π, and halogen bonding interactions in bromobenzene and mixed bromobenzene-benzene clusters.

Reid SA, Nyambo S, Muzangwa L, Uhler B.

J Phys Chem A. 2013 Dec 19;117(50):13556-63. doi: 10.1021/jp407544c. Epub 2013 Sep 13.

PMID:
23978255
16.

Performance of Density Functionals for Activation Energies of Zr-Mediated Reactions.

Sun Y, Chen H.

J Chem Theory Comput. 2013 Nov 12;9(11):4735-43. doi: 10.1021/ct400432x. Epub 2013 Oct 10.

PMID:
26583392
17.

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
18.

Density functional approximations for charge transfer excitations with intermediate spatial overlap.

Li R, Zheng J, Truhlar DG.

Phys Chem Chem Phys. 2010 Oct 21;12(39):12697-701. doi: 10.1039/c0cp00549e. Epub 2010 Aug 24.

PMID:
20733991
19.
20.

Assessment of Kohn-Sham density functional theory and Møller-Plesset perturbation theory for ionic liquids.

Zahn S, MacFarlane DR, Izgorodina EI.

Phys Chem Chem Phys. 2013 Aug 28;15(32):13664-75. doi: 10.1039/c3cp51682b.

PMID:
23838824

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