Format
Sort by
Items per page

Send to

Choose Destination

Links from PubMed

Items: 1 to 20 of 191

1.

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
2.

Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters.

Elm J, Bilde M, Mikkelsen KV.

J Chem Theory Comput. 2012 Jun 12;8(6):2071-7. doi: 10.1021/ct300192p. Epub 2012 May 2.

PMID:
26593839
3.

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.

Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.

Minenkov Y, Wang H, Wang Z, Sarathy SM, Cavallo L.

J Chem Theory Comput. 2017 Aug 8;13(8):3537-3560. doi: 10.1021/acs.jctc.7b00335. Epub 2017 Jul 10.

PMID:
28636351
6.
7.
8.

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
9.

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
10.

Quantifying the Performances of DFT for Predicting Vibrationally Resolved Optical Spectra: Asymmetric Fluoroborate Dyes as Working Examples.

Bednarska J, Zaleśny R, Bartkowiak W, Ośmiałowski B, Medved' M, Jacquemin D.

J Chem Theory Comput. 2017 Sep 12;13(9):4347-4356. doi: 10.1021/acs.jctc.7b00469. Epub 2017 Aug 24.

PMID:
28777575
11.

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 14;11(4):1428-38. doi: 10.1021/ct5009119. Epub 2015 Mar 4.

PMID:
26574354
12.

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
13.

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.
16.

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
17.

Performance of Density Functionals for Activation Energies of Re-Catalyzed Organic Reactions.

Sun Y, Chen H.

J Chem Theory Comput. 2014 Feb 11;10(2):579-88. doi: 10.1021/ct4010855. Epub 2014 Jan 7.

PMID:
26580034
18.

Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies.

DiLabio GA, Johnson ER, Otero-de-la-Roza A.

Phys Chem Chem Phys. 2013 Aug 21;15(31):12821-8. doi: 10.1039/c3cp51559a.

PMID:
23803877
19.

Calculating CD Spectra of Flexible Peptides: An Assessment of TD-DFT Functionals.

Brkljača Z, Mališ M, Smith DM, Smith AS.

J Chem Theory Comput. 2014 Aug 12;10(8):3270-9. doi: 10.1021/ct500071t. Epub 2014 Jun 20.

PMID:
26588296
20.

Supplemental Content

Support Center