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Items: 1 to 20 of 219

1.

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
2.

Troubles in the Systematic Prediction of Transition Metal Thermochemistry with Contemporary Out-of-the-Box Methods.

Minenkov Y, Chermak E, Cavallo L.

J Chem Theory Comput. 2016 Apr 12;12(4):1542-60. doi: 10.1021/acs.jctc.5b01163. Epub 2016 Apr 4.

PMID:
27002380
3.
4.

Accuracy of DLPNO-CCSD(T) method for noncovalent bond dissociation enthalpies from coinage metal cation complexes.

Minenkov Y, Chermak E, Cavallo L.

J Chem Theory Comput. 2015 Oct 13;11(10):4664-76. doi: 10.1021/acs.jctc.5b00584. Epub 2015 Sep 4.

PMID:
26574257
5.
6.

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions.

Dohm S, Hansen A, Steinmetz M, Grimme S, Checinski MP.

J Chem Theory Comput. 2018 May 8;14(5):2596-2608. doi: 10.1021/acs.jctc.7b01183. Epub 2018 Apr 4.

PMID:
29565586
7.
8.

Theoretical thermodynamics for large molecules: walking the thin line between accuracy and computational cost.

Schwabe T, Grimme S.

Acc Chem Res. 2008 Apr;41(4):569-79. doi: 10.1021/ar700208h. Epub 2008 Mar 7.

PMID:
18324790
9.

Accurate bond dissociation enthalpies by using doubly hybrid XYG3 functional.

Zhang IY, Wu J, Luo Y, Xu X.

J Comput Chem. 2011 Jul 15;32(9):1824-38. doi: 10.1002/jcc.21764. Epub 2011 Mar 31.

PMID:
21455960
10.

Benchmark study of the performance of density functional theory for bond activations with (ni,pd)-based transition-metal catalysts.

Steinmetz M, Grimme S.

ChemistryOpen. 2013 Jun;2(3):115-24. doi: 10.1002/open.201300012. Epub 2013 Jun 3.

11.

Assessment of Theoretical Methods for Complexes of Gold(I) and Gold(III) with Unsaturated Aliphatic Hydrocarbon: Which Density Functional Should We Choose?

Kang R, Chen H, Shaik S, Yao J.

J Chem Theory Comput. 2011 Dec 13;7(12):4002-11. doi: 10.1021/ct200656p. Epub 2011 Nov 28.

PMID:
26598346
12.
13.

Benchmark Study of the Structural and Thermochemical Properties of a Dihydroazulene/Vinylheptafulvene Photoswitch.

Koerstz M, Elm J, Mikkelsen KV.

J Phys Chem A. 2017 Apr 27;121(16):3148-3154. doi: 10.1021/acs.jpca.7b01207. Epub 2017 Apr 14.

PMID:
28350172
14.

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
16.

Validation of electronic structure methods for isomerization reactions of large organic molecules.

Luo S, Zhao Y, Truhlar DG.

Phys Chem Chem Phys. 2011 Aug 14;13(30):13683-9. doi: 10.1039/c1cp20834a. Epub 2011 Jul 4.

PMID:
21725572
17.

Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study.

Huenerbein R, Schirmer B, Moellmann J, Grimme S.

Phys Chem Chem Phys. 2010 Jul 14;12(26):6940-8. doi: 10.1039/c003951a. Epub 2010 May 11.

PMID:
20461239
18.
19.

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions.

Goerigk L, Grimme S.

Phys Chem Chem Phys. 2011 Apr 14;13(14):6670-88. doi: 10.1039/c0cp02984j. Epub 2011 Mar 7.

PMID:
21384027
20.

The MC-DFT approach including the SCS-MP2 energies to the new Minnesota-type functionals.

Liu PC, Hu WP.

J Comput Chem. 2014 Aug 5;35(21):1560-7. doi: 10.1002/jcc.23656. Epub 2014 Jun 13.

PMID:
24923999

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