Krisiloff DB - Search Results

1

Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory.

Krisiloff DB, Krauter CM, Ricci FJ, Carter EA. Krisiloff DB, et al. J Chem Theory Comput. 2015 Nov 10;11(11):5242-51. doi: 10.1021/acs.jctc.5b00762. Epub 2015 Oct 28. J Chem Theory Comput. 2015. PMID: 26574318

2

Approximately size extensive local Multireference Singles and Doubles Configuration Interaction.

Krisiloff DB, Carter EA. Krisiloff DB, et al. Phys Chem Chem Phys. 2012 Jun 7;14(21):7710-7. doi: 10.1039/c2cp23757a. Epub 2012 Feb 22. Phys Chem Chem Phys. 2012. PMID: 22358179

3

Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene.

Das A, Müller T, Plasser F, Krisiloff DB, Carter EA, Lischka H. Das A, et al. Among authors: krisiloff db. J Chem Theory Comput. 2017 Jun 13;13(6):2612-2622. doi: 10.1021/acs.jctc.7b00156. Epub 2017 May 2. J Chem Theory Comput. 2017. PMID: 28441477

4

Analysis of and remedies for unphysical ground states of the multireference averaged coupled-pair functional.

Krisiloff DB, Oyeyemi VB, Libisch F, Carter EA. Krisiloff DB, et al. J Chem Phys. 2014 Jan 14;140(2):024102. doi: 10.1063/1.4861035. J Chem Phys. 2014. PMID: 24437860

5

Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons.

Oyeyemi VB, Krisiloff DB, Keith JA, Libisch F, Pavone M, Carter EA. Oyeyemi VB, et al. Among authors: krisiloff db. J Chem Phys. 2014 Jan 28;140(4):044317. doi: 10.1063/1.4862159. J Chem Phys. 2014. PMID: 25669533

6

Bond dissociation energies of C10 and C18 methyl esters from local multireference averaged-coupled pair functional theory.

Oyeyemi VB, Dieterich JM, Krisiloff DB, Tan T, Carter EA. Oyeyemi VB, et al. Among authors: krisiloff db. J Phys Chem A. 2015 Apr 9;119(14):3429-39. doi: 10.1021/jp512974k. Epub 2015 Mar 25. J Phys Chem A. 2015. PMID: 25775253

7

Ab initio reaction kinetics of hydrogen abstraction from methyl formate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals.

Tan T, Pavone M, Krisiloff DB, Carter EA. Tan T, et al. Among authors: krisiloff db. J Phys Chem A. 2012 Aug 23;116(33):8431-43. doi: 10.1021/jp304811z. Epub 2012 Aug 10. J Phys Chem A. 2012. PMID: 22830521

8

Correction to "Ab initio reaction kinetics of hydrogen abstraction from methyl formate by hydrogen, methyl, oxygen, hydroxyl, and hydroperoxy radicals".

Tan T, Pavone M, Krisiloff DB, Carter EA. Tan T, et al. Among authors: krisiloff db. J Phys Chem A. 2015 Mar 12;119(10):2186. doi: 10.1021/acs.jpca.5b01185. Epub 2015 Feb 19. J Phys Chem A. 2015. PMID: 25695734 No abstract available.

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