Deyonker NJ - Search Results

1

Quantitative computational thermochemistry of transition metal species.

Deyonker NJ, Peterson KA, Steyl G, Wilson AK, Cundari TR. Deyonker NJ, et al. J Phys Chem A. 2007 Nov 8;111(44):11269-77. doi: 10.1021/jp0715023. Epub 2007 May 15. J Phys Chem A. 2007. PMID: 17500547

2

Evaluating the active site-substrate interplay between x-ray crystal structure and molecular dynamics in chorismate mutase.

Summers TJ, Hemmati R, Miller JE, Agbaglo DA, Cheng Q, DeYonker NJ. Summers TJ, et al. Among authors: deyonker nj. J Chem Phys. 2023 Feb 14;158(6):065101. doi: 10.1063/5.0127106. J Chem Phys. 2023. PMID: 36792523

3

Low-lying electronic states of FeNC and FeCN: a theoretical journey into isomerization and quartet/sextet competition.

DeYonker NJ, Yamaguchi Y, Allen WD, Pak C, Schaefer HF 3rd, Peterson KA. DeYonker NJ, et al. J Chem Phys. 2004 Mar 8;120(10):4726-41. doi: 10.1063/1.1636719. J Chem Phys. 2004. PMID: 15267333

4

Application of equation-of-motion coupled-cluster methods to low-lying singlet and triplet electronic states of HBO and BOH.

DeYonker NJ, Li S, Yamaguchi Y, Schaefer HF, Crawford TD, King RA, Peterson KA. DeYonker NJ, et al. J Chem Phys. 2005 Jun 15;122(23):234316. doi: 10.1063/1.1927078. J Chem Phys. 2005. PMID: 16008450

5

The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods.

DeYonker NJ, Cundari TR, Wilson AK. DeYonker NJ, et al. J Chem Phys. 2006 Mar 21;124(11):114104. doi: 10.1063/1.2173988. J Chem Phys. 2006. PMID: 16555871

6

Accurate enthalpies of formation of alkali and alkaline earth metal oxides and hydroxides: assessment of the correlation consistent composite approach (ccCA).

Ho DS, DeYonker NJ, Wilson AK, Cundari TR. Ho DS, et al. Among authors: deyonker nj. J Phys Chem A. 2006 Aug 10;110(31):9767-70. doi: 10.1021/jp062624i. J Phys Chem A. 2006. PMID: 16884209

7

The correlation-consistent composite approach: application to the G3/99 test set.

DeYonker NJ, Grimes T, Yockel S, Dinescu A, Mintz B, Cundari TR, Wilson AK. DeYonker NJ, et al. J Chem Phys. 2006 Sep 14;125(10):104111. doi: 10.1063/1.2236116. J Chem Phys. 2006. PMID: 16999519

8

Computational s-block thermochemistry with the correlation consistent composite approach.

DeYonker NJ, Ho DS, Wilson AK, Cundari TR. DeYonker NJ, et al. J Phys Chem A. 2007 Oct 25;111(42):10776-80. doi: 10.1021/jp0736241. Epub 2007 Oct 3. J Phys Chem A. 2007. PMID: 17914764

9

Systematically convergent correlation consistent basis sets for molecular core-valence correlation effects: the third-row atoms gallium through krypton.

Deyonker NJ, Peterson KA, Wilson AK. Deyonker NJ, et al. J Phys Chem A. 2007 Nov 8;111(44):11383-93. doi: 10.1021/jp0747757. Epub 2007 Oct 6. J Phys Chem A. 2007. PMID: 17918918

10

Performance of the correlation consistent composite approach for transition states: a comparison to G3B theory.

Grimes TV, Wilson AK, DeYonker NJ, Cundari TR. Grimes TV, et al. Among authors: deyonker nj. J Chem Phys. 2007 Oct 21;127(15):154117. doi: 10.1063/1.2790011. J Chem Phys. 2007. PMID: 17949142 Free article.

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