DeYonker NJ - Search Results

1

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

2

The extremely flat torsional potential energy surface of oxalyl chloride.

Kim S, Wheeler SE, Deyonker NJ, Schaefer HF. Kim S, et al. Among authors: deyonker nj. J Chem Phys. 2005 Jun 15;122(23):234313. doi: 10.1063/1.1926271. J Chem Phys. 2005. PMID: 16008447

3

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

4

The ground and two lowest-lying singlet excited electronic states of copper hydroxide (CuOH).

Wang S, Paul A, DeYonker NJ, Yamaguchi Y, Schaefer HF. Wang S, et al. Among authors: deyonker nj. J Chem Phys. 2005 Jul 1;123(1):014313. doi: 10.1063/1.1944726. J Chem Phys. 2005. PMID: 16035841

5

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

6

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

7

Taming the low-lying electronic states of FeH.

DeYonker NJ, Allen WD. DeYonker NJ, et al. J Chem Phys. 2012 Dec 21;137(23):234303. doi: 10.1063/1.4767771. J Chem Phys. 2012. PMID: 23267482

8

Is near-"spectroscopic accuracy" possible for heavy atoms and coupled cluster theory? An investigation of the first ionization potentials of the atoms Ga-Kr.

DeYonker NJ, Peterson KA. DeYonker NJ, et al. J Chem Phys. 2013 Apr 28;138(16):164312. doi: 10.1063/1.4801854. J Chem Phys. 2013. PMID: 23635143

9

The electronic structure of vanadium monochloride cation (VCl(+)): tackling the complexities of transition metal species.

DeYonker NJ, Halfen DT, Allen WD, Ziurys LM. DeYonker NJ, et al. J Chem Phys. 2014 Nov 28;141(20):204302. doi: 10.1063/1.4901239. J Chem Phys. 2014. PMID: 25429937

10

Towards a quantum chemical protocol for the prediction of rovibrational spectroscopic data for transition metal molecules: Exploration of CuCN, CuOH, and CuCCH.

Cheng Q, Fortenberry RC, DeYonker NJ. Cheng Q, et al. Among authors: deyonker nj. J Chem Phys. 2017 Dec 21;147(23):234303. doi: 10.1063/1.5006931. J Chem Phys. 2017. PMID: 29272934

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