Billy W McCann
Overview
Explore the profile of Billy W McCann including associated specialties, affiliations and a list of published articles.
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Articles
5
Citations
27
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Recent Articles
1.
McCann B, De Silva N, Windus T, Gordon M, Moyer B, Bryantsev V, et al.
Inorg Chem
. 2016 Feb;
55(12):5787-803.
PMID: 26883005
Computer-aided molecular design and high-throughput screening of viable host architectures can significantly reduce the efforts in the design of novel ligands for efficient extraction of rare earth elements. This paper...
2.
McCann B, Acevedo O
J Chem Theory Comput
. 2015 Nov;
9(2):944-50.
PMID: 26588737
Room temperature ionic liquid calculations require extensive sampling due to the large degree of localized structuring in the liquid phase relative to conventional solutions. Consequently, a large amount of computer...
3.
McCann B, McFarland S, Acevedo O
J Phys Chem A
. 2015 Jul;
119(32):8724-33.
PMID: 26202336
Experimental free energies of tautomerization, ΔGT, were used to benchmark the gas-phase predictions of 17 different quantum mechanical methods and eight basis sets for seven keto-enol tautomer pairs dominated by...
4.
Allen C, McCann B, Acevedo O
J Phys Chem B
. 2014 Jul;
119(3):743-52.
PMID: 25011571
Nucleophilic aromatic substitution (SNAr) reactions are particularly sensitive to medium effects and have been reported to benefit from ionic liquids. The SNAr reaction between cyclic secondary amines (i.e., piperidine, pyrrolidine,...
5.
McCann B, Song H, Kocer H, Cerkez I, Acevedo O, Worley S
J Phys Chem A
. 2012 Jun;
116(26):7245-52.
PMID: 22671993
The antimicrobial compounds 1-chloro-3,5,5-trimethylhydantoin and 3-chloro-1,5,5-trimethylhydantoin (1 and 2, respectively) have been synthesized and examined via a joint experimental and computational study. The measured rate of loss of oxidative chlorine...