Shields GC - Search Results

1

Absolute pK(a) determinations for substituted phenols.

Liptak MD, Gross KC, Seybold PG, Feldgus S, Shields GC. Liptak MD, et al. Among authors: shields gc. J Am Chem Soc. 2002 Jun 5;124(22):6421-7. doi: 10.1021/ja012474j. J Am Chem Soc. 2002. PMID: 12033873

2

Accurate pK(a) calculations for carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods.

Liptak MD, Shields GC. Liptak MD, et al. Among authors: shields gc. J Am Chem Soc. 2001 Aug 1;123(30):7314-9. doi: 10.1021/ja010534f. J Am Chem Soc. 2001. PMID: 11472159

3

Thermodynamics of forming water clusters at various temperatures and pressures by Gaussian-2, Gaussian-3, complete basis set-QB3, and complete basis set-APNO model chemistries; implications for atmospheric chemistry.

Dunn ME, Pokon EK, Shields GC. Dunn ME, et al. Among authors: shields gc. J Am Chem Soc. 2004 Mar 3;126(8):2647-53. doi: 10.1021/ja038928p. J Am Chem Soc. 2004. PMID: 14982475

4

Comparison of CBS-QB3, CBS-APNO, G2, and G3 thermochemical predictions with experiment for formation of ionic clusters of hydronium and hydroxide ions complexed with water.

Pickard FC 4th, Pokon EK, Liptak MD, Shields GC. Pickard FC 4th, et al. Among authors: shields gc. J Chem Phys. 2005 Jan 8;122(2):024302. doi: 10.1063/1.1811611. J Chem Phys. 2005. PMID: 15638581

5

Ortho effect in the Bergman cyclization: electronic and steric effects in hydrogen abstraction by 1-substituted naphthalene 5,8-diradicals.

Pickard FC 4th, Shepherd RL, Gillis AE, Dunn ME, Feldgus S, Kirschner KN, Shields GC, Manoharan M, Alabugin IV. Pickard FC 4th, et al. Among authors: shields gc. J Phys Chem A. 2006 Feb 23;110(7):2517-26. doi: 10.1021/jp0562835. J Phys Chem A. 2006. PMID: 16480313

6

Computational design and experimental discovery of an antiestrogenic peptide derived from alpha-fetoprotein.

Kirschner KN, Lexa KW, Salisburg AM, Alser KA, Joseph L, Andersen TT, Bennett JA, Jacobson HI, Shields GC. Kirschner KN, et al. Among authors: shields gc. J Am Chem Soc. 2007 May 16;129(19):6263-8. doi: 10.1021/ja070202w. Epub 2007 Apr 19. J Am Chem Soc. 2007. PMID: 17441722 Free PMC article.

7

Efficient and accurate characterization of the Bergman cyclization for several enediynes including an expanded substructure of esperamicin A1.

Sherer EC, Kirschner KN, Pickard FC 4th, Rein C, Feldgus S, Shields GC. Sherer EC, et al. Among authors: shields gc. J Phys Chem B. 2008 Dec 25;112(51):16917-34. doi: 10.1021/jp807341t. J Phys Chem B. 2008. PMID: 19053814 Free PMC article.

8

Comparison of model chemistry and density functional theory thermochemical predictions with experiment for formation of ionic clusters of the ammonium cation complexed with water and ammonia; atmospheric implications.

Pickard FC 4th, Dunn ME, Shields GC. Pickard FC 4th, et al. Among authors: shields gc. J Phys Chem A. 2005 Jun 9;109(22):4905-10. doi: 10.1021/jp0514372. J Phys Chem A. 2005. PMID: 16833837

9

In search of CS2(H2O)(n=1-4) clusters.

Kirschner KN, Hartt GM, Evans TM, Shields GC. Kirschner KN, et al. Among authors: shields gc. J Chem Phys. 2007 Apr 21;126(15):154320. doi: 10.1063/1.2436878. J Chem Phys. 2007. PMID: 17461639

10

Hydration of OCS with one to four water molecules in atmospheric and laboratory conditions.

Hartt GM, Shields GC, Kirschner KN. Hartt GM, et al. Among authors: shields gc. J Phys Chem A. 2008 May 15;112(19):4490-5. doi: 10.1021/jp800229k. Epub 2008 Apr 18. J Phys Chem A. 2008. PMID: 18422291

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