Ellingson BA - Search Results

1

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK.

Ellingson BA, Geballe MT, Wlodek S, Bayly CI, Skillman AG, Nicholls A. Ellingson BA, et al. J Comput Aided Mol Des. 2014 Mar;28(3):289-98. doi: 10.1007/s10822-014-9720-8. Epub 2014 Mar 16. J Comput Aided Mol Des. 2014. PMID: 24633516 Free PMC article.

2

Analysis of SM8 and Zap TK calculations and their geometric sensitivity.

Ellingson BA, Skillman AG, Nicholls A. Ellingson BA, et al. J Comput Aided Mol Des. 2010 Apr;24(4):335-42. doi: 10.1007/s10822-010-9355-3. Epub 2010 Apr 30. J Comput Aided Mol Des. 2010. PMID: 20432055

3

Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.

Hawkins PC, Skillman AG, Warren GL, Ellingson BA, Stahl MT. Hawkins PC, et al. Among authors: ellingson ba. J Chem Inf Model. 2010 Apr 26;50(4):572-84. doi: 10.1021/ci100031x. J Chem Inf Model. 2010. PMID: 20235588 Free PMC article.

4

Reactions of hydrogen atom with hydrogen peroxide.

Ellingson BA, Theis DP, Tishchenko O, Zheng J, Truhlar DG. Ellingson BA, et al. J Phys Chem A. 2007 Dec 27;111(51):13554-66. doi: 10.1021/jp077379x. Epub 2007 Dec 6. J Phys Chem A. 2007. PMID: 18052356

5

Multicoefficient Gaussian-3 calculation of the rate constant for the OH + CH4 reaction and its 12C/13C kinetic isotope effect with emphasis on the effects of coordinate system and torsional treatment.

Ellingson BA, Pu J, Lin H, Zhao Y, Truhlar DG. Ellingson BA, et al. J Phys Chem A. 2007 Nov 15;111(45):11706-17. doi: 10.1021/jp072843j. Epub 2007 Oct 20. J Phys Chem A. 2007. PMID: 17949061

6

Explanation of the unusual temperature dependence of the atmospherically important OH + H(2)S --> H(2)O + HS reaction and prediction of the rate constant at combustion temperatures.

Ellingson BA, Truhlar DG. Ellingson BA, et al. J Am Chem Soc. 2007 Oct 24;129(42):12765-71. doi: 10.1021/ja072538b. Epub 2007 Oct 2. J Am Chem Soc. 2007. PMID: 17910447

7

Statistical thermodynamics of bond torsional modes: tests of separable, almost-separable, and improved Pitzer-Gwinn approximations.

Ellingson BA, Lynch VA, Mielke SL, Truhlar DG. Ellingson BA, et al. J Chem Phys. 2006 Aug 28;125(8):084305. doi: 10.1063/1.2219441. J Chem Phys. 2006. PMID: 16965010

8

Temperature dependence of carbon-13 kinetic isotope effects of importance to global climate change.

Lin H, Zhao Y, Ellingson BA, Pu J, Truhlar DG. Lin H, et al. Among authors: ellingson ba. J Am Chem Soc. 2005 Mar 9;127(9):2830-1. doi: 10.1021/ja0434026. J Am Chem Soc. 2005. PMID: 15740100

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