Benjamin A Ellingson
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Explore the profile of Benjamin A Ellingson including associated specialties, affiliations and a list of published articles.
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8
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652
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Recent Articles
1.
Ellingson B, Geballe M, Wlodek S, Bayly C, Skillman A, Nicholls A
J Comput Aided Mol Des
. 2014 Mar;
28(3):289-98.
PMID: 24633516
Several submissions for the SAMPL4 hydration free energy set were calculated using OpenEye tools, including many that were among the top performing submissions. All of our best submissions used AM1BCC...
2.
Ellingson B, Skillman A, Nicholls A
J Comput Aided Mol Des
. 2010 May;
24(4):335-42.
PMID: 20432055
A prospective study of aqueous solvation energies was done using the SM8 and Zap TK models for a variety of geometries. CM4M charges calculated with M06 and M06-2X were found...
3.
Hawkins P, Skillman A, Warren G, Ellingson B, Stahl M
J Chem Inf Model
. 2010 Mar;
50(4):572-84.
PMID: 20235588
Here, we present the algorithm and validation for OMEGA, a systematic, knowledge-based conformer generator. The algorithm consists of three phases: assembly of an initial 3D structure from a library of...
4.
Ellingson B, Theis D, Tishchenko O, Zheng J, Truhlar D
J Phys Chem A
. 2007 Dec;
111(51):13554-66.
PMID: 18052356
Rate coefficients are calculated using canonical variational transition state theory with multidimensional tunneling (CVT/SCT) for the reactions H + H2O2 --> H2O + OH (1a) and H + H2O2 -->...
5.
Ellingson B, Pu J, Lin H, Zhao Y, Truhlar D
J Phys Chem A
. 2007 Oct;
111(45):11706-17.
PMID: 17949061
Rate constants and (12)C/(13)C kinetic isotope effects are calculated by direct dynamics for the OH + CH(4) --> H(2)O + CH(3) reaction. The electronic structure calculations required to generate the...
6.
Ellingson B, Truhlar D
J Am Chem Soc
. 2007 Oct;
129(42):12765-71.
PMID: 17910447
Rate constants for the OH + H2S --> H2O + HS reaction, which is important for both atmospheric chemistry and combustion, are calculated by direct dynamics with the M06-2X density...
7.
Ellingson B, Lynch V, Mielke S, Truhlar D
J Chem Phys
. 2006 Sep;
125(8):084305.
PMID: 16965010
Practical approximation schemes for calculating partition functions of torsional modes are tested against accurate quantum mechanical results for H(2)O(2) and six isotopically substituted hydrogen peroxides. The schemes are classified on...
8.
Lin H, Zhao Y, Ellingson B, Pu J, Truhlar D
J Am Chem Soc
. 2005 Mar;
127(9):2830-1.
PMID: 15740100
We report here a theoretical study of the 13C kinetic isotope effect (KIE) and its temperature dependence for the reaction OH + CH4 --> H2O + CH3, the major sink...