Steven L Mielke
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Explore the profile of Steven L Mielke including associated specialties, affiliations and a list of published articles.
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Articles
19
Citations
104
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Recent Articles
11.
Mielke S, Schwenke D, Schatz G, Garrett B, Peterson K
J Phys Chem A
. 2009 Mar;
113(16):4479-88.
PMID: 19290604
Multireference configuration interaction (MRCI) calculations of the Born-Oppenheimer diagonal correction (BODC) for H(3) were performed at 1397 symmetry-unique configurations using the Handy-Yamaguchi-Schaefer approach; isotopic substitution leads to 4041 symmetry-unique configurations...
12.
Anderson K, Mielke S, Siepmann J, Truhlar D
J Phys Chem A
. 2009 Jan;
113(10):2053-9.
PMID: 19173581
Recent work has focused attention on possible shifts in the bond angle distribution of CO(2) as a consequence of intermolecular interactions in the supercritical phase. To investigate the temperature and...
13.
Peng B, Locascio M, Zapol P, Li S, Mielke S, Schatz G, et al.
Nat Nanotechnol
. 2008 Oct;
3(10):626-31.
PMID: 18839003
The excellent mechanical properties of carbon nanotubes are being exploited in a growing number of applications from ballistic armour to nanoelectronics. However, measurements of these properties have not achieved the...
14.
Mielke S, Belytschko T, Schatz G
Annu Rev Phys Chem
. 2006 Oct;
58:185-209.
PMID: 17059367
Theoretical calculations on undefected nanoscale materials predict impressive mechanical properties. In this review we summarize the status of experimental efforts to directly measure the fracture strengths of inorganic and carbon...
15.
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...
16.
Lynch V, Mielke S, Truhlar D
J Phys Chem A
. 2006 Jul;
109(44):10092-9.
PMID: 16838929
Accurate quantum mechanical (QM) vibrational-rotational partition functions for HOOD, D(2)O(2), H(18)OOH, H(2)(18)O(2), D(18)OOH, and H(18)OOD are determined using a realistic potential energy surface for temperatures ranging from 300 to 2400...
17.
Mielke S, Schwenke D, Peterson K
J Chem Phys
. 2005 Jun;
122(22):224313.
PMID: 15974674
We present a detailed ab initio study of the effect that the Born-Oppenheimer diagonal correction (BODC) has on the saddle-point properties of the H3 system and its isotopomers. Benchmark values...
18.
Lynch V, Mielke S, Truhlar D
J Chem Phys
. 2004 Sep;
121(11):5148-62.
PMID: 15352807
Accurate quantum mechanical partition functions and absolute free energies of H(2)O(2) are determined using a realistic potential energy surface [J. Koput, S. Carter, and N. C. Handy, J. Phys. Chem....
19.
Mielke S, Peterson K, Schwenke D, Garrett B, Truhlar D, Michael J, et al.
Phys Rev Lett
. 2003 Aug;
91(6):063201.
PMID: 12935072
New experimental and theoretical rate constants for two isotopologs of the simplest chemical reaction, H+H2-->H2+H, are presented. The theoretical results are obtained using accurate quantum dynamics with a converged Born-Oppenheimer...