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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19
Citations
104
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Recent Articles
1.
Mielke S, Truhlar D
J Chem Phys
. 2016 Jan;
144(3):034110.
PMID: 26801023
Using Feynman path integrals, a molecular partition function can be written as a double integral with the inner integral involving all closed paths centered at a given molecular configuration, and...
2.
Mielke S, Truhlar D
J Chem Theory Comput
. 2015 Nov;
8(5):1589-96.
PMID: 26593652
We present two new methods to accelerate the convergence of Feynman path integral calculations of thermodynamic partition functions. The first enhancement uses information from instantaneous normal mode (INM) calculations to...
3.
Mielke S, Truhlar D
J Chem Phys
. 2015 Feb;
142(4):044105.
PMID: 25637967
We present an improved version of our "path-by-path" enhanced same path extrapolation scheme for Feynman path integral (FPI) calculations that permits rapid convergence with discretization errors ranging from O(P(-6)) to...
4.
de Oliveira-Filho A, Ornellas F, Peterson K, Mielke S
J Phys Chem A
. 2013 Nov;
117(48):12703-10.
PMID: 24246055
The O((3)P) + HBr → OH + Br and O((3)P) + DBr → OD + Br reactions are studied on a recent high-quality ab initio-based potential energy surface. Thermal rate...
5.
Mielke S, Chakraborty A, Truhlar D
J Phys Chem A
. 2013 Apr;
117(32):7327-43.
PMID: 23565728
We present vibrational configuration interaction calculations employing the Watson Hamiltonian and a multimode expansion. Results for the lowest 36 eigenvalues of the zero total angular momentum rovibrational spectrum of methane...
6.
Mielke S, Dinpajooh M, Siepmann J, Truhlar D
J Chem Phys
. 2013 Jan;
138(1):014110.
PMID: 23298031
We present a procedure to calculate ensemble averages, thermodynamic derivatives, and coordinate distributions by effective classical potential methods. In particular, we consider the displaced-points path integral (DPPI) method, which yields...
7.
Fleming D, Arseneau D, Sukhorukov O, Brewer J, Mielke S, Truhlar D, et al.
J Chem Phys
. 2011 Nov;
135(18):184310.
PMID: 22088068
The neutral muonic helium atom (4)Heμ, in which one of the electrons of He is replaced by a negative muon, may be effectively regarded as the heaviest isotope of the...
8.
Zheng J, Yu T, Papajak E, Alecu I, Mielke S, Truhlar D
Phys Chem Chem Phys
. 2011 May;
13(23):10885-907.
PMID: 21562655
Many methods for correcting harmonic partition functions for the presence of torsional motions employ some form of one-dimensional torsional treatment to replace the harmonic contribution of a specific normal mode....
9.
Fleming D, Arseneau D, Sukhorukov O, Brewer J, Mielke S, Schatz G, et al.
Science
. 2011 Jan;
331(6016):448-50.
PMID: 21273484
The neutral muonic helium atom may be regarded as the heaviest isotope of the hydrogen atom, with a mass of ~4.1 atomic mass units ((4.1)H), because the negative muon almost...
10.
Mielke S, Truhlar D
J Phys Chem A
. 2009 Mar;
113(16):4817-27.
PMID: 19290606
We present two enhancements to our methods for calculating vibrational-rotational free energies by Feynman path integrals, namely, a sequential sectioning scheme for efficiently generating random free-particle paths and a stratified...