Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Steven L. Mielke"'
Publikováno v:
Molecular Physics. 113:160-175
Isotopic substitution of muonium for hydrogen provides an unparalleled opportunity to deepen our understanding of quantum mass effects on chemical reactions. A recent topical review in this journal of the thermal and vibrationally state-selected reac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::be521dd7ff815029d0eb91726cc78d00
https://doi.org/10.1080/00268976.2014.951416
https://doi.org/10.1080/00268976.2014.951416
Publikováno v:
The Journal of Physical Chemistry A. 117:12703-12710
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 constants over the 200-1000 K temperature range, calculated using variational transition
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36eaeac704b02178a8090c3d9ad8ffd4
https://doi.org/10.1021/jp4090684
https://doi.org/10.1021/jp4090684
Publikováno v:
The Journal of Physical Chemistry A. 117:7327-7343
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 agree with the accura
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a851a23f2943237c3fafed188b6a70c5
https://doi.org/10.1021/jp4011789
https://doi.org/10.1021/jp4011789
Autor:
George C. Schatz, Steven L. Mielke, Donald G. Fleming, Kirk A. Peterson, Eiko Torikai, Takamasa Momose, Katsuhiko Ishida, Donald G. Truhlar, Francis L. Pratt, Bruce C. Garrett, Pavel Bakule, Oleksandr Sukhorukov
Publikováno v:
The Journal of Physical Chemistry Letters. 3:2755-2760
We report a new advance in the study of muonium (Mu) reactivity; specifically, we report the rate constant for the Mu + H2(vibrational quantum number n = 1) reaction determined by measurements at 300 K and by converged quantum mechanical calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4df189ffc4bb0067ee82577d764f805c
https://doi.org/10.1021/jz3011496
https://doi.org/10.1021/jz3011496
Publikováno v:
Computer Physics Communications. 183:1803-1812
Article history: We present a Fortran program package, MSTor, which calculates partition functions and thermodynamic functions of complex molecules involving multiple torsional motions by the recently proposed MS-T method. This method interpolates be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7eb280e846a862376321aec2a9f5b923
https://doi.org/10.1016/j.cpc.2012.03.007
https://doi.org/10.1016/j.cpc.2012.03.007
Autor:
Steven L. Mielke, Donald G. Truhlar
Publikováno v:
Journal of Chemical Theory and Computation. 8:1589-1596
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 decrease the number of di
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f012847f391444ce706feb5e52c82c1
https://doi.org/10.1021/ct300098p
https://doi.org/10.1021/ct300098p
Publikováno v:
The Journal of Physical Chemistry A. 113:4479-4488
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
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::770ef2928a4754a543985736a42c3c21
https://doi.org/10.1021/jp8110887
https://doi.org/10.1021/jp8110887
Publikováno v:
The Journal of Physical Chemistry A. 113:2053-2059
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 phase dependence of the intramolecular structu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6bb6c14324ef0cfefc6b580e9baafff
https://doi.org/10.1021/jp808711y
https://doi.org/10.1021/jp808711y
Publikováno v:
The Journal of Physical Chemistry C. 112:20264-20268
The electrical conductivity and gas-sensing characteristics of individual sheets of partially reduced graphene oxide are studied, and the results display a strong dependence on the chosen reduction method. Three reduction procedures are considered he
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::342074388ff79858725d92d0c8b6a422
https://doi.org/10.1021/jp807525d
https://doi.org/10.1021/jp807525d
Autor:
Shuyou Li, Horacio D. Espinosa, Bei Peng, Mark A Locascio, Steven L. Mielke, George C. Schatz, Peter Zapol
Publikováno v:
Nature Nanotechnology. 3:626-631
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 values predicted by theory due t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a78d2963262153340066e6db27ee6fa1
https://doi.org/10.1038/nnano.2008.211
https://doi.org/10.1038/nnano.2008.211