Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Chris S Simmons"'
Publikováno v:
Chemical Physics. 475:136-152
In this paper, a stochastic system based Bayesian approach is applied to quantify the uncertainties involved in the modeling of the HCN/O2/Ar mixture kinetics proposed by Thielen and Roth (1987). This enables more robust predictions of quantities of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::67a91598efcaa11dfc67007c1d5110bc
https://doi.org/10.1016/j.chemphys.2016.05.026
https://doi.org/10.1016/j.chemphys.2016.05.026
Publikováno v:
19th AIAA Non-Deterministic Approaches Conference.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e65a306ba9c9147c7a824fdc797c68b9
https://doi.org/10.2514/6.2017-1091
https://doi.org/10.2514/6.2017-1091
Publikováno v:
Journal of chemical theory and computation, vol 8, iss 8
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2012, 8, pp.2713-2724. ⟨10.1021/ct300278x⟩
pubs.acs.org/doi/abs/10.1021/ct300278x
Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8, pp.2713-2724. ⟨10.1021/ct300278x⟩
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2012, 8, pp.2713-2724. ⟨10.1021/ct300278x⟩
pubs.acs.org/doi/abs/10.1021/ct300278x
Journal of Chemical Theory and Computation, American Chemical Society, 2012, 8, pp.2713-2724. ⟨10.1021/ct300278x⟩
International audience; We propose a general approach to describe Large Amplitude Motions (LAM) with multiple Degrees Of Freedom (DOF) in molecules or reaction intermediates, which is useful for the computation of thermochemical or kinetic data. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6179b596e6e820368d3ac5da269e3877
https://doi.org/10.1021/ct300278x
https://doi.org/10.1021/ct300278x
Publikováno v:
Evolution. 62:1103-1118
Evolutionary trajectories of codistributed taxa with comparable ecological preferences and dispersal abilities may be similarly impacted by historical landscape-level processes. Species' responses to changes in a shared biogeographic landscape may be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::957d9d6c90ce6acd1907c3d0e7b925a3
https://doi.org/10.1111/j.1558-5646.2008.00349.x
https://doi.org/10.1111/j.1558-5646.2008.00349.x
Publikováno v:
Tetrahedron. 58:621-628
A competitive indicator method for studying host–guest complexes is extended to systems forming I:H, I:H2, and A:H complexes of indicator (I), host (H) and competing analyte (A). Methods are applied to complexes of a synthetic organic host ( 1 ) wi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9523a01a2b89852497eda308b1b05c6b
https://doi.org/10.1016/s0040-4020(01)01093-6
https://doi.org/10.1016/s0040-4020(01)01093-6
Publikováno v:
Macromolecules. 34:5053-5066
We consider the equilibrium structure of the complex formed by an ionized starlike polymer micelle with oppositely charged polyion. The charges on both the micelle and polyion are quenched, and the complex is immersed in a salt-free aqueous solution.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a0aeadde66b41353dfed1bb28d8dedd
https://doi.org/10.1021/ma010399r
https://doi.org/10.1021/ma010399r
Publikováno v:
Langmuir. 16:862-865
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3deb9288443ab17d3da0741626b4ca28
https://doi.org/10.1021/la9901027
https://doi.org/10.1021/la9901027
Autor:
James S. Strand, Serge Prudhomme, David Goldstein, Marco Panesi, Chris S Simmons, Karl Schulz, Jeremy J Jagodzinski, Sai Hung Cheung, Philip L. Varghese, Ernesto E. Prudencio, Kenji Miki, Andre Maurente
Publikováno v:
Scopus-Elsevier
Kenji Miki∗, Marco Panesi∗, Ernesto E. Prudencio†, Andre Maurente∗, Sai Hung Cheung∗, Jeremy Jagodzinski∗, David Goldstein‡, Serge Prudhomme§, Karl Schulz¶, Chris Simmons‖, James Strand∗∗ , and Philip Varghese†† Center for P
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2ad1d989eea413b95f262b8021aef433
https://doi.org/10.2514/6.2010-1557
https://doi.org/10.2514/6.2010-1557
Publikováno v:
The Journal of chemical physics. 121(16)
Some problems associated with unrestricted wave functions for open-shell molecules are discussed in the contest of coupled-cluster calculation of molecular properties. Particular attention is given to a phenomenon akin to the “triplet instability
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2c1d2fbb43f17f024edac09c3d30c979
https://pubmed.ncbi.nlm.nih.gov/15485222
https://pubmed.ncbi.nlm.nih.gov/15485222