Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Jeff Leiding"'
Publikováno v:
SHOCK COMPRESSION OF CONDENSED MATTER - 2019: Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter.
Here we outline the methods used in LANL's thermochemical equation of state modeling code. We lay out the basic numerical modeling used to describe equilibrium molecular fluid equation of state. We look at an example of PBX-9501 and find good agreeme
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::622d589464a0faada410166bf57f5afe
https://doi.org/10.1063/12.0000785
https://doi.org/10.1063/12.0000785
Autor:
Christopher Ticknor, Joshua D. Coe, Katie A. Maerzke, Jeff Leiding, Cynthia F. Welch, J. Tinka Gammel
Publikováno v:
Journal of Applied Physics. 126:045902
We construct new equations of state (EOS) for high density and ultrahigh molecular weight polyethylene and their chemical decomposition products under shock loading. The former were built using the SESAME framework, based in part on new specific heat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8905c0c90448b42b416a0a6264a3dea2
https://doi.org/10.1063/1.5099371
https://doi.org/10.1063/1.5099371
Autor:
Jeff Leiding, Joshua D. Coe
Publikováno v:
The Journal of chemical physics. 144(17)
We present the first application of reactive Monte Carlo in a first-principles context. The algorithm samples in a modified NVT ensemble in which the volume, temperature, and total number of atoms of a given type are held fixed, but molecular composi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17380a21d960980f586409b2e4156a7e
https://pubmed.ncbi.nlm.nih.gov/27155627
https://pubmed.ncbi.nlm.nih.gov/27155627
Autor:
David E. Woon, Beth A. Lindquist, Lu T. Xu, Tyler Y. Takeshita, Thom H. Dunning, Jeff Leiding
Publikováno v:
Annual Reports in Computational Chemistry ISBN: 9780444637147
The valence of an element often exceeds the number of singly occupied orbitals in the electronic configuration of the ground state of the atom. In the early main group elements, the increase in valence is attributed to the formation of sp n hybrid or
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6fdaff7ba3f14d5e2f64101eb4bb3d55
https://doi.org/10.1016/bs.arcc.2016.02.002
https://doi.org/10.1016/bs.arcc.2016.02.002
Publikováno v:
The Journal of Physical Chemistry A. 116:5247-5255
Early flowtube studies showed that (CH(3))(2)S (DMS) reacted very rapidly with F(2); hydrogen sulfide (H(2)S), however, did not. Recent crossed molecular beam studies found no barrier to the reaction between DMS and F(2) to form CH(2)S(F)CH(3) + HF.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fab6ddd9331d84c062367613e86c0def
https://doi.org/10.1021/jp303223r
https://doi.org/10.1021/jp303223r
Publikováno v:
The Journal of Physical Chemistry A. 115:4757-4764
Following a previous study of bonding and isomerism in the SF(n) and singly chloro-substituted SF(n-1)Cl (n = 1-6) series, we describe bonding in the ground and low-lying excited states of the completely substituted series, SCl(n) (n = 1-6). All stru
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d53bc4604ca69f4d84a5fee7b12760f7
https://doi.org/10.1021/jp2004024
https://doi.org/10.1021/jp2004024
Autor:
Jeff Leiding, Todd J. Martínez, Duane D. Johnson, Kumara Sastry, David E. Goldberg, Alexis L. Thompson, Jane Owens
Publikováno v:
Materials and Manufacturing Processes. 22:553-561
Excited-state photodynamics is important in numerous varieties of important materials applications (e.g., liquid crystal display, light emitting diode), pharmaceuticals, and chemical manufacturing ...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0169cccfe95b7b6c6f7d8250b11e578c
https://doi.org/10.1080/10426910701319506
https://doi.org/10.1080/10426910701319506
Publikováno v:
Journal of the American Chemical Society. 131:6377-6379
We use ab initio steered molecular dynamics to investigate the mechanically induced ring opening of cyclobutene. We show that the dynamical results can be considered in terms of a force-modified potential energy surface (FMPES). We show how the minim
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f6256a01cfe7e51bc988615c34255042
https://doi.org/10.1021/ja8095834
https://doi.org/10.1021/ja8095834
Publikováno v:
Theoretical Chemistry Accounts. 133
Following previous work on PF n and SF n Cl compounds, we report high-level ab initio quantum chemical calculations on PF2Cl, PF3Cl, and PF4Cl. Coupled cluster (CCSD(T)) calculations were used to determine the structures and energetics of the various
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f8be6f6392ce4a6c9942ea57f23062c9
https://doi.org/10.1007/s00214-013-1428-7
https://doi.org/10.1007/s00214-013-1428-7
Autor:
Joshua D. Coe, Jeff Leiding
We present a Nested Markov chain Monte Carlo (NMC) scheme for building equilibrium averages based on accurate potentials such as density functional theory. Metropolis sampling of a reference system, defined by an inexpensive but approximate potential
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c1d70477013a0dad979493b7df46b32