Coupled pair functional study on the hydrogen fluoride dimer. I. Energy surface and characterization of stationary points

1988 ◽  
Vol 121 (1) ◽  
pp. 137-153 ◽  
Author(s):  
Manfred Kofranek ◽  
Hans Lischka ◽  
Alfred Karpfen
Keyword(s):  
Hydrogen Fluoride ◽  
Energy Surface ◽  
Stationary Points ◽  
Functional Study

scholarly journals Full-dimensional potential energy surface for acetylacetone and tunneling splittings

2021 ◽  
Author(s):  
Chen Qu ◽  
Riccardo Conte ◽  
Paul L. Houston ◽  
Joel M. Bowman
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Stationary Points ◽  
Tunneling Splittings ◽  
Tunneling Dynamics

New, full-dimensional potential energy surface for acetylacetone allows for description of H-tunneling dynamics and characterization of stationary points.

scholarly journals Topological Approach to Mathematical Programs with Switching Constraints

2021 ◽  
Author(s):  
Vladimir Shikhman
Keyword(s):  
Stationary Point ◽  
Mountain Pass Theorem ◽  
Strong Stability ◽  
Complete Characterization ◽  
Stationary Points ◽  
Mathematical Programs ◽  
Linear Independence Constraint Qualification ◽  
Point Set ◽  
Stationary Level

AbstractWe study mathematical programs with switching constraints (for short, MPSC) from the topological perspective. Two basic theorems from Morse theory are proved. Outside the W-stationary point set, continuous deformation of lower level sets can be performed. However, when passing a W-stationary level, the topology of the lower level set changes via the attachment of a w-dimensional cell. The dimension w equals the W-index of the nondegenerate W-stationary point. The W-index depends on both the number of negative eigenvalues of the restricted Lagrangian’s Hessian and the number of bi-active switching constraints. As a consequence, we show the mountain pass theorem for MPSC. Additionally, we address the question if the assumption on the nondegeneracy of W-stationary points is too restrictive in the context of MPSC. It turns out that all W-stationary points are generically nondegenerate. Besides, we examine the gap between nondegeneracy and strong stability of W-stationary points. A complete characterization of strong stability for W-stationary points by means of first and second order information of the MPSC defining functions under linear independence constraint qualification is provided. In particular, no bi-active Lagrange multipliers of a strongly stable W-stationary point can vanish.

scholarly journals Characterization of Epidemic IncI1-Iγ Plasmids Harboring Ambler Class A and C Genes in Escherichia coli and Salmonella enterica from Animals and Humans

2015 ◽  
Vol 59 (9) ◽  
pp. 5357-5365 ◽  
Author(s):  
Hilde Smith ◽  
Alex Bossers ◽  
Frank Harders ◽  
Guanghui Wu ◽  
Neil Woodford ◽  
...  
Keyword(s):  
Escherichia Coli ◽  
Salmonella Enterica ◽  
Phylogenetic Trees ◽  
Functional Study ◽  
Content Type ◽  
Gene Associations ◽  
Genes Encoding ◽  
Marked Resistance

ABSTRACTThe aim of the study was to identify the plasmid-encoded factors contributing to the emergence and spread of epidemic IncI1-Iγ plasmids obtained fromEscherichia coliandSalmonella entericaisolates from animal and human reservoirs. For this, 251 IncI1-Iγ plasmids carrying various extended-spectrum β-lactamase (ESBL) or AmpC β-lactamase genes were compared using plasmid multilocus sequence typing (pMLST). Thirty-two of these plasmids belonging to different pMLST types were sequenced using Roche 454 and Illumina platforms. Epidemic IncI1-Iγ plasmids could be assigned to various dominant clades, whereas rarely detected plasmids clustered together as a distinct clade. Similar phylogenetic trees were obtained using only the plasmid backbone sequences, showing that the differences observed between the plasmids belonging to distinct clades resulted mainly from differences between their backbone sequences. Plasmids belonging to the various clades differed particularly in the presence/absence of genes encoding partitioning and addiction systems, which contribute to stable inheritance during cell division and plasmid maintenance. Despite this, plasmids belonging to the various phylogenetic clades also showed marked resistance gene associations, indicating the circulation of successful plasmid-gene combinations. The variation intraYandexcAgenes found in IncI1-Iγ plasmids is conserved within pMLST sequence types and plays a role in incompatibility, although functional study is needed to elucidate the role of these genes in plasmid epidemiology.

Characterization of the energy surface for the oxidative addition of silanes to manganese complex CpMn(CO)2(heptane)

1992 ◽  
Vol 114 (13) ◽  
pp. 5234-5240 ◽  
Author(s):  
Dennis M. Hester ◽  
Jiemin Sun ◽  
Aaron W. Harper ◽  
Gilbert K. Yang
Keyword(s):  
Energy Surface ◽  
Oxidative Addition ◽  
Manganese Complex
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