Symmetry and Systematic Enumeration of Twistane Derivatives. Global/Local Chirality and Global/Local RS-Stereogenicity Revisited by Fujita’s Stereoisogram Approach

2020 ◽  
Vol 93 (2) ◽  
pp. 308-325
Author(s):  
Shinsaku Fujita
Keyword(s):  
Systematic Enumeration

Local Environmental Groups: A Systematic Enumeration in Two Geographical Areas*

2009 ◽  
Vol 66 (4) ◽  
pp. 557-578 ◽  
Author(s):  
Willett Kempton ◽  
Dorothy C. Holland ◽  
Katherine Bunting-Howarth ◽  
Erin Hannan ◽  
Christopher Payne
Keyword(s):  
Environmental Groups ◽  
Systematic Enumeration

Potential wild ornamental flowering plants of Andhra Pradesh, India

2020 ◽  
Vol 43 (4) ◽  
pp. 328-340
Author(s):  
Paradesi Anjaneyulu ◽  
◽  
Boyina Ravi Prasad Rao ◽  
Keyword(s):  
Field Study ◽  
Critical Analysis ◽  
Andhra Pradesh ◽  
Flowering Plants ◽  
Systematic Enumeration ◽  
Voucher Specimens

A total of 258 angiosperm taxa representing 75 families were evaluated as potential wild ornamentals in Andhra Pradesh, out of the total 845 wild ornamental taxa recorded from a five-year field study. The largest family is Fabaceae with 23 species and the largest genus is Ficus with nine species. Present paper deals with the critical analysis and systematic enumeration of all the 258 taxa in a tabulated form with their botanical names, habitat, habit form, ornamental category, longevity, district-wise distribution and voucher specimens.

Fast and automated identification of reactions with low barriers: the decomposition of 3-hydroperoxypropanal

2021 ◽  
Vol 1 (1) ◽  
Author(s):  
Mads Koerstz ◽  
Maria H. Rasmussen ◽  
Jan H. Jensen
Keyword(s):  
Reaction Mechanism ◽  
Systematic Approach ◽  
Transition States ◽  
Semiempirical Methods ◽  
Reaction Products ◽  
Reaction Energy ◽  
Automated Identification ◽  
Reaction Discovery ◽  
Systematic Enumeration ◽  
Computational Resources

We show how fast semiempirical QM methods can be used to significantly decrease the computational expense for automated reaction mechanism discovery, using two different method for generating reaction products: graph-based systematic enumeration of all possible products and the meta-dynamics approach by Grimme (J. Chem. Theory. Comput. 2019, 15, 2847). We test the two approaches on the low-barrier reactions of 3-hydroperoxypropanal, which have been studied by a large variety of reaction discovery approaches and therefore provides a good benchmark. By using PM3 and GFN2-xTB for reaction energy and barrier screening the systematic approach identifies 64 reactions (out of 27,577 possible reactions) for DFT refinement, which in turn identifies the three reactions with lowest barriers plus a previously undiscovered reaction. With optimized hyperparameters meta-dynamics followed by PM3/GFN2-xTB-based screening identifies 15 reactions for DFT refinement, which in turn identifies the three reactions with lowest barrier. The number of DFT refinements can be further reduced to as little as six for both approaches by first verifying the transition states with GFN1-xTB. The main conclusion is that the semiempirical methods are accurate and fast enough to automatically identify promising candidates for DFT refinement for the low barrier reactions of 3-hydroperoxypropanal in about 15-30 minutes using relatively modest computational resources.

Systematic Enumeration of Cosets

1972 ◽  
pp. 12-18
Author(s):  
H. S. M. Coxeter ◽  
W. O. J. Moser
Keyword(s):  
Systematic Enumeration

Systematic enumeration of two-dimensional layered aluminophosphates with [Al3P4O16]3− stoichiometry

1999 ◽  
Vol 23 (6) ◽  
pp. 555-563 ◽  
Author(s):  
B. Zhou ◽  
J.-Y. Li ◽  
J.-H. Yu ◽  
Y.-H. Xu ◽  
W.-G. Xu ◽  
...  
Keyword(s):  
Two Dimensional ◽  
Systematic Enumeration

Systematic Enumeration of Microporous Solids: Towards Designer Catalysts

ChemInform ◽  
2007 ◽  
Vol 38 (50) ◽  
Author(s):  
John Meurig Thomas ◽  
Jacek Klinowski
Keyword(s):  
Systematic Enumeration ◽  
Microporous Solids

scholarly journals On the equilibrium and stability of a row of point vortices

1995 ◽  
Vol 290 ◽  
pp. 167-181 ◽  
Author(s):  
Hassan Aref
Keyword(s):  
Vortex Dynamics ◽  
Stability Problem ◽  
Regular Polygon ◽  
Symmetric Matrix ◽  
Classical Problem ◽  
Point Vortices ◽  
Instability Modes ◽  
Systematic Enumeration ◽  
The Stability ◽  
Accessible Form

The equilibrium and stability of a single row of equidistantly spaced identical point vortices is a classical problem in vortex dynamics, which has been addressed by several investigators in different ways for at least a century. Aspects of the history and the essence of these treatments are traced, stating some in more accessible form, and pointing out interesting and apparently new connections between them. For example, it is shown that the stability problem for vortices in an infinite row and the stability problem for vortices arranged in a regular polygon are solved by the same eigenvalue problem for a certain symmetric matrix. This result also provides a more systematic enumeration of the basic instability modes. The less familiar theory of equilibria of a finite number of vortices situated on a line is also recalled.

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