A new set of molecular descriptors

2002 ◽  
Vol 58 (2) ◽  
pp. 219-226 ◽  
Author(s):  
O. A. Blatova ◽  
V. A. Blatov ◽  
V. N. Serezhkin
Keyword(s):  
Rare Earth ◽  
Quantitative Analysis ◽  
Crystal Structures ◽  
Molecular Interactions ◽  
Molecular Descriptors ◽  
Steric Factors ◽  
Solid Angles ◽  
The Stability

A new set of criteria for quantitative analysis of molecular interactions is proposed, which is based on the conceptions of atomic and molecular Voronoi–Dirichlet polyhedra. It is shown that the calculation of solid angles of ligands and complexes as a whole allows one to estimate screening effects and the probability of forming intra- and intercomplex non-valent contacts. The set proposed was used to study the influence of steric factors on the stability of complex groups as well as on the presence or absence of agostic contacts in crystal structures of 808 rare-earth π-complexes.

A parametric family of Massey-type methods: inference, prediction, and sensitivity

2020 ◽  
Vol 16 (3) ◽  
pp. 255-269
Author(s):  
Enrico Bozzo ◽  
Paolo Vidoni ◽  
Massimo Franceschet
Keyword(s):  
Quantitative Analysis ◽  
Control Theory ◽  
Dynamic Systems ◽  
Parametric Family ◽  
Time Varying ◽  
Multi Agent ◽  
Key Features ◽  
The Stability ◽  
Agent Coordination ◽  
Time Aware

AbstractWe study the stability of a time-aware version of the popular Massey method, previously introduced by Franceschet, M., E. Bozzo, and P. Vidoni. 2017. “The Temporalized Massey’s Method.” Journal of Quantitative Analysis in Sports 13: 37–48, for rating teams in sport competitions. To this end, we embed the temporal Massey method in the theory of time-varying averaging algorithms, which are dynamic systems mainly used in control theory for multi-agent coordination. We also introduce a parametric family of Massey-type methods and show that the original and time-aware Massey versions are, in some sense, particular instances of it. Finally, we discuss the key features of this general family of rating procedures, focusing on inferential and predictive issues and on sensitivity to upsets and modifications of the schedule.

Electrical Conductivity of Chloro(phenyl)glyoxime and Its Co(II), Ni(II) and Cu(II) Complexes

2003 ◽  
Vol 68 (7) ◽  
pp. 1233-1242 ◽  
Author(s):  
Orhan Turkoglu ◽  
Mustafa Soylak ◽  
Ibrahim Belenli
Keyword(s):  
Electrical Conductivity ◽  
Temperature Dependence ◽  
Electric Conductivity ◽  
Crystal Structures ◽  
Elemental Analysis ◽  
Analysis Data ◽  
Elemental Analysis Data ◽  
The Stability ◽  
Xrd Patterns ◽  
Metal Ligand

Chloro(phenyl)glyoxime, a vicinal dioxime, and its Ni(II), Cu(II) and Co(II) complexes were prepared. XRD patterns of the complexes point to similar crystal structures. IR and elemental analysis data revealed the 1:2 metal-ligand ratio in the complexes. The Co(II) complex is a dihydrate. Temperature dependence of electrical conductivity of the solid ligand and its complexes was measured in the temperature range 25-250 °C; it ranged between 10-14-10-6 Ω-1 cm-1 and increased with rising temperature. The activation energies were between 0.61-0.80 eV. The Co(II) complex has lower electric conductivity than the Ni(II) and Cu(II) complexes. This difference in the conductivity has been attributed to differences in the stability of the complexes.

Exo-bonded six-membered heterocycle in the crystal structures of RE7Co2Ge4(RE = La–Nd)

2016 ◽  
Vol 45 (46) ◽  
pp. 18522-18531 ◽  
Author(s):  
Siméon Ponou ◽  
Sven Lidin
Keyword(s):  
Crystal Structures ◽  
Strong Interactions ◽  
The Stability ◽  
Membered Heterocycle

The stability of the heterocyclic {Co4Ge6} clusters in RE7Co2Ge4(RE = La–Nd) is determined by strong interactions with the surrounding RE atoms in the structures.

Rare-Earth Metal(III) Oxide Selenides M4O4Se[Se2] (M = La, Ce, Pr, Nd, Sm) with Discrete Diselenide Units: Crystal Structures, Magnetic Frustration, and Other Properties

2008 ◽  
Vol 47 (11) ◽  
pp. 4936-4944 ◽  
Author(s):  
Sabine Strobel ◽  
Amitava Choudhury ◽  
Peter K. Dorhout ◽  
Christian Lipp ◽  
Thomas Schleid
Keyword(s):  
Rare Earth ◽  
Crystal Structures ◽  
Rare Earth Metal ◽  
Earth Metal ◽  
Magnetic Frustration

ChemInform Abstract: New Phosphides with Transition and Rare-Earth Metals and Their Crystal Structures.

ChemInform ◽  
2010 ◽  
Vol 22 (3) ◽  
pp. no-no
Author(s):  
YU. B. KUZ'MA ◽  
YA. F. LOMNITSKAYA ◽  
S. V. ORISHCHIN ◽  
O. N. ILNITSKAYA ◽  
S. I. CHIKHRIY
Keyword(s):  
Rare Earth ◽  
Crystal Structures ◽  
Rare Earth Metals

Crystal structures and thermal properties of some rare earth alkoxides with tertiary alcohols

2011 ◽  
Vol 105 (1) ◽  
pp. 61-71 ◽  
Author(s):  
Timo Hatanpää ◽  
Kaupo Kukli ◽  
Mikko Ritala ◽  
Markku Leskelä
Keyword(s):  
Thermal Properties ◽  
Rare Earth ◽  
Crystal Structures ◽  
Tertiary Alcohols

Study of the Stability and Chemical Reactivity of a Series of Tetrazole Pyrimidine Hybrids by the Density Functional Theory Method (DFT)

2021 ◽  
Vol 37 (4) ◽  
pp. 805-812
Author(s):  
Ahissandonatien Ehouman ◽  
Adjoumanirodrigue Kouakou ◽  
Fatogoma Diarrassouba ◽  
Hakim Abdel Aziz Ouattara ◽  
Paulin Marius Niamien
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Molecular Descriptors ◽  
Chemical Reactivity ◽  
Density Functional Theory Method ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
The Density Functional Theory ◽  
The Stability ◽  
Global Reactivity Descriptors

Our theoretical study of stability and reactivity was carried out on six (06) molecules of a series of pyrimidine tetrazole hybrids (PTH) substituted with H, F, Cl, Br, OCH3 and CH3 atoms and groups of atoms using the density function theory (DFT). Analysis of the thermodynamic formation quantities confirmed the formation and existence of the series of molecules studied. Quantum chemical calculations at the B3LYP / 6-311G (d, p) level of theory determined molecular descriptors. Global reactivity descriptors were also determined and analyzed. Thus, the results showed that the compound PTH_1 is the most stable, and PTH_5 is the most reactive and nucleophilic. Similarly, the compound PTH_4 is the most electrophilic. The analysis of the local descriptors and the boundary molecular orbitals allowed us to identify the preferred atoms for electrophilic and nucleophilic attacks.

The stability analysis using Lyapunov exponents for high-DOF nonlinear vehicle plane motion

2021 ◽  
pp. 095440702110433
Author(s):  
Shuming Shi ◽  
Fanyu Meng ◽  
Minghui Bai ◽  
Nan Lin
Keyword(s):  
Stability Analysis ◽  
Quantitative Analysis ◽  
Lyapunov Exponents ◽  
Plane Motion ◽  
Vehicle Model ◽  
Motion Stability ◽  
Motion System ◽  
Nonlinear Vehicle Model ◽  
The Stability ◽  
Different Characteristics

The Lyapunov exponents method is an excellent approach for analyzing the vehicle plane motion stability, and the researchers demonstrated the effectiveness under 2-DOF vehicle model. However, whether the Lyapunov exponents approach can effectively reveal the characteristics of high-DOF nonlinear vehicle model is the key problem at present. In this paper, the Lyapunov exponents is applied to quantitatively analyze the stability of the nonlinear three and five degree of freedom vehicle plane motion system. The different characteristics between 2-DOF and high-DOF model are revealed and explained by using Lyapunov exponents. It illustrates the feasibility of using Lyapunov exponents to analyze the stability of high-DOF vehicle models, which supplements and perfects the existing quantitative analysis conclusion.

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