Semiexperimental Equilibrium Structure of the Lower Energy Conformer of Glycidol by the Mixed Estimation Method

2012 ◽  
Vol 116 (36) ◽  
pp. 9116-9122 ◽  
Author(s):  
Jean Demaison ◽  
Norman C. Craig ◽  
Andrew R. Conrad ◽  
Michael J. Tubergen ◽  
Heinz Dieter Rudolph
Keyword(s):  
Lower Energy ◽  
Estimation Method ◽  
Equilibrium Structure ◽  
Mixed Estimation ◽  
Lower Energy Conformer

Accurate Semiexperimental Structure of 1,3,4-Oxadiazole by the Mixed Estimation Method

2013 ◽  
Vol 117 (10) ◽  
pp. 2278-2284 ◽  
Author(s):  
Jean Demaison ◽  
Michaela K. Jahn ◽  
Emilio J. Cocinero ◽  
Alberto Lesarri ◽  
Jens-Uwe Grabow ◽  
...  
Keyword(s):  
Estimation Method ◽  
Mixed Estimation

Phase Transitions of PYR14-TFSI as a Function of Pressure and Temperature: the Competition between Smaller Volume and Lower Energy Conformer

2016 ◽  
Vol 120 (11) ◽  
pp. 2921-2928 ◽  
Author(s):  
F. Capitani ◽  
F. Trequattrini ◽  
O. Palumbo ◽  
A. Paolone ◽  
P. Postorino
Keyword(s):  
Phase Transitions ◽  
Lower Energy ◽  
Lower Energy Conformer

scholarly journals SOFTWARE PACKAGE FOR CONSTRUCTING LINEAR REGRESSION models USING THE MIXED ESTIMATION METHOD

2021 ◽  
pp. 38-42
Author(s):  
С.И. Носков ◽  
К.С. Перфильева
Keyword(s):  
Linear Regression ◽  
Software Package ◽  
Estimation Method ◽  
Rail Transportation ◽  
Linear Regression Models ◽  
Road Transportation ◽  
Approximation Errors ◽  
Behavior Consistency ◽  
Mixed Estimation ◽  
Inland Water Transport

В статье описывается программный комплекс, обеспечивающий возможность оценивания параметров линейного регрессионного уравнения методами смешанного оценивания (МСО), наименьших квадратов (МНК) и модулей (МНМ), а также антиробастного оценивания (МАО). Разработанный программный комплекс применен для моделирования объема погрузки основных видов грузов железнодорожным транспортом, в качестве независимых переменных определены объемы погрузки конкурирующими видами транспорта. Это такие факторы, как перевозки автомобильным, морским, трубопроводным и внутренним водным транспортом. Проведён анализ полученных моделей, оценены значения критериев смещения, относительных ошибок аппроксимации, согласованности поведения. The article considers a software package that provides the ability to estimate the parameters of a linear regression equation using mixed estimation (MSO), least squares (OLS) and modules (MCM), as well as anti-blast estimation (MAO). The developed software package was used to model the volume of loading of the main types of cargo by rail, and the competing types of transportation in relation to rail transportation were selected as independent variables. These are such factors as transportation by road, transportation by sea, transportation by pipeline, transportation by inland water transport. The analysis of the obtained models is carried out, the bias criteria, the relative approximation errors, and the generalized behavior consistency criterion (RSPC) are evaluated.

Semiexperimental Equilibrium Structures for cis,cis- and trans,trans-1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers

2013 ◽  
Vol 117 (49) ◽  
pp. 13166-13175 ◽  
Author(s):  
Jean Demaison ◽  
Attila G. Császár ◽  
Peter Groner ◽  
Heinz Dieter Rudolph ◽  
Norman C. Craig
Keyword(s):  
Estimation Method ◽  
Equilibrium Structures ◽  
Mixed Estimation ◽  
Cis And Trans

Semiexperimental Equilibrium Structures for the Equatorial Conformers of N-Methylpiperidone and Tropinone by the Mixed Estimation Method

2012 ◽  
Vol 116 (34) ◽  
pp. 8684-8692 ◽  
Author(s):  
Jean Demaison ◽  
Norman C. Craig ◽  
Emilio J. Cocinero ◽  
Jens-Uwe Grabow ◽  
Alberto Lesarri ◽  
...  
Keyword(s):  
Estimation Method ◽  
Equilibrium Structures ◽  
Mixed Estimation

scholarly journals Axial–equatorial isomerism and semiexperimental equilibrium structures of fluorocyclohexane

2017 ◽  
Vol 19 (43) ◽  
pp. 29162-29169 ◽  
Author(s):  
Marcos Juanes ◽  
Natalja Vogt ◽  
Jean Demaison ◽  
Iker León ◽  
Alberto Lesarri ◽  
...  
Keyword(s):  
Estimation Method ◽  
Computational Effort ◽  
Equilibrium Structures ◽  
Mixed Estimation

Accuracy vs. computational effort: the mixed estimation method provides very accurate semiexperimental equilibrium structures, as illustrated by the subtle differences between axial/equatorial fluorocyclohexane.

scholarly journals The equilibrium molecular structures of 2-deoxyribose and fructose by the semiexperimental mixed estimation method and coupled-cluster computations

2016 ◽  
Vol 18 (23) ◽  
pp. 15555-15563 ◽  
Author(s):  
Natalja Vogt ◽  
Jean Demaison ◽  
Emilio J. Cocinero ◽  
Patricia Écija ◽  
Alberto Lesarri ◽  
...  
Keyword(s):  
Estimation Method ◽  
Molecular Structures ◽  
Coupled Cluster ◽  
Equilibrium Structures ◽  
Mixed Estimation

The mixed estimation method yields very accurate equilibrium structures, as observed in deoxyribose and fructose.

The stability of hexagonal lattices with a simple law of force

1952 ◽  
Vol 48 (2) ◽  
pp. 316-328 ◽  
Author(s):  
F. R. N. Nabarro ◽  
J. H. O. Varley
Keyword(s):  
Binding Energy ◽  
Lower Energy ◽  
Lattice Spacing ◽  
Hexagonal Lattice ◽  
Equilibrium Structure ◽  
Hexagonal Structure ◽  
Free Electrons ◽  
Nearest Neighbours ◽  
The Stability ◽  
Central Forces

AbstractA hexagonal lattice bound by central forces between nearest neighbours is always close-packed. If there is in addition an energy which, like the Fermi energy of free electrons, depends only on the volume, a close-packed equilibrium structure is still possible, but there may be another hexagonal structure of lower energy. A numerical example is given in which this occurs, the lattice spacing, binding energy and elastic constants being comparable with those of Zn, and the law of force showing no obvious peculiarities.

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