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.

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 Group Contribution Method-based Multi-objective Evolutionary Molecular Design

2016 ◽  
Vol 44 (1) ◽  
pp. 39-50 ◽  
Author(s):  
Gyula Dörgő ◽  
János Abonyi
Keyword(s):  
Molecular Design ◽  
Estimation Method ◽  
Chemical Properties ◽  
Search Space ◽  
Molecular Structures ◽  
Benchmark Problems ◽  
Structural Constraints ◽  
Nsga Ii ◽  
Multi Objective ◽  
Pharmaceutical Industries

Abstract The search for compounds exhibiting desired physical and chemical properties is an essential, yet complex problem in the chemical, petrochemical, and pharmaceutical industries. During the formulation of this optimization-based design problem two tasks must be taken into consideration: the automated generation of feasible molecular structures and the estimation of macroscopic properties based on the resultant structures. For this structural characteristic-based property prediction task numerous methods are available. However, the inverse problem, the design of a chemical compound exhibiting a set of desired properties from a given set of fragments is not so well studied. Since in general design problems molecular structures exhibiting several and sometimes conflicting properties should be optimized, we proposed a methodology based on the modification of the multi-objective Non-dominated Sorting Genetic Algorithm-II (NSGA-II). The originally huge chemical search space is conveniently described by the Joback estimation method. The efficiency of the algorithm was enhanced by soft and hard structural constraints, which expedite the search for feasible molecules. These constraints are related to the number of available groups (fragments), the octet rule and the validity of the branches in the molecule. These constraints are also used to introduce a special genetic operator that improves the individuals of the populations to ensure the estimation of the properties is based on only reliable structures. The applicability of the proposed method is tested on several benchmark problems.

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
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