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Lorentz Jantschi

Publications and source records attributed to Lorentz Jantschi.

4 recordsLinked to original sources
arXiv2011

Chlorophylls - natural solar cells

A molecular modeling study was conducted on a series of six natural occurring chlorophylls. Quantum chemistry calculated orbital energies were used to estimate frequency of transitions between occupied molecular orbital and unoccupied molecular orbital energy levels of chlorophyll molecules in vivo conditions in standard (ASTMG173) environmental conditions. Obtained results are in good agreement with energies necessary to fix the Magnesium atom by chlorophyll molecules and with occurrence of chlorophylls in living vegetal organisms.

physics.chem-ph↗
arXiv2009

Distribution Fitting 2. Pearson-Fisher, Kolmogorov-Smirnov, Anderson-Darling, Wilks-Shapiro, Cramer-von-Misses and Jarque-Bera statistics

The methods measuring the departure between observation and the model were reviewed. The following statistics were applied on two experimental data sets: Chi-Squared, Kolmogorov-Smirnov, Anderson-Darling, Wilks-Shapiro, and Jarque-Bera. Both investigated sets proved not to be normal distributed. The Grubbs test identified one outlier and after its removal the normality of the set of 205 chemical active compounds was accepted. The second data set proved not to have any outliers. Kolmogorov-Smirnov statistic is less affected by the existence of outliers (positive variation expressed as percentage smaller than 2). The outliers bring to Kolmogorov-Smirnov statistic errors of type II and to the Anderson-Darling statistic errors of type I.

stat.ME↗
arXiv2009

A genetic algorithm for structure-activity relationships: software implementation

The design and the implementation of a genetic algorithm are described. The applicability domain is on structure-activity relationships expressed as multiple linear regressions and predictor variables are from families of structure-based molecular descriptors. An experiment to compare different selection and survival strategies was designed and realized. The genetic algorithm was run using the designed experiment on a set of 206 polychlorinated biphenyls searching on structure-activity relationships having known the measured octanol-water partition coefficients and a family of molecular descriptors. The experiment shows that different selection and survival strategies create different partitions on the entire population of all possible genotypes.

cs.NE↗