Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Raphael F. Ligório"'
Publikováno v:
Journal of Computational Chemistry. 44:745-754
Since atomic or functional-group properties in the bulk are generally not available from experimental methods, computational approaches based on partitioning schemes have emerged as a rapid yet accurate pathway to estimate the materials behavior from
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7eeaf726e9bbe6e67243a9c831efffec
https://doi.org/10.1002/jcc.27037
https://doi.org/10.1002/jcc.27037
Publikováno v:
The journal of physical chemistry. A. 125(19)
This work aims at the accurate estimation of the electro-optical properties of atoms and functional groups in organic crystals. A better understanding of the nature of building blocks and the way they interact with each other enables more efficient p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b4fd1c3ff233c7eec1a158f06de2634e
https://pubmed.ncbi.nlm.nih.gov/33970633
https://pubmed.ncbi.nlm.nih.gov/33970633
Publikováno v:
The journal of physical chemistry. A. 124(48)
To rationally design new molecular materials with desirable linear optical properties, such as refractive index or birefringence, we investigated how atomic and functional-group polarizability tensors of prototypical molecules respond to crystal fiel
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e4b7d6df97b8f71d84436ccf898403a1
https://pubmed.ncbi.nlm.nih.gov/33215501
https://pubmed.ncbi.nlm.nih.gov/33215501
Autor:
Raphael F. Ligório, Fabrício José Pacheco Pujatti, Maria Irene Yoshida, Bárbara D. L. Ferreira, Rita C. O. Sebastião, Natália R.S. Araújo
Publikováno v:
Thermochimica Acta. 666:116-123
Thermal decomposition of automotive polyurethane was investigated by thermogravimetry under non-isothermal and isothermal conditions. For isothermal treatment, a neural network (ANN) was adopted with kinetic models as activation functions for neurons
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::029ac904b271aa553b0be8a47945fc57
https://doi.org/10.1016/j.tca.2018.06.014
https://doi.org/10.1016/j.tca.2018.06.014
Autor:
Bárbara D. L. Ferreira, Fabrício José Pacheco Pujatti, Natália R.S. Araújo, Raphael F. Ligório, Rita C. O. Sebastião, Maria Irene Yoshida, Wagner da Nova Mussel
Publikováno v:
Journal of Thermal Analysis and Calorimetry. 134:773-782
Thermogravimetric analysis (TG) was used to investigate kinetic thermal decomposition process of thalidomide under non-isothermal and isothermal conditions. For the isothermal treatment, a methodology based on multilayer perceptron neural networks wa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::433f82469025f4b06c52ddb6677143ca
https://doi.org/10.1007/s10973-018-7568-1
https://doi.org/10.1007/s10973-018-7568-1