Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Bård Buttingsrud"'
Publikováno v:
Journal of Computational Chemistry. 28:2130-2139
A crucial component of research in the field of quantitative structure-activity/property relationships is the identification of molecular descriptors relevant to the activity or property of interest. Descriptors based on the topology of the electron
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::46b5c50b281353f5b137928b9b7b3a0c
https://doi.org/10.1002/jcc.20666
https://doi.org/10.1002/jcc.20666
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 810:15-24
Descriptors used in quantitative structure–activity/property relationships must encode a variety of physical and chemical properties to build reliable models. We have investigated the ability of descriptors based on bond critical points in the elec
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::eb6040d13c1547382082683c4f46bfdb
https://doi.org/10.1016/j.theochem.2007.01.031
https://doi.org/10.1016/j.theochem.2007.01.031
Publikováno v:
Journal of Chemometrics. 21:509-519
Traditional 3D-quantitative structure–activity relationship (QSAR)/structure–activity relationship (SAR) methodologies are sensitive to the quality of an alignment step which is required to make molecular structures comparable. Even though many m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5886c34a710e7cd760b34f0ae1b34e7f
https://doi.org/10.1002/cem.1056
https://doi.org/10.1002/cem.1056
Publikováno v:
Phys. Chem. Chem. Phys.. 9:2226-2233
The relationship between the molecular electronic structure and the position of the absorption maxima in 191 azobenzene dyes has been studied by quantitative structure-property relations. A strong linearity is observed between the nitrogen-nitrogen b
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a13ed349cea09505b4705d6c1a0d930
https://doi.org/10.1039/b617470a
https://doi.org/10.1039/b617470a
Autor:
Bård Buttingsrud, Bjørn K. Alsberg
Publikováno v:
Chemometrics and Intelligent Laboratory Systems. 84:62-68
Instrumental limitations in hyperspectral cameras make it difficult to perform high-resolution scanning of microscopic samples. A new instrumental scheme and computational method for improving the spatial resolution of hyperspectral images is propose
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b5a70dd406cbc4efe03622de55e71d1c
https://doi.org/10.1016/j.chemolab.2006.04.014
https://doi.org/10.1016/j.chemolab.2006.04.014
Publikováno v:
Journal of Computer-Aided Molecular Design. 20:361-373
The requirement of aligning each individual molecule in a data set severely limits the type of molecules which can be analysed with traditional structure activity relationship (SAR) methods. A method which solves this problem by using relations betwe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fdf6725f5613c0b7820e662727c7af9f
https://doi.org/10.1007/s10822-006-9058-y
https://doi.org/10.1007/s10822-006-9058-y
Autor:
Bård Buttingsrud, Bjørn K. Alsberg
Publikováno v:
Journal of Chemometrics. 18:537-547
Broadening of spectral lines combined with large and heteroscedastic noise contributions constitutes an important problem in analytical chemistry. Reduced interpretability and artefacts in further data analysis make deconvolution methods necessary. A
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e91d12196361d0f8d08be807a369ad06
https://doi.org/10.1002/cem.898
https://doi.org/10.1002/cem.898
Publikováno v:
Physical Chemistry Chemical Physics (PCCP); May2007, Vol. 9 Issue 18, p2226-2233, 8p