نتایج جستجو برای: structure property relationship studies

تعداد نتایج: 3314396  

Journal: :Inorganic chemistry frontiers 2021

We show that the structural and electronic properties of UO2NPs (2–3 nm) are similar to those bulk UO2under inert conditions, with U(iv) as dominating oxidation state, though NPs oxidize time under X-ray beam.

Journal: :Journal of chemical information and modeling 2006
Igor V. Tetko Vitaly P. Solov'ev Alexey V. Antonov Xiaojun Yao Jean-Pierre Doucet Bo Tao Fan Frank Hoonakker Denis Fourches Piere Jost Nicolas Lachiche Alexandre Varnek

A benchmark of several popular methods, Associative Neural Networks (ANN), Support Vector Machines (SVM), k Nearest Neighbors (kNN), Maximal Margin Linear Programming (MMLP), Radial Basis Function Neural Network (RBFNN), and Multiple Linear Regression (MLR), is reported for quantitative-structure property relationships (QSPR) of stability constants logK1 for the 1:1 (M:L) and logbeta2 for 1:2 c...

Journal: :Acta Crystallographica Section A Foundations of Crystallography 2011

2016
Kristin K. Isaacs Michael-Rock Goldsmith Peter Egeghy Katherine Phillips Raina Brooks Tao Hong John F. Wambaugh

Assessing exposures from the thousands of chemicals in commerce requires quantitative information on the chemical constituents of consumer products. Unfortunately, gaps in available composition data prevent assessment of exposure to chemicals in many products. Here we propose filling these gaps via consideration of chemical functional role. We obtained function information for thousands of chem...

2004
Alan R. Katritzky

Biography: Alan R. Katritzky (b. 1928, London, U. K.) is Kenan Professor of Chemistry and Director of the Institute for Heterocyclic Compounds at the University of Florida. A light-hearted account of his life appeared in J. Het. Chem, 31,569-602 (1994), and an overview of his scientific work in Heterocycles, 37,3-130 (1994). He is actively engaged in research and teaching, editing, industrial c...

2003
Bernd Ehresmann Marcel J. de Groot Alexander Alex Timothy Clark

New molecular descriptors based on statistical descriptions of the local ionization potential, local electron affinity and the local polarizability at the surface of the molecule are proposed. The significance of these descriptors has been tested by calculating them for the Maybridge database in addition to our set of 26 descriptors described previously. The new descriptors show little correlat...

Journal: :مطالعات حقوق خصوصی 0
طیبه صاحب دانشکده حقوق و علوم سیاسی، دانشگاه تهران، دکتری حقوق

despite the title of intellectual property law, this legal system differs from the classic property law in several aspects, inter alia, the time of protection, the standards for protection, the scope of protection and the enforcement of intellectual property rights. these limitations and differences are largely because of the economic considerations regarding different kinds of positive efficie...

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