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International Journal for Uncertainty Quantification
Главный редактор: Habib N. Najm (open in a new tab)
Ассоциированный редакторs: Dongbin Xiu (open in a new tab) Tao Zhou (open in a new tab)
Редактор-основатель: Nicholas Zabaras (open in a new tab)

Выходит 6 номеров в год

ISSN Печать: 2152-5080

ISSN Онлайн: 2152-5099

The Impact Factor measures the average number of citations received in a particular year by papers published in the journal during the two preceding years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) IF: 1.7 To calculate the five year Impact Factor, citations are counted in 2017 to the previous five years and divided by the source items published in the previous five years. 2017 Journal Citation Reports (Clarivate Analytics, 2018) 5-Year IF: 1.9 The Immediacy Index is the average number of times an article is cited in the year it is published. The journal Immediacy Index indicates how quickly articles in a journal are cited. Immediacy Index: 0.5 The Eigenfactor score, developed by Jevin West and Carl Bergstrom at the University of Washington, is a rating of the total importance of a scientific journal. Journals are rated according to the number of incoming citations, with citations from highly ranked journals weighted to make a larger contribution to the eigenfactor than those from poorly ranked journals. Eigenfactor: 0.0007 The Journal Citation Indicator (JCI) is a single measurement of the field-normalized citation impact of journals in the Web of Science Core Collection across disciplines. The key words here are that the metric is normalized and cross-disciplinary. JCI: 0.5 SJR: 0.584 SNIP: 0.676 CiteScore™:: 3 H-Index: 25

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UNCERTAINTY CLASSIFICATION AND VISUALIZATION OF MOLECULAR INTERFACES

Том 3, Выпуск 2, 2013, pp. 157-169
DOI: 10.1615/Int.J.UncertaintyQuantification.2012003950
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Краткое описание

Molecular surfaces at atomic and subatomic scales are inherently ill-defined. In many computational chemistry problems, boundaries are better represented as volumetric regions than as discrete surfaces. Molecular structure of a system at equilibrium is given by the self-consistent field, commonly interpreted as a scalar field of electron density. While experimental measurements such as chemical bond and van der Waals radii do not spatially define the interface, they can serve as useful indicators of chemical and inert interactions, respectively. Rather than using these radial values to directly determine surface geometry, we use them to map an uncertainty interval in the electron density distribution, which then guides classification of volume data. This results in a new strategy for representing, analyzing, and rendering molecular boundaries that is agnostic to the type of interaction.

ЦИТИРОВАНО В
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