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92 Newest Publications about the topic informatics

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Liquid electrolyte informatics using an exhaustive search with linear regression

20-Jun-2018 | Keitaro Sodeyama; Yasuhiko Igarashi; Tomofumi Nakayama; Yoshitaka Tateyama; Masato Okada, Physical Chemistry Chemical Physics, 2018

Exploring new liquid electrolyte materials is a fundamental target for developing new high-performance lithium-ion batteries. In contrast to solid materials, disordered liquid solution properties have been less studied by data-driven information techniques. Here, we examined the estimation ...

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Entropy, Vol. 20, Pages 251: A Novel Fractional-Order Chaotic Phase Synchronization Model for Visual Selection and Shifting

04-Apr-2018 | Lin, Xiaoran ; Zhou, Shangbo ; Tang, Hongbin ; Qi, Ying ; Xie, Xianzhong, Entropy, 2018

Entropy, Vol. 20, Pages 251: A Novel Fractional-Order Chaotic Phase Synchronization Model for Visual Selection and Shifting Entropy doi: 10.3390/e20040251 Authors: Xiaoran Lin Shangbo Zhou Hongbin Tang Ying Qi Xianzhong Xie Visual information processing is one of the fields ...

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New tools and resources in metabolomics: 2016–2017

02-Jan-2018 | Biswapriya B. Misra, ELECTROPHORESIS, 2018

Abstract Rapid advances in mass spectrometry (MS) and nuclear magnetic resonance (NMR)‐based platforms for metabolomics have led to an upsurge of data every single year. Newer high‐throughput platforms, hyphenated technologies, miniaturization, and tool kits in data acquisition efforts in ...

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Where Informatics Lags Chemistry Leads

22-Dec-2017 | Rahul Kaushik; Ankita Singh; B. Jayaram, Biochemistry, 2017

The fact that amino acid sequences dictate the tertiary structures of proteins has been known for more than five decades. While the molecular pathways to tertiary structure are still being worked out, with the axiom that similar sequences adopt similar structures, computational methods are being ...

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Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules

25-Sep-2017 | Luca Iuzzolino; Anthony M. Reilly; Patrick McCabe; Sarah L. Price, Journal of Chemical Theory and Computation, 2017

Determining the range of conformations that a flexible pharmaceutical-like molecule could plausibly adopt in a crystal structure is a key to successful crystal structure prediction (CSP) studies. We aim to use conformational information from the crystal structures in the Cambridge Structural ...

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Analysis of liquid suspensions using scanning electron microscopy in transmission: estimation of the water film thickness using Monte–Carlo simulations

22-Aug-2017 | J. XIAO, G. FORAY, K. MASENELLI‐VARLOT, Journal of Microscopy, 2017

Summary Environmental scanning electron microscopy (ESEM) allows the observation of liquids under specific conditions of pressure and temperature. Moreover, when working in the transmission mode, that is in scanning transmission electron microscopy (STEM), nano‐objects can be analysed inside a ...

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Sensors, Vol. 17, Pages 1926: RUDO: A Home Ambient Intelligence System for Blind People

22-Aug-2017 | Hudec, Milan ; Smutny, Zdenek, Sensors, 2017

Sensors, Vol. 17, Pages 1926: RUDO: A Home Ambient Intelligence System for Blind People Sensors doi: 10.3390/s17081926 Authors: Milan Hudec Zdenek Smutny The article introduces an ambient intelligence system for blind people which besides providing assistance in home environment ...

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Energies, Vol. 10, Pages 1167: Optimizing Energy Efficiency in Operating Built Environment Assets through Building Information Modeling: A Case Study

08-Aug-2017 | Petri, Ioan ; Kubicki, Sylvain ; Rezgui, Yacine ; Guerriero, Annie ; Li, Haijiang, Energies, 2017

Energies, Vol. 10, Pages 1167: Optimizing Energy Efficiency in Operating Built Environment Assets through Building Information Modeling: A Case Study Energies doi: 10.3390/en10081167 Authors: Ioan Petri Sylvain Kubicki Yacine Rezgui Annie Guerriero Haijiang Li Reducing ...

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Snap deconvolution: An informatics approach to high-throughput discovery of catalytic reactions

14-Jul-2017 | Konstantin Troshin; John F. Hartwig, Science , 2017

We present an approach to multidimensional high-throughput discovery of catalytic coupling reactions that integrates molecular design with automated analysis and interpretation of mass spectral data. We simultaneously assessed the reactivity of three pools of compounds that shared the same ...

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The Skyline ecosystem: Informatics for quantitative mass spectrometry proteomics

10-Jul-2017 | Lindsay K. Pino, Brian C. Searle, James G. Bollinger, Brook Nunn, Brendan MacLean, Michael J. MacCoss, Mass Spectrometry Reviews, 2017

Skyline is a freely available, open‐source Windows client application for accelerating targeted proteomics experimentation, with an emphasis on the proteomics and mass spectrometry community as users and as contributors. This review covers the informatics encompassed by the Skyline ecosystem, ...

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