Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach
Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach
Joshua M. Stratford, Martin Mayo, Phoebe K. Allan, Oliver Pecher, Olaf J. Borkiewicz, Kamila M. Wiaderek, Karena W. Chapman, Chris J. Pickard, Andrew J. Morris and Clare P. Grey
Journal of the American Chemical Society
DOI: 10.1021/jacs.7b01398
[NMR paper] Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations.
Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations.
Cellulose Structural Polymorphism in Plant Primary Cell Walls Investigated by High-Field 2D Solid-State NMR Spectroscopy and Density Functional Theory Calculations.
Biomacromolecules. 2016 May 18;
Authors: Wang T, Yang H, Kubicki JD, Hong M
Abstract
The native cellulose of bacterial, algal, and animal origins has been well studied structurally using X-ray and neutron...
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05-19-2016 10:13 AM
A combined rheology and time domain NMR approach for determining water distribution in protein blends
A combined rheology and time domain NMR approach for determining water distribution in protein blends
Publication date: Available online 20 April 2016
Source:Food Hydrocolloids</br>
Author(s): Birgit Dekkers, Daan W. De Kort, Katarzyna J. Grabowska, Bei Tian, Henk Van As, Atze Jan Van der Goot</br>
We present a combined time domain NMR and rheology approach to quantify the water distribution in a phase separated protein blend. The approach forms the basis for a new tool to assess the microstructural properties of phase separated biopolymer blends, making...
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04-20-2016 04:54 AM
[NMR paper] A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theory.
A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theory.
A simple graphical approach to predict local residue conformation using NMR chemical shifts and density functional theory.
J Comput Chem. 2016 Mar 4;
Authors: Shaghaghi H, Ebrahimi HP, Fathi F, Bahrami Panah N, Jalali-Heravi M, Tafazzoli M
Abstract
The dependency of amino acid chemical shifts on ? and ? torsion angle is, independently, studied using a five-residue fragment of ubiquitin and ONIOM(DFT:HF)...
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03-05-2016 11:21 AM
TrackingSodium-Antimonide Phase Transformations inSodium-Ion Anodes: Insights from Operando Pair Distribution FunctionAnalysis and Solid-State NMR Spectroscopy
TrackingSodium-Antimonide Phase Transformations inSodium-Ion Anodes: Insights from Operando Pair Distribution FunctionAnalysis and Solid-State NMR Spectroscopy
Phoebe K. Allan, John M. Griffin, Ali Darwiche, Olaf J. Borkiewicz, Kamila M. Wiaderek, Karena W. Chapman, Andrew J. Morris, Peter J. Chupas, Laure Monconduit and Clare P. Grey
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/jacs.5b13273/20160215/images/medium/ja-2015-13273h_0008.gif
Journal of the American Chemical Society
DOI: 10.1021/jacs.5b13273...
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02-16-2016 12:40 AM
[NMR paper] Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation.
Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation.
Related Articles Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation.
Phys Chem Chem Phys. 2015 Apr 21;
Authors: Zhu T, He X, Zhang JZ
Abstract
Correction for 'Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation' by Tong Zhu et al., Phys. Chem. Chem. Phys., 2012, 14, 7837-7845.
Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR: Vannusal B in Retrospective
Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR: Vannusal B in Retrospective
Giacomo Saielli, K. C. Nicolaou, Adrian Ortiz, Hongjun Zhang and Alessandro Bagno
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja201108a/aop/images/medium/ja-2011-01108a_0003.gif
Journal of the American Chemical Society
DOI: 10.1021/ja201108a
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/jacsat/~4/hTB3xm5f79k
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03-25-2011 08:21 PM
Pair Distribution Function Analysis and Solid State NMR Studies of Silicon Electrodes for Lithium Ion Batteries: Understanding the (De)lithiation Mechanisms
Pair Distribution Function Analysis and Solid State NMR Studies of Silicon Electrodes for Lithium Ion Batteries: Understanding the (De)lithiation Mechanisms
Baris Key, Mathieu Morcrette, Jean-Marie Tarascon and Clare P. Grey
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja108085d/aop/images/medium/ja-2010-08085d_0006.gif
Journal of the American Chemical Society
DOI: 10.1021/ja108085d
http://feeds.feedburner.com/~ff/acs/jacsat?d=yIl2AUoC8zA
http://feeds.feedburner.com/~r/acs/jacsat/~4/WYK7o0vOALs
Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach
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