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chemical shifts

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4 results in Keywords: chemical shifts

Analytical Chemistry

CSI-LSTM: A Web Server to Predict Protein Secondary Structure Using Bidirectional Long Short Term Memory and NMR Chemical Shifts

Zhiwei Miao, Qianqian Wang, Xiongjie Xiao, Linhong Song, Xu Zhang, Conggang Li, Xin Zhou, Bin Jiang, Maili Liu, 滨蒋

Version 1 posted 03 June 2021

382

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Theoretical and Computational Chemistry

A computational tool to accurately and quickly predict 19F NMR chemical shifts of molecules with fluorine-carbon and fluorine-boron bonds

Alexandre Dumon, Henry Rzepa, Carla Alamillo-Ferrer, Jordi Bures, Richard Procter, Tom Sheppard, Andrew Whiting

Version 3 posted 04 August 2022

509

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Theoretical and Computational Chemistry

Simulation Reveals the Environment-dependent Conformational Switching of Macrocycles

Daniel Sethio, Vasanthanathan Poongavanam, Ruisheng Xiong, Mohit Tyagi, Duc Duy Vo, Roland Lindh, Jan Kihlberg

Version 1 posted 14 June 2022

401

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Theoretical and Computational Chemistry

Delving into Theoretical and Computational Considerations for Accurate Calculation of Chemical Shifts in Paramagnetic Transition Metal Systems using Quantum Chemical Methods

Ashraful Islam, Andrew Pell

Version 3 posted 09 April 2024

220

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