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6 results in Keywords: Chemical Shifts

Theoretical and Computational Chemistry

Transfer learning based on atomic feature extraction for the prediction of experimental ¹³C chemical shifts

Žarko Ivković, Jesús Jover, Jeremy Harvey

Version 1 posted 20 June 2024

173

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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

424

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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

447

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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

563

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Theoretical and Computational Chemistry

Evaluation of machine learning models for the accelerated prediction of Density Functional Theory calculated 19F chemical shifts based on local atomic environments

Sophia Li, Emma Wang, Leia Pei, Sourodeep Deb, Prashanth Prabhala, Sai Hruday Reddy Nara, Raina Panda, Shiven Eltepu, Marx Akl, Larry McMahan, Edward Njoo

Version 1 posted 31 July 2024

240

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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

354

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