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Inorganic Chemistry

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Theoretical and Computational Chemistry

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energy barrier

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5 results in Keywords: energy barrier

Inorganic Chemistry

Dysprosiacarboranes: A New Type of Organometallic Single-Molecule Magnets

Peng-Bo Jin, Yuan-Qi Zhai, Ke-Xin Yu, Richard E. P. Winpenny, Yan-Zhen Zheng

Version 1 posted 16 October 2019

632

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Inorganic Chemistry

Seeking Magneto-Structural Correlations in Easily Tailored Pentagonal Bipyramid Dy(III) Single-Ion Magnets

Guo-Zhang Huang, Ze-Yu Ruan, Jie-Yu Zheng, Yan-Cong Chen, Si-Guo Wu, Jun-Liang Liu, Ming-Liang Tong

Version 1 posted 31 December 2019

481

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Theoretical and Computational Chemistry

Prediction of enzyme catalysis by computing reaction energy barriers via steered QM/MM Molecular Dynamics Simulations and Machine Learning

Daniel Platero-Rochart, Tatyana Krivobokova, Michael Gastegger, Gilbert Reibnegger, Pedro Alejandro Sánchez-Murcia

Version 1 posted 01 February 2023

524

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Inorganic Chemistry

D4h Local Symmetric dysprosium(III) Single-Molecule Magnet with Energy Barrier Exceeding 2000 K

Xia-Li Ding, Yuan-Qi Zhai, Tian Han, Wei-Peng Chen, You-Song Ding, Yan-Zhen Zheng

Version 1 posted 24 July 2020

716

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Inorganic Chemistry

A Simple Magneto-Structural Correlation for Dysprosium(III) Single-Molecule Magnets with Ligands on the Anisotropy Axis

You-Song Ding, Richard Winpenny, Yan-Zhen Zheng

Version 1 posted 13 September 2018

977

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2

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