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Dynamic Order-Disorder Transition in the S = ½ Kagome Antiferromagnets Barlowite and Claringbullite

Alyssa Henderson, Lianyang Dong, Sananda Biswas, Hannah Revell, Yan Xin, John A. Schlueter, Roser Valenti, Theo Siegrist

Version 1 posted 17 December 2018

580

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Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Zhaoxi Sun, Lei Zheng, Zuo-yuan Zhang, Yalong Cong, Jingjing Yang, Xiaohui Wang

Version 1 posted 13 December 2022

222

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1

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Inorganic Chemistry

Working Paper

Spin–Phonon Coupling and Dynamic Zero-Field Splitting Contributions to Spin Conversion Processes in Iron(II) Complexes

Nicholas Higdon, Alexandra Barth, Patryk Kozlowski, Ryan Hadt

Version 1 posted 03 March 2020

644

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Energy

Working Paper

Bonding Heterogeneity in Mixed-Anion Compounds Realizes Ultralow Lattice Thermal Conductivity

Naoki Sato, Norihide Kuroda, Shun Nakamura, Yukari Katsura, Ikuzo Kanazawa, Kaoru Kimura, Takao Mori

Version 1 posted 04 June 2021

336

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Earth, Space, and Environmental Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Zhaoxi Sun, Mao Wang, Qiaole He, Zhirong Liu

Version 1 posted 03 January 2022

289

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3

Citations

Chemical Engineering and Industrial Chemistry

Working Paper

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Zhaoxi Sun, Zhihao Gong, Lei Zheng, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 2 posted 30 June 2022

517

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Chemical Engineering and Industrial Chemistry

Working Paper

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

Zuo-yuan Zhang, Xiaohui Wang, Qiaole He, Zhaoxi Sun

Version 1 posted 24 August 2023

84

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7 results in ab initio calculation in Keywords: ab initio calculation

Dynamic Order-Disorder Transition in the S = ½ Kagome Antiferromagnets Barlowite and Claringbullite

Molecular Modelling of Ionic Liquids: Perfluorinated Anionic Species with Enlarged Halogen Substitutions

Spin–Phonon Coupling and Dynamic Zero-Field Splitting Contributions to Spin Conversion Processes in Iron(II) Complexes

Bonding Heterogeneity in Mixed-Anion Compounds Realizes Ultralow Lattice Thermal Conductivity

Molecular Modelling of Ionic Liquids: Force-Field Validation and Thermodynamic Perspective from Large-Scale Fast-Growth Solvation Free Energy Calculations

Molecular Modelling of Ionic Liquids: General Guidelines on Fixed-Charge Force Fields for Balanced Descriptions

Chemical Accuracy Prediction of Molecular Solvation and Partition in Ionic Liquids with Educated Estimators

7 results in Keywords: ab initio calculation