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Inorganic Chemistry

Working Paper

Magnetic Anisotropy in Divalent Lanthanide Complexes

Liviu Ungur, Liviu Chibotaru, Weibing Zhang, Almas Muhtadi

Version 1 posted 03 May 2019

826

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1

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Physical Chemistry

Review

Signatures of the Bromine Atom and Open-Shell Spin-Coupling in the X-ray Spectrum of Bromobenzene Cation

Michael Epshtein, Bruno Nunes Cabral Tenorio, Marta L Vidal, Valeriu Scutelnic, Zheyue Yang, Tian Xue, Anna I. Krylov, Sonia Coriani, Stephen R. Leone

Version 1 posted 22 November 2022

177

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Inorganic Chemistry

Working Paper

Synthesis and Characterization of a Cobalt(III) Corrole with an Sbound DMSO Ligand

Nicolás I. Neuman, Arijit Singha Hazari, Julia Beerhues, Fabio Doctorovich, Santiago E. Vaillard, Biprajit Sarkar

Version 1 posted 04 May 2021

225

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Organic Chemistry

Working Paper

SuFEx-Enabled, Chemoselective Synthesis of Triflates, Triflamides and Triflimidates

Bing-Yu Li, Lauren Voets, Ruben Van Lommel, Fien Hoppenbrouwers, Mercedes Alonso, Steven H. L. Verhelst, Wim M. De Borggraeve, Joachim Demaerel

Version 1 posted 12 August 2021

777

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Materials Science

Working Paper

Discovery of unconventional proton-conducting inorganic solids via defect-chemistry-trained, interpretable machine learning

Susumu Fujii, Yuta Shimizu, Junji Hyodo, Akihide Kuwabara, Yoshihiro Yamazaki

Version 3 posted 19 June 2023

902

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Theoretical and Computational Chemistry

Working Paper

Cobalt anti-MXenes as Promising Anode Materials for Sodium-ion Batteries

Subhadeep Banerjee, Kalpak Ghosh, Sandeep K Reddy, Sharma S. R. K. C. Yamijala

Version 1 posted 30 May 2022

367

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Biological and Medicinal Chemistry

Working Paper

A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions

Zhaoxi Sun, Qiaole He, Zhihao Gong, Payam Kalhor, Zhe Huai, Zhirong Liu

Version 1 posted 07 October 2021

207

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Biological and Medicinal Chemistry

Working Paper

Host Dynamics under General-Purpose Force Fields

Xiaohui Wang, Zhe Huai, Zhaoxi Sun

Version 2 posted 04 May 2023

198

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Zisheng Zhang, Tsugunosuke Masubuchi, Philippe Sautet, Scott L. Anderson, Anastassia N. Alexandrova

Version 1 posted 14 December 2022

379

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Earth, Space, and Environmental Chemistry

Working Paper

Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations

Sohag Biswas, Sharma Yamijala, Bryan Wong

Version 1 posted 18 April 2022

449

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Refine Search

18 results in Ab initio calculations in Keywords: Ab initio calculations

Magnetic Anisotropy in Divalent Lanthanide Complexes

Signatures of the Bromine Atom and Open-Shell Spin-Coupling in the X-ray Spectrum of Bromobenzene Cation

Synthesis and Characterization of a Cobalt(III) Corrole with an Sbound DMSO Ligand

SuFEx-Enabled, Chemoselective Synthesis of Triflates, Triflamides and Triflimidates

Discovery of unconventional proton-conducting inorganic solids via defect-chemistry-trained, interpretable machine learning

Cobalt anti-MXenes as Promising Anode Materials for Sodium-ion Batteries

A General Picture of Cucurbit[8]uril Host-Guest Binding: Recalibrating Bonded Interactions

Host Dynamics under General-Purpose Force Fields

Hydrogen Evolution on FTO-Supported Ptn Clusters: Ensemble of Hydride States Governs the Size Dependent Reactivity

Degradation of Per- and Polyfluoroalkyl Substances with Hydrated Electrons: A New Mechanism from First-Principles Calculations

18 results in Keywords: Ab initio calculations