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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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Inorganic Chemistry

Working Paper

Magnetic Anisotropy in Divalent Lanthanide Complexes

Liviu Ungur, Liviu Chibotaru, Weibing Zhang, Almas Muhtadi

Version 1 posted 03 May 2019

832

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1

Citations

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

203

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1

Citations

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

210

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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

180

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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

459

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Theoretical and Computational Chemistry

Working Paper

Efficiency Conceptualization Model: A Theoretical Method for Predicting the Turnover of Catalysts

Himangshu Pratim Bhattacharyya, Manabendra Sarma

Version 2 posted 12 December 2023

315

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Catalysis

Working Paper

On the Origin of Superior Hydrogen Evolution Activity on Composite Ni/Ni3S2 Catalysts: A First Principles Investigation

Dipam Manish Patel, Gyeong Hwang

Version 1 posted 09 September 2024

58

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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

381

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Physical Chemistry

Working Paper

Branching mechanism of photoswitching in Fe(II) polypyridyl complexes explained by full singlet-triplet-quintet dynamics

Tamás Rozgonyi, György Vankó, Mátyás Pápai

Version 1 posted 01 September 2022

222

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18 results in ab initio calculations in Keywords: ab initio calculations

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

Magnetic Anisotropy in Divalent Lanthanide Complexes

Host Dynamics under General-Purpose Force Fields

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

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

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

Efficiency Conceptualization Model: A Theoretical Method for Predicting the Turnover of Catalysts

On the Origin of Superior Hydrogen Evolution Activity on Composite Ni/Ni3S2 Catalysts: A First Principles Investigation

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

Branching mechanism of photoswitching in Fe(II) polypyridyl complexes explained by full singlet-triplet-quintet dynamics

18 results in Keywords: ab initio calculations