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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

814

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1

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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

210

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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

180

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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

206

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Theoretical and Computational Chemistry

Working Paper

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Anshuman Kumar, Pablo Arantes, Aakash Saha, Giulia Palermo, Bryan Wong

Version 1 posted 24 January 2023

140

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1

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Physical Chemistry

Working Paper

Role of vacancies in structural thermalization of binary and high-entropy alloys

Henrik Kristoffersen, Jack K. Pedersen, Jan Rossmeisl

Version 1 posted 13 June 2023

168

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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

298

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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

731

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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

170

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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

809

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17 results in Ab initio calculations in Keywords: Ab initio calculations

Magnetic Anisotropy in Divalent Lanthanide Complexes

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

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

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

GPU-Enhanced DFTB Metadynamics for Efficiently Predicting Free Energies of Biochemical Systems

Role of vacancies in structural thermalization of binary and high-entropy alloys

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

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

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

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

17 results in Keywords: Ab initio calculations