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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

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

168

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1

Citations

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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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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Inorganic Chemistry

Working Paper

Relaxation and ligand hyperfine effects in an isostructural early lanthanide series [Ln(Cptt)3] (Ln = Ce, Nd, Sm; Cptt = C5H3tBu2-1,3) by pulsed EPR spectroscopy

Lydia Nodaraki, Jingjing Liu, Ana-Maria Ariciu, Fabrizio Ortu, Meagan Oakley, Letitia Birnoschi, Gemma Gransbury, Philip Cobb, Nicholas Chilton, David Mills, Eric McInnes, Floriana Tuna

Version 1 posted 25 August 2023

442

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Inorganic Chemistry

Working Paper

Achieving Ambient Stability and Suppressing Spin-Phonon Coupling in Dyprosocenium SIMs via MOF Encapsulation

Gopalan Rajaraman, Reshma Jose, Garima Bangar, Rajanikanta Rana

Version 1 posted 27 February 2024

208

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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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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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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

921

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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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Refine Search

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

Magnetic Anisotropy in Divalent Lanthanide Complexes

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

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

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

Relaxation and ligand hyperfine effects in an isostructural early lanthanide series [Ln(Cptt)3] (Ln = Ce, Nd, Sm; Cptt = C5H3tBu2-1,3) by pulsed EPR spectroscopy

Achieving Ambient Stability and Suppressing Spin-Phonon Coupling in Dyprosocenium SIMs via MOF Encapsulation

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

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

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

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

18 results in Keywords: Ab initio calculations