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Theoretical and Computational Chemistry

Working Paper

Complementary Base Lowers the Barrier in SuFEx Click Chemistry for Primary Amine Nucleophiles

Jan-Niclas Luy, Ralf Tonner

Version 1 posted 05 October 2020

444

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Inorganic Chemistry

Working Paper

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Hillary Pan, Alex Ganose, Matthew Horton, Muratahan Aykol, Kristin Persson, Nils Zimmermann, Anubhav Jain

Version 2 posted 05 January 2021

1,765

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Inorganic Chemistry

Working Paper

Understanding Hardness of Doped WB4.2

Kirill Shumilov, Zerina Mehmedovic,, Hang Ying, Patricia Poths, Selbi Nuryyeva, Ieva Liepuoniute, Chelsea Jang, Isabelle Winardi, Anastassia N. Alexandrova

Version 1 posted 09 March 2021

219

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Organometallic Chemistry

Working Paper

On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

Diego Andrada, Sergi Danés, Lisa Wirtz, Carsten Mueller, Volker Huch, Theresa Block, Rainer Pöttgen, André Schäfer

Version 1 posted 29 November 2019

588

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1

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Inorganic Chemistry

Working Paper

Correspondence: Hydrogen Bond to Gold? 1H NMR is Not a Proof of Hydrogen Bonds in Transition Metal Complexes

Jan Vícha, Cina Foroutan-Nejad, Michal Straka

Version 1 posted 13 December 2018

515

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

Fu Kit Sheong, Jing-Xuan Zhang, Zhenyang Lin

Version 1 posted 02 January 2020

422

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Inorganic Chemistry

Working Paper

Imido Cobalt Complexes with Imidyl Character

alexander Reckziegel, Manjinder Kour, Beatrice Battistella, Stefan Mebs, Katrin Beuthert, Robert Berger, Gunnar Werncke

Version 1 posted 01 March 2021

349

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2

Citations

Organometallic Chemistry

Working Paper

Synthesis, Reactivity, and Bonding Analysis of a Tetracoordinated Nickel Carbene

Pablo M. Pérez-García, María L. G. Sansores-Paredes, Célia Fonseca Guerra, Pascal Vermeeren, Marc-Etienne Moret

Version 2 posted 17 May 2024

545

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Theoretical and Computational Chemistry

Working Paper

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Janine George, Guido Petretto, Aakash Naik, Marco Esters, Adam J. Jackson, Ryky Nelson, Richard Dronskowski, Gian-Marco Rignanese, Geoffroy Hautier

Version 1 posted 21 March 2022

1,657

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Theoretical and Computational Chemistry

Working Paper

Predicted High-Energy Density MN8 Containing Anionic 18-crown-6 Ring-based Polynitrogen Monolayers Acting as Cryptand

Sylvain Pitié, Busheng Wang, Frédéric Guégan, Gilles Frapper

Version 1 posted 26 December 2023

157

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1

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Refine Search

14 results in bonding analysis in Keywords: bonding analysis

Complementary Base Lowers the Barrier in SuFEx Click Chemistry for Primary Amine Nucleophiles

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Understanding Hardness of Doped WB4.2

On the Bonding Situation in Stannocene and Plumbocene N-Heterocyclic Carbene Complexes

Correspondence: Hydrogen Bond to Gold? 1H NMR is Not a Proof of Hydrogen Bonds in Transition Metal Complexes

Principal Interacting Spin Orbital: Understanding the Fragment Interactions in Open-Shell Systems

Imido Cobalt Complexes with Imidyl Character

Synthesis, Reactivity, and Bonding Analysis of a Tetracoordinated Nickel Carbene

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Predicted High-Energy Density MN8 Containing Anionic 18-crown-6 Ring-based Polynitrogen Monolayers Acting as Cryptand

14 results in Keywords: bonding analysis