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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

400

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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

507

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2

Citations

Inorganic Chemistry

Working Paper

Structural Characterization and Bonding Analysis of [Hg{Fe(CO)5}2]2+ [SbF6]-2

Susanne Margot Rupf, Sudip Pan, Amina Leoni Moshtaha, Gernot Frenking, Moritz Malischewski

Version 1 posted 10 March 2023

164

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1

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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

573

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1

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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

423

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Theoretical and Computational Chemistry

Working Paper

Organic Functionalization at the Si(001) Dimer Vacancy Defect – Structure, Bonding and Reactivity

Jan-Niclas Luy, Ralf Tonner

Version 2 posted 03 March 2021

468

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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

207

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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

1,404

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Organic Chemistry

Working Paper

Leveraging Halogen Interactions for a Supramolecular Nanotube

Sergey Fisher, Lorraine Malaspina, Cristian Gozálves Martinez, Alessandro Prescimone, Yaser Balmohammadi, Simon Grabowski, Tomáš Šolomek

Version 1 posted 10 November 2023

200

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Theoretical and Computational Chemistry

Working Paper

Eliminating Fragment Group Orbital (eFGO) Analysis for Deciphering Chemical Bonding in Complex Systems

Jing-Xuan Zhang, Fu Kit Sheong, Yun-Shu Cui, Jun Li, Zhenyang Lin

Version 1 posted 13 March 2023

128

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13 results in bonding analysis in Keywords: bonding analysis

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

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

Structural Characterization and Bonding Analysis of [Hg{Fe(CO)5}2]2+ [SbF6]-2

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

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

Organic Functionalization at the Si(001) Dimer Vacancy Defect – Structure, Bonding and Reactivity

Understanding Hardness of Doped WB4.2

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Leveraging Halogen Interactions for a Supramolecular Nanotube

Eliminating Fragment Group Orbital (eFGO) Analysis for Deciphering Chemical Bonding in Complex Systems

13 results in Keywords: bonding analysis