Search

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

Downloads

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

Downloads

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

Downloads

1

Citations

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

Downloads

1

Citations

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

Downloads

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

Downloads

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

Downloads

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

1,478

Downloads

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

Downloads

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

Downloads

Refine Search

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

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Leveraging Halogen Interactions for a Supramolecular Nanotube

13 results in Keywords: Bonding Analysis