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Inorganic Chemistry

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Theoretical and Computational Chemistry

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Gian-Marco Rignanese

4 results in Authors: Gian-Marco Rignanese

Theoretical and Computational Chemistry

Limits to Hole Mobility and Doping in Copper Iodide

Joe Willis, Romain Claes, Qi Zhou, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier, David O. Scanlon

Version 1 posted 27 June 2023

300

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Theoretical and Computational Chemistry

The Limited Predictive Power of the Pauling Rules

Janine George, David Waroquiers, Davide Di Stefano, Guido Petretto, Gian-Marco Rignanese, Geoffroy Hautier

Version 2 posted 04 December 2019

1,436

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Inorganic Chemistry

ChemEnv : A Fast and Robust Coordination Environment Identification Tool

David Waroquiers, Janine George, Matthew Horton, Stephan Schenk, Kristin Persson, Gian-Marco Rignanese, Xavier Gonze, Geoffroy Hautier

Version 1 posted 17 December 2019

670

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Theoretical and Computational Chemistry

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

1,798

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