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Theoretical and Computational Chemistry

Working Paper

LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

Ryky Nelson, Christina Ertural, Janine George, Volker Deringer, Geoffroy Hautier, Richard Dronskowski

Version 1 posted 25 March 2020

2,546

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Theoretical and Computational Chemistry

Working Paper

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

1,335

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Materials Science

Working Paper

Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics

Riley Hanus, Janine George, Max Wood, Alexander Bonkowski, Yongqiang Cheng, Douglas L. Abernathy, Michael E. Manley, Geoffroy Hautier, G. Jeffrey Snyder, Raphaël Hermann

Version 2 posted 21 December 2020

1,158

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Inorganic Chemistry

Working Paper

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

643

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Theoretical and Computational Chemistry

Working Paper

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

260

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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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Materials Chemistry

Working Paper

Diffuson-mediated thermal and ionic transport in superionic conductors

Tim Bernges, Riley Hanus, Bjoern Wankmiller, Kazuki Imasato, Siqi Lin, Michael Ghidiu, Marius Gerlitz, Martin Peterlechner, Samuel Graham, Geoffroy Hautier, Yanzhong Pei, Michael Ryan Hansen, Gerhard Wilde, G. Jeffrey Snyder, Janine George, Matthias Agne, Wolfgang Zeier

Version 1 posted 29 September 2021

1,241

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1

Citations

Physical Chemistry

Working Paper

Assigning surface hole polaron configurations of titanium oxide materials to excited state optical absorptions

Cassius Boyd, Shay McBride, Michael Paolino, Moritz Lang, Geoffroy Hautier, Tanja Cuk

Version 1 posted 29 October 2024

0

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Refine Search

8 results in Geoffroy Hautier in Authors: Geoffroy Hautier

LOBSTER: Local Orbital Projections, Atomic Charges, and Chemical Bonding Analysis from Projector-Augmented-Wave-Based DFT

The Limited Predictive Power of the Pauling Rules

Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics

ChemEnv : A Fast and Robust Coordination Environment Identification Tool

Limits to Hole Mobility and Doping in Copper Iodide

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

Diffuson-mediated thermal and ionic transport in superionic conductors

Assigning surface hole polaron configurations of titanium oxide materials to excited state optical absorptions

8 results in Authors: Geoffroy Hautier