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Theoretical and Computational Chemistry

Working Paper

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Ju Huang, Seung-Jae Shin, Kasper Tolborg, Alex Ganose, Gabriel Krenzer, Aron Walsh

Version 1 posted 24 March 2023

218

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Inorganic Chemistry

Working Paper

Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing of Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

Maham Karim, Alex Ganose, Laura Pieters, Winnie Leung, Jess Wade, Lina Zhang, David Scanlon, Robert Palgrave

Version 1 posted 02 May 2019

708

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Theoretical and Computational Chemistry

Working Paper

Computational Discovery of Promising New n-type Dopable ABX Zintl Thermoelectric Materials

Prashun Gorai, Alex Ganose, Alireza Faghaninia, Anubhav Jain, Vladan Stevanovic

Version 1 posted 07 February 2020

812

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Materials Chemistry

Working Paper

Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2O6

Adam J. Jackson, Benjamin J. Parrett, Joe Willis, Alex M. Ganose, W. W. Winnie Leung, Benjamin A. D. Williamson, Yuhan Liu, Timur K. Kim, Moritz Hoesch, Larissa S. I. Veiga, Raman Kalra, Jens Neu, Charles A. Schmuttenmaer, Tien-Lin Lee, Anna Regoutz, Tim D. Veal, Robert G. Palgrave, Robin Perry, David O. Scanlon

Version 2 posted 24 June 2022

549

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Theoretical and Computational Chemistry

Review

Race to the bottom: Bayesian optimisation for chemical problems

Yifan Wu, Aron Walsh, Alex Ganose

Version 1 posted 06 December 2023

523

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Materials Science

Working Paper

A High-Throughput Framework for Lattice Dynamics

Zhuoying Zhu, Junsoo Park, Hrushikesh Sahasrabuddhe, Alex Ganose, Rees Chang, John Lawson, Anubhav Jain

Version 1 posted 15 March 2024

576

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Materials Chemistry

Review

Free energy predictions for crystal stability and synthesisability

Kasper Tolborg, Johan Klarbring, Alex M. Ganose, Aron Walsh

Version 1 posted 02 June 2022

1,122

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1

Citations

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

1,492

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8 results in Alex Ganose in Authors: Alex Ganose

Room-temperature stacking disorder in layered covalent-organic frameworks from machine-learning force fields

Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing of Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

Computational Discovery of Promising New n-type Dopable ABX Zintl Thermoelectric Materials

Computational prediction and experimental realisation of earth abundant transparent conducting oxide Ga-doped ZnSb2O6

Race to the bottom: Bayesian optimisation for chemical problems

A High-Throughput Framework for Lattice Dynamics

Free energy predictions for crystal stability and synthesisability

Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures

8 results in Authors: Alex Ganose