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Theoretical and Computational Chemistry

Working Paper

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Daniel Davies, Keith T. Butler, Aron Walsh

Version 1 posted 18 April 2019

1,143

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Inorganic Chemistry

Working Paper

Bond-length distributions for ions bonded to oxygen: Metalloids and post-transition metals

Olivier Charles Gagné, Frank Christopher Hawthorne

Version 2 posted 05 December 2017

1,726

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1

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Inorganic Chemistry

Working Paper

Bond-length distributions for ions bonded to oxygen: Results for the lanthanides and actinides and discussion of the f-block contraction

Olivier Charles Gagné

Version 3 posted 05 December 2017

1,532

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Physical Chemistry

Working Paper

Labeling and Probing the Silica Surface Using Mechanochemistry and 17O NMR Spectroscopy

Chia-Hsin Chen, Frederic Mentink-Vigier, Julien Trébosc, Ieva Goldberga, Philippe Gaveau, Emilie Thomassot, Dinu Iuga, Mark E. Smith, Kuizhi Chen, Zhehong Gan, Nicolas Fabrègue, Thomas-Xavier Métro, Bruno Alonso, Danielle Laurencin

Version 1 posted 15 April 2021

348

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Inorganic Chemistry

Working Paper

Bond-length distributions for ions bonded to oxygen: Results for the non-metals and discussion of lone-pair stereoactivity and the polymerization of PO4

Olivier Charles Gagné, Frank Christopher Hawthorne

Version 2 posted 05 December 2017

1,170

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Physical Chemistry

Working Paper

Direct 17O-Isotopic Labeling of Oxides Using Mechanochemistry

Chia-Hsin Chen, Emeline Gaillard, Frédéric Mentink-Vigier, Kuizhi Chen, Zhehong Gan, Philippe Gaveau, Bertrand Rebière, Romain Berthelot, Pierre Florian, Christian Bonhomme, Mark E. Smith, Thomas-Xavier Métro, Bruno Alonso, Danielle Laurencin

Version 1 posted 18 December 2019

512

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Energy

Working Paper

Carbothermal reduction reaction as a strategy for boosting thermoelectric performance of binary metal oxides: a case study of ZnO ceramics

Alireza Farahi

Version 2 posted 24 May 2023

306

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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

1,373

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Inorganic Chemistry

Working Paper

Phase stability and thermal expansion of ZnO solid solutions with 3d transition metal oxides synthesized at high pressure

Petr S. Sokolov, Andrey N. Baranov, Vladimir L. Solozhenko

Version 1 posted 27 March 2023

144

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Materials Science

Working Paper

Machine learning predictions of low thermal conductivity: comparing TaVO5 and GdTaO4

Travis Allen, Jake Graser, Ramsey Issa, Taylor Sparks

Version 1 posted 15 March 2023

272

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1

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13 results in Oxides in Keywords: Oxides

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Bond-length distributions for ions bonded to oxygen: Metalloids and post-transition metals

Bond-length distributions for ions bonded to oxygen: Results for the lanthanides and actinides and discussion of the f-block contraction

Labeling and Probing the Silica Surface Using Mechanochemistry and 17O NMR Spectroscopy

Bond-length distributions for ions bonded to oxygen: Results for the non-metals and discussion of lone-pair stereoactivity and the polymerization of PO4

Direct 17O-Isotopic Labeling of Oxides Using Mechanochemistry

Carbothermal reduction reaction as a strategy for boosting thermoelectric performance of binary metal oxides: a case study of ZnO ceramics

The Limited Predictive Power of the Pauling Rules

Phase stability and thermal expansion of ZnO solid solutions with 3d transition metal oxides synthesized at high pressure

Machine learning predictions of low thermal conductivity: comparing TaVO5 and GdTaO4

13 results in Keywords: Oxides