Research
Highlighted
Most of our work should be accessible on an Open Access basis. However, if you cannot locate a specific manuscript online, please feel free to contact us!
cifkit: A Python package for coordination geometry and atomic site analysis
Sangjoon Lee, Anton Oliynyk
Zenodo
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04 Nov 2024
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doi:10.5281/zenodo.14086942
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2024
cifkit: A Python package for coordination geometry and atomic site analysis
Sangjoon Lee, Anton Oliynyk
Zenodo
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11 Nov 2024
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doi:10.5281/zenodo.14086943
cifkit: A Python package for coordination geometry and atomic site analysis
Sangjoon Lee, Anton Oliynyk
Zenodo
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04 Nov 2024
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doi:10.5281/zenodo.14086942
2023
Machine-learning prediction of thermal expansion coefficient for perovskite oxides with experimental validation.
Kevin P McGuinness, Anton O Oliynyk, Sangjoon Lee, Beatriz Molero-Sanchez, Paul Kwesi Addo
Physical chemistry chemical physics : PCCP
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29 Nov 2023
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pmid:37986610
Interpretable Machine Learning in Solid-State Chemistry, with Applications to Perovskites, Spinels, and Rare-Earth Intermetallics: Finding Descriptors Using Decision Trees.
Balaranjan Selvaratnam, Anton O Oliynyk, Arthur Mar
Inorganic chemistry
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30 Jun 2023
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pmid:37390482
Revealing Hidden Patterns through Chemical Intuition and Interpretable Machine Learning: A Case Study of Binary Rare-Earth Intermetallics RX
Volodymyr Gvozdetskyi, Balaranjan Selvaratnam, Anton O. Oliynyk, Arthur Mar
Chemistry of Materials
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30 Jan 2023
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doi:10.1021/acs.chemmater.2c02425
Machine learning descriptors in materials chemistry: prediction and experimental validation synthesis of novel intermetallic UCd3
Sangjoon Lee, Clio Chen, Griheydi Garcia, Anton Oliynyk
American Chemical Society (ACS)
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03 Jan 2023
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doi:10.26434/chemrxiv-2023-0nlzl
The Crystal and Electronic Structure of Re23co7in20 (Re = Gd–Tm, Lu): A New Structure Type Based on Intergrowth of Alb2- and Cscl-Type Related Slabs
Yuriy Tyvanchuk, Volodymyr Babizhetskyy, Stanisław Baran, Andrzej Szytula, Volodymyr Smetana, Sangjoon Lee, Anton Oliynyk, Anja-Verena Mudring
Elsevier BV
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01 Jan 2023
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doi:10.2139/ssrn.4614555
Experimentally validated machine learning predictions of ultralow thermal conductivity for SnSe materials
N. K. Barua, A. Golabek, A. O. Oliynyk, H. Kleinke
Journal of Materials Chemistry C
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01 Jan 2023
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doi:10.1039/d3tc01450a
2022
Tie-Dyeing with Foraged Acorns and Rust: A Workshop Connecting Green Chemistry and Environmental Science
Christian Machado, Anton O. Oliynyk, Julian R. Silverman
Journal of Chemical Education
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12 May 2022
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doi:10.1021/acs.jchemed.2c00086
Trends in Bulk Compressibility of Mo2–xWxBC Solid Solutions
Marcus E. Parry, Jackson Hendry, Samantha Couper, Aria Mansouri Tehrani, Anton O. Oliynyk, Jakoah Brgoch, Lowell Miyagi, Taylor D. Sparks
Chemistry of Materials
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08 Mar 2022
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doi:10.1021/acs.chemmater.1c03501
2021
Three Rh-rich ternary germanides in the Ce–Rh−Ge system
Dong Zhang, Anton O. Oliynyk, Arthur Mar
Journal of Solid State Chemistry
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01 Dec 2021
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doi:10.1016/j.jssc.2021.122585
Ternary Rare-Earth-Metal Nickel Indides RE
Yuriy B Tyvanchuk, Matthew Fecica, Griheydi Garcia, Arthur Mar, Anton O Oliynyk
Inorganic chemistry
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21 Nov 2021
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pmid:34802235
Trends in bulk compressibility of Mo2-xWxBC solid solutions
Marcus Parry, Jackson Hendry, Samantha Couper, Anton Oliynyk, Aria Mansouri Tehrani, Jakoah Brgoch, Lowell Miyagi, Taylor Sparks
American Chemical Society (ACS)
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13 Oct 2021
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doi:10.26434/chemrxiv-2021-3vq3n
Preface to the special issue on machine learning and data-driven design of materials issue in computational materials science
Taylor D. Sparks, Anton O. Oliynyk, Vitaliy Romaka
Computational Materials Science
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01 Jul 2021
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doi:10.1016/j.commatsci.2021.110452
2020
Finding the Next Superhard Material through Ensemble Learning.
Ziyan Zhang, Aria Mansouri Tehrani, Anton O Oliynyk, Blake Day, Jakoah Brgoch
Advanced materials (Deerfield Beach, Fla.)
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04 Dec 2020
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pmid:33274804
Coloured intermetallic compounds LiCu2Al and LiCu2Ga
Vidyanshu Mishra, Abishek K. Iyer, Dundappa Mumbaraddi, Anton O. Oliynyk, Guillaume Zuber, Aurélien Boucheron, Grygoriy Dmytriv, Guy M. Bernard, Vladimir K. Michaelis, Arthur Mar
Journal of Solid State Chemistry
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01 Dec 2020
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doi:10.1016/j.jssc.2020.121703
Significant Variability in the Photocatalytic Activity of Natural Titanium-Containing Minerals: Implications for Understanding and Predicting Atmospheric Mineral Dust Photochemistry.
Maya Abou-Ghanem, Anton O Oliynyk, Zhihao Chen, Laura C Matchett, Devon T McGrath, Michael J Katz, Andrew J Locock, Sarah A Styler
Environmental science & technology
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15 Oct 2020
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pmid:33058682
Half-Heusler Structures with Full-Heusler Counterparts: Machine-Learning Predictions and Experimental Validation
Alexander S. Gzyl, Anton O. Oliynyk, Arthur Mar
Crystal Growth & Design
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01 Sep 2020
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doi:10.1021/acs.cgd.0c00646
Machine Learning in Materials Discovery: Confirmed Predictions and Their Underlying Approaches
James E. Saal, Anton O. Oliynyk, Bryce Meredig
Annual Review of Materials Research
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01 Jul 2020
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doi:10.1146/annurev-matsci-090319-010954
A Tale of Seemingly “Identical” Silicon Quantum Dot Families: Structural Insight into Silicon Quantum Dot Photoluminescence
Alyxandra N. Thiessen, Lijuan Zhang, Anton O. Oliynyk, Haoyang Yu, Kevin M. O’Connor, Alkiviathes Meldrum, Jonathan G. C. Veinot
Chemistry of Materials
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29 Jun 2020
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doi:10.1021/acs.chemmater.0c00650
Tailorable Indirect to Direct Band-Gap Double Perovskites with Bright White-Light Emission: Decoding Chemical Structure Using Solid-State NMR.
Abhoy Karmakar, Guy M Bernard, Alkiviathes Meldrum, Anton O Oliynyk, Vladimir K Michaelis
Journal of the American Chemical Society
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04 Jun 2020
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pmid:32426971
Machine Learning for Materials Scientists: An Introductory Guide toward Best Practices
Anthony Yu-Tung Wang, Ryan J. Murdock, Steven K. Kauwe, Anton O. Oliynyk, Aleksander Gurlo, Jakoah Brgoch, Kristin A. Persson, Taylor D. Sparks
Chemistry of Materials
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19 May 2020
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doi:10.1021/acs.chemmater.0c01907
Dehydrocoupling - an alternative approach to functionalizing germanium nanoparticle surfaces.
Md Asjad Hossain, Morteza Javadi, Haoyang Yu, Alyxandra N Thiessen, Nduka Ikpo, Anton O Oliynyk, Jonathan G C Veinot
Nanoscale
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19 Mar 2020
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pmid:32051995
A Tale of Seemingly “Identical” Silicon Quantum Dot Families: Structural Insight into Silicon Quantum Dot Photoluminescenc
Alyxandra Thiessen, Lijuan Zhang, Anton Oliynyk, Haoyang Yu, Kevin O’Connor, Alkiviathes Meldrum, Jonathan G.C. Veinot
[no publisher info]
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01 Jan 2020
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ppr:PPR113355
Machine Learning for Materials Scientists: An Introductory Guide Towards Best Practice
Anthony Wang, Ryan Murdock, Steven Kauwe, Anton Oliynyk, Aleksander Gurlo, Jakoah Brgoch, Kristin Persson, Taylor Sparks
[no publisher info]
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01 Jan 2020
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ppr:PPR159189
Finding the Next Superhard Material through Ensemble Learnin
Ziyan Zhang, Aria Mansouri Tehrani, Anton Oliynyk, Blake Day, Jakoah Brgoch
[no publisher info]
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01 Jan 2020
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ppr:PPR187651
2019
Virtual Issue on Machine-Learning Discoveries in Materials Science
Anton O. Oliynyk, Jillian M. Buriak
Chemistry of Materials
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22 Oct 2019
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doi:10.1021/acs.chemmater.9b03854
Quaternary rare-earth sulfides RE3M0.5M′S7 (M = Zn, Cd; M′ = Si, Ge)
Yuqiao Zhou, Abishek K. Iyer, Anton O. Oliynyk, Manon Heyberger, Yixuan Lin, Yu Qiu, Arthur Mar
Journal of Solid State Chemistry
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01 Oct 2019
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doi:10.1016/j.jssc.2019.120914
Alkaline Earth Metal-Organic Frameworks with Tailorable Ion Release: A Path for Supporting Biomineralization.
Maria A Matlinska, Michelle Ha, Bryden Hughton, Anton O Oliynyk, Abishek K Iyer, …, Gareth Lambkin, Mason C Lawrence, Michael J Katz, Arthur Mar, Vladimir K Michaelis
ACS applied materials & interfaces
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27 Aug 2019
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pmid:31414791
Atomic Substitution to Balance Hardness, Ductility, and Sustainability in Molybdenum Tungsten Borocarbide
Aria Mansouri Tehrani, Anton O. Oliynyk, Zeshan Rizvi, Sogol Lotfi, Marcus Parry, Taylor D. Sparks, Jakoah Brgoch
Chemistry of Materials
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09 Aug 2019
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doi:10.1021/acs.chemmater.9b02596
Single-Crystal Automated Refinement (SCAR): A Data-Driven Method for Determining Inorganic Structures.
Gayatri Viswanathan, Anton O Oliynyk, Erin Antono, Julia Ling, Bryce Meredig, Jakoah Brgoch
Inorganic chemistry
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03 Jul 2019
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pmid:31267739
Solving the Coloring Problem in Half-Heusler Structures: Machine-Learning Predictions and Experimental Validation.
Alexander S Gzyl, Anton O Oliynyk, Lawrence A Adutwum, Arthur Mar
Inorganic chemistry
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25 Jun 2019
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pmid:31247819
Synthesis, structure, and properties of rare-earth germanium sulfide iodides RE3Ge2S8I (RE = La, Ce, Pr)
Dundappa Mumbaraddi, Abishek K. Iyer, Ebru Üzer, Vidyanshu Mishra, Anton O. Oliynyk, Tom Nilges, Arthur Mar
Journal of Solid State Chemistry
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01 Jun 2019
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doi:10.1016/j.jssc.2019.03.034
Production of Atmospheric Organosulfates via Mineral-Mediated Photochemistry
Mario Schmidt, Shawn M. Jansen van Beek, Maya Abou-Ghanem, Anton O. Oliynyk, Andrew J. Locock, Sarah A. Styler
ACS Earth and Space Chemistry
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26 Feb 2019
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doi:10.1021/acsearthspacechem.8b00178
Silicon Nanoparticles: Are They Crystalline from the Core to the Surface?
Alyxandra N. Thiessen, Michelle Ha, Riley W. Hooper, Haoyang Yu, Anton O. Oliynyk, Jonathan G. C. Veinot, Vladimir K. Michaelis
Chemistry of Materials
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14 Jan 2019
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doi:10.1021/acs.chemmater.8b03074
Lattice strain and texture analysis of superhard Mo0.9W1.1BC and ReWC0.8via diamond anvil cell deformation
Marcus Parry, Samantha Couper, Aria Mansouri Tehrani, Anton O. Oliynyk, Jakoah Brgoch, Lowell Miyagi, Taylor D. Sparks
Journal of Materials Chemistry A
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01 Jan 2019
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doi:10.1039/c9ta06431a
Single Crystal Automated Refinement (SCAR): A Data-Driven Method for Solving Inorganic Structure
Gayatri Viswanathan, Anton Oliynyk, Erin Antono, Julia Ling, Bryce Meredig, Jakoah Brgoch
[no publisher info]
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01 Jan 2019
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ppr:PPR67309
Solving the Colouring Problem in Half-Heusler Structures: Machine-Learning Predictions and Experimental Validatio
Alexander Gzyl, Anton Oliynyk, Lawrence Adutwum, Arthur Mar
[no publisher info]
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01 Jan 2019
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ppr:PPR74557
2018
Enhancement in surface mobility and quantum transport of Bi
Kyu-Bum Han, Su Kong Chong, Anton O Oliynyk, Akira Nagaoka, Suzanne Petryk, Michael A Scarpulla, Vikram V Deshpande, Taylor D Sparks
Scientific reports
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23 Nov 2018
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pmid:30470769
Hexagonal Double Perovskite Cs2AgCrCl6
Yuqiao Zhou, Abdelrahman M. Askar, Jan‐Hendrik Pöhls, Abishek K. Iyer, Anton O. Oliynyk, Karthik Shankar, Arthur Mar
Zeitschrift für anorganische und allgemeine Chemie
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31 Oct 2018
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doi:10.1002/zaac.201800351
Not Just Par for the Course: 73 Quaternary Germanides RE
Dong Zhang, Anton O Oliynyk, Gabriel M Duarte, Abishek K Iyer, Leila Ghadbeigi, Steven K Kauwe, Taylor D Sparks, Arthur Mar
Inorganic chemistry
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26 Oct 2018
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pmid:30365327
Identifying an efficient, thermally robust inorganic phosphor host via machine learning.
Ya Zhuo, Aria Mansouri Tehrani, Anton O Oliynyk, Anna C Duke, Jakoah Brgoch
Nature communications
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22 Oct 2018
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pmid:30348949
Polyanionic Gold-Tin Bonding and Crystal Structure Preference in REAu
Sogol Lotfi, Anton O Oliynyk, Jakoah Brgoch
Inorganic chemistry
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17 Aug 2018
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pmid:30118218
Complex Crystal Chemistry of Yb6(CuGa)50 and Yb6(CuGa)51 Grown at Different Synthetic Conditions
Vidyanshu Mishra, Anton O. Oliynyk, Udumula Subbarao, Saurav Ch. Sarma, Dundappa Mumbaraddi, Soumyabrata Roy, Sebastian C. Peter
Crystal Growth & Design
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08 Aug 2018
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doi:10.1021/acs.cgd.8b00958
Machine Learning Directed Search for Ultraincompressible, Superhard Materials.
Aria Mansouri Tehrani, Anton O Oliynyk, Marcus Parry, Zeshan Rizvi, Samantha Couper, Feng Lin, Lowell Miyagi, Taylor D Sparks, Jakoah Brgoch
Journal of the American Chemical Society
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30 Jul 2018
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pmid:30010335
How To Optimize Materials and Devices via Design of Experiments and Machine Learning: Demonstration Using Organic Photovoltaics.
Bing Cao, Lawrence A Adutwum, Anton O Oliynyk, Erik J Luber, Brian C Olsen, Arthur Mar, Jillian M Buriak
ACS nano
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20 Jul 2018
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pmid:30027732
Searching for Missing Binary Equiatomic Phases: Complex Crystal Chemistry in the Hf-In System.
Anton O Oliynyk, Michael W Gaultois, Martin Hermus, Andrew J Morris, Arthur Mar, Jakoah Brgoch
Inorganic chemistry
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21 Jun 2018
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pmid:29926728
2017
Discovery of Intermetallic Compounds from Traditional to Machine-Learning Approaches.
Anton O Oliynyk, Arthur Mar
Accounts of chemical research
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15 Dec 2017
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pmid:29244479
Disentangling Structural Confusion through Machine Learning: Structure Prediction and Polymorphism of Equiatomic Ternary Phases ABC.
Anton O Oliynyk, Lawrence A Adutwum, Brent W Rudyk, Harshil Pisavadia, Sogol Lotfi, Viktor Hlukhyy, James J Harynuk, Arthur Mar, Jakoah Brgoch
Journal of the American Chemical Society
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28 Nov 2017
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pmid:29129069
2016
High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds
Anton O. Oliynyk, Erin Antono, Taylor D. Sparks, Leila Ghadbeigi, Michael W. Gaultois, Bryce Meredig, Arthur Mar
Chemistry of Materials
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04 Oct 2016
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doi:10.1021/acs.chemmater.6b02724
Classifying Crystal Structures of Binary Compounds AB through Cluster Resolution Feature Selection and Support Vector Machine Analysis
Anton O. Oliynyk, Lawrence A. Adutwum, James J. Harynuk, Arthur Mar
Chemistry of Materials
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02 Sep 2016
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doi:10.1021/acs.chemmater.6b02905
Gd12Co5.3Bi and Gd12Co5Bi, Crystalline Doppelgänger with Low Thermal Conductivities.
Anton O Oliynyk, Taylor D Sparks, Michael W Gaultois, Leila Ghadbeigi, Arthur Mar
Inorganic chemistry
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14 Jun 2016
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pmid:27299657
Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties
Michael W. Gaultois, Anton O. Oliynyk, Arthur Mar, Taylor D. Sparks, Gregory J. Mulholland, Bryce Meredig
APL Materials
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01 May 2016
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doi:10.1063/1.4952607
Interaction of tantalum, chromium, and phosphorus at 1070 K: Phase diagram and structural chemistry
Ya. Lomnytska, V. Babizhetskyy, A. Oliynyk, O. Toma, M. Dzevenko, A. Mar
Journal of Solid State Chemistry
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01 Mar 2016
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doi:10.1016/j.jssc.2015.12.010
Data mining our way to the next generation of thermoelectrics
Taylor D. Sparks, Michael W. Gaultois, Anton Oliynyk, Jakoah Brgoch, Bryce Meredig
Scripta Materialia
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01 Jan 2016
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doi:10.1016/j.scriptamat.2015.04.026
2015
The phase equilibria and crystal structure of the phases in the Hf–Ti–P system
Yaroslava Lomnytska, Mariya Dzevenko, Anton Oliynyk, Ivanna Kushnir, Oksana Toma
Journal of Alloys and Compounds
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01 Jun 2015
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doi:10.1016/j.jallcom.2015.01.253
Many metals make the cut: quaternary rare-earth germanides RE4M2InGe4 (M = Fe, Co, Ni, Ru, Rh, Ir) and RE4RhInGe4 derived from excision of slabs in RE2InGe2.
Anton O Oliynyk, Stanislav S Stoyko, Arthur Mar
Inorganic chemistry
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02 Mar 2015
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pmid:25731609
Investigation of phase equilibria in the quaternary Ce–Mn–In–Ge system and isothermal sections of the boundary ternary systems at 800 °C
Anton O. Oliynyk, Kadar Djama-Kayad, Arthur Mar
Journal of Alloys and Compounds
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01 Feb 2015
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doi:10.1016/j.jallcom.2014.10.170
2014
Ternary rare-earth manganese germanides RE3Mn2Ge3 (RE=Ce–Nd) and a possible oxygen-interstitial derivative Nd4Mn2Ge5O0.6
Anton O. Oliynyk, Kadar Djama-Kayad, Arthur Mar
Journal of Alloys and Compounds
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01 Jul 2014
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doi:10.1016/j.jallcom.2014.03.004
Rare-earth transition-metal gallium chalcogenides RE3MGaCh7 (M=Fe, Co, Ni; Ch=S, Se)
Brent W. Rudyk, Stanislav S. Stoyko, Anton O. Oliynyk, Arthur Mar
Journal of Solid State Chemistry
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01 Feb 2014
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doi:10.1016/j.jssc.2013.11.003
2013
Rare-earth manganese germanides RE2+MnGe2+ (RE=La, Ce) built from four-membered rings and stellae quadrangulae of Mn-centred tetrahedra
Anton O. Oliynyk, Arthur Mar
Journal of Solid State Chemistry
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01 Oct 2013
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doi:10.1016/j.jssc.2013.07.025
Quaternary germanides RE4Mn2InGe4 (RE = La-Nd, Sm, Gd-Tm, Lu).
Anton O Oliynyk, Stanislav S Stoyko, Arthur Mar
Inorganic chemistry
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01 Jul 2013
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pmid:23815707
The Ti-Fe-P system: phase equilibria and crystal structure of phases
Oksana Toma, Mariya Dzevenko, Anton Oliynyk, Yaroslava Lomnytska
Open Chemistry
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29 Jun 2013
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doi:10.2478/s11532-013-0282-8
Ternary rare-earth ruthenium and iridium germanides RE3M2Ge3 (RE=Y, Gd–Tm, Lu; M=Ru, Ir)
Anton O. Oliynyk, Stanislav S. Stoyko, Arthur Mar
Journal of Solid State Chemistry
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01 Jun 2013
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doi:10.1016/j.jssc.2013.03.050
Phase equilibria in the Mo-Fe-P system at 800 °C and structure of ternary phosphide (Mo(1-x)Fe(x))3P (0.10 ≤ x ≤ 0.15).
Anton O Oliynyk, Yaroslava F Lomnytska, Mariya V Dzevenko, Stanislav S Stoyko, Arthur Mar
Inorganic chemistry
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07 Jan 2013
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pmid:23294251
2012
New compounds and phase equilibria in the Zr–Ti–P system
A.O. Oliynyk, S.V. Oryshchyn, Ya.F. Lomnytska
Journal of Alloys and Compounds
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01 Dec 2012
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doi:10.1016/j.jallcom.2012.08.016