Publications

Highlighted

Our research is special in the sense that we do exploratory synthesis, trying to learn about structure-property relationships of various compositions and crystal systems. Many of these properties are valuable, such as superconductivity, negative thermal expansion, thermoelectric conductivity, neutron absorption, etc. and therefore can afford various benefits to society.

Much 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 · 04 Nov 2024 · 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 · 11 Nov 2024 · doi:10.5281/zenodo.14086943

cifkit: A Python package for coordination geometry and atomic site analysis

Sangjoon Lee, Anton Oliynyk

Zenodo · 04 Nov 2024 · 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 · 29 Nov 2023 · 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 · 30 Jun 2023 · 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 · 30 Jan 2023 · 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) · 03 Jan 2023 · 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 · 01 Jan 2023 · 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 · 01 Jan 2023 · 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 · 12 May 2022 · doi:10.1021/acs.jchemed.2c00086

Trends in Bulk Compressibility of Mo_2–xW_xBC 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 · 08 Mar 2022 · 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 · 01 Dec 2021 · 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 · 21 Nov 2021 · 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) · 13 Oct 2021 · 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 · 01 Jul 2021 · 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.) · 04 Dec 2020 · 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 · 01 Dec 2020 · 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 · 15 Oct 2020 · 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 · 01 Sep 2020 · 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 · 01 Jul 2020 · 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 · 29 Jun 2020 · 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 · 04 Jun 2020 · 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 · 19 May 2020 · 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 · 19 Mar 2020 · 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] · 01 Jan 2020 · 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] · 01 Jan 2020 · ppr:PPR159189

Finding the Next Superhard Material through Ensemble Learnin

Ziyan Zhang, Aria Mansouri Tehrani, Anton Oliynyk, Blake Day, Jakoah Brgoch

[no publisher info] · 01 Jan 2020 · ppr:PPR187651

2019

Virtual Issue on Machine-Learning Discoveries in Materials Science

Anton O. Oliynyk, Jillian M. Buriak

Chemistry of Materials · 22 Oct 2019 · 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 · 01 Oct 2019 · 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 · 27 Aug 2019 · 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 · 09 Aug 2019 · 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 · 03 Jul 2019 · 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 · 25 Jun 2019 · 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 · 01 Jun 2019 · 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 · 26 Feb 2019 · 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 · 14 Jan 2019 · doi:10.1021/acs.chemmater.8b03074

Lattice strain and texture analysis of superhard Mo_0.9W_1.1BC and ReWC_0.8via 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 · 01 Jan 2019 · 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] · 01 Jan 2019 · 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] · 01 Jan 2019 · 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 · 23 Nov 2018 · 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 · 31 Oct 2018 · 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 · 26 Oct 2018 · 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 · 22 Oct 2018 · pmid:30348949

Polyanionic Gold-Tin Bonding and Crystal Structure Preference in REAu

Sogol Lotfi, Anton O Oliynyk, Jakoah Brgoch

Inorganic chemistry · 17 Aug 2018 · 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 · 08 Aug 2018 · 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 · 30 Jul 2018 · 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 · 20 Jul 2018 · 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 · 21 Jun 2018 · pmid:29926728

2017

Discovery of Intermetallic Compounds from Traditional to Machine-Learning Approaches.

Anton O Oliynyk, Arthur Mar

Accounts of chemical research · 15 Dec 2017 · 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 · 28 Nov 2017 · 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 · 04 Oct 2016 · 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 · 02 Sep 2016 · 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 · 14 Jun 2016 · 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 · 01 May 2016 · 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 · 01 Mar 2016 · 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 · 01 Jan 2016 · 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 · 01 Jun 2015 · 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 · 02 Mar 2015 · 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 · 01 Feb 2015 · 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 · 01 Jul 2014 · 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 · 01 Feb 2014 · 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 · 01 Oct 2013 · 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 · 01 Jul 2013 · pmid:23815707

The Ti-Fe-P system: phase equilibria and crystal structure of phases

Oksana Toma, Mariya Dzevenko, Anton Oliynyk, Yaroslava Lomnytska

Open Chemistry · 29 Jun 2013 · 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 · 01 Jun 2013 · 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 · 07 Jan 2013 · 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 · 01 Dec 2012 · doi:10.1016/j.jallcom.2012.08.016