Dr Andrij Vasylenko

Research Associate Chemistry

Work email A.Vasylenko@liverpool.ac.uk
Personal Websitehttps://andrivasylenko.github.io

Publications

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2024

Statistically derived proxy potentials accelerate geometry optimization of crystal structures. (Journal article)

Antypov, D., Collins, C. M., Vasylenko, A., Gusev, V., Gaultois, M. W., Darling, G. R., . . . Rosseinsky, M. J. (2024). Statistically derived proxy potentials accelerate geometry optimization of crystal structures.. Chemphyschem : a European journal of chemical physics and physical chemistry, e202400254. doi:10.1002/cphc.202400254

DOI: 10.1002/cphc.202400254

Superionic lithium transport via multiple coordination environments defined by two-anion packing (Journal article)

Han, G., Vasylenko, A., Daniels, L. M., Collins, C. M., Corti, L., Chen, R., . . . Rosseinsky, M. J. (2024). Superionic lithium transport via multiple coordination environments defined by two-anion packing. Science, 383(6684), 739-745. doi:10.1126/science.adh5115

DOI: 10.1126/science.adh5115

Inferring energy-composition relationships with Bayesian optimization enhances exploration of inorganic materials. (Journal article)

Vasylenko, A., Asher, B. M., Collins, C. M., Gaultois, M. W., Darling, G. R., Dyer, M. S., & Rosseinsky, M. J. (2024). Inferring energy-composition relationships with Bayesian optimization enhances exploration of inorganic materials.. The Journal of chemical physics, 160(5), 054110. doi:10.1063/5.0180818

DOI: 10.1063/5.0180818

2023

Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties (Journal article)

Vasylenko, A., Antypov, D., Gusev, V. V., Gaultois, M. W., Dyer, M. S., & Rosseinsky, M. J. (2023). Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties. NPJ COMPUTATIONAL MATERIALS, 9(1). doi:10.1038/s41524-023-01072-x

DOI: 10.1038/s41524-023-01072-x

Unlocking ultrastrong high-temperature ceramics: Beyond Equimolar Compositions in High Entropy Nitrides (Preprint)

Statistically derived proxy potentials accelerate geometry optimisation of crystal structures (Preprint)

DOI: 10.26434/chemrxiv-2023-c0741

Inferring energy-composition relationships with Bayesian optimization enhances exploration of inorganic materials (Preprint)

2022

A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning (Journal article)

Hargreaves, C. J. J., Gaultois, M. W. W., Daniels, L. M. M., Watts, E. J. J., Kurlin, V. A. A., Moran, M., . . . Dyer, M. S. S. (2023). A database of experimentally measured lithium solid electrolyte conductivities evaluated with machine learning. NPJ COMPUTATIONAL MATERIALS, 9(1). doi:10.1038/s41524-022-00951-z

DOI: 10.1038/s41524-022-00951-z

High-entropy transition metal nitride thin films alloyed with Al Microstructure, phase composition and mechanical properties (Journal article)

Pshyk, A. V., Vasylenko, A., Bakhit, B., Hultman, L., Schweizer, P., Edwards, T. E. J., . . . Greczynski, G. (2022). High-entropy transition metal nitride thin films alloyed with Al Microstructure, phase composition and mechanical properties. MATERIALS & DESIGN, 219. doi:10.1016/j.matdes.2022.110798

DOI: 10.1016/j.matdes.2022.110798

До статистичного опису електродифузійних процесів електронної підсистеми напівобмеженого металу в узагальненій моделі “желе” (Journal article)

Костробій, П. П., Маркович, Б. М., Василенко, А. І., & Токарчук, М. В. (n.d.). До статистичного опису електродифузійних процесів електронної підсистеми напівобмеженого металу в узагальненій моделі “желе”. Ukrainian Journal of Physics, 56(2), 179. doi:10.15407/ujpe56.2.179

DOI: 10.15407/ujpe56.2.179

Element selection for functional materials discovery by integrated machine learning of atomic contributions to properties (Preprint)

DOI: 10.21203/rs.3.rs-1334648/v1

Element selection for functional materials discovery by integrated machine learning of elemental contributions to properties (Preprint)

DOI: 10.48550/arxiv.2202.01051

2021

Ordered Oxygen Vacancies in the Lithium-Rich Oxide Li4CuSbO5.5, a Triclinic Structure Type Derived from the Cubic Rocksalt Structure (Journal article)

Perez, A. J., Vasylenko, A., Surta, T. W., Niu, H., Daniels, L. M., Hardwick, L. J., . . . Rosseinsky, M. J. (2021). Ordered Oxygen Vacancies in the Lithium-Rich Oxide Li4CuSbO5.5, a Triclinic Structure Type Derived from the Cubic Rocksalt Structure. INORGANIC CHEMISTRY, 60(24), 19022-19034. doi:10.1021/acs.inorgchem.1c02882

DOI: 10.1021/acs.inorgchem.1c02882

Li4.3AlS3.3Cl0.7: A Sulfide-Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity (Journal article)

Gamon, J., Dyer, M. S., Duff, B. B., Vasylenko, A., Daniels, L. M., Zanella, M., . . . Rosseinsky, M. J. (2021). Li4.3AlS3.3Cl0.7: A Sulfide-Chloride Lithium Ion Conductor with Highly Disordered Structure and Increased Conductivity. CHEMISTRY OF MATERIALS, 33(22), 8733-8744. doi:10.1021/acs.chemmater.1c02751

DOI: 10.1021/acs.chemmater.1c02751

Extended Condensed Ultraphosphate Frameworks with Monovalent Ions Combine Lithium Mobility with High Computed Electrochemical Stability (Journal article)

Han, G., Vasylenko, A., Neale, A. R., Duff, B. B., Chen, R., Dyer, M. S., . . . Rosseinsky, M. J. (2021). Extended Condensed Ultraphosphate Frameworks with Monovalent Ions Combine Lithium Mobility with High Computed Electrochemical Stability. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 143(43), 18216-18232. doi:10.1021/jacs.1c07874

DOI: 10.1021/jacs.1c07874

Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry (Journal article)

Vasylenko, A., Gamon, J., Duff, B. B., Gusev, V. V., Daniels, L. M., Zanella, M., . . . Rosseinsky, M. J. (2021). Element selection for crystalline inorganic solid discovery guided by unsupervised machine learning of experimentally explored chemistry. NATURE COMMUNICATIONS, 12(1). doi:10.1038/s41467-021-25343-7

DOI: 10.1038/s41467-021-25343-7

Linear and Helical Cesium Iodide Atomic Chains in Ultranarrow Single-Walled Carbon Nanotubes: Impact on Optical Properties (Journal article)

Kashtiban, R. J., Burdanova, M. G., Vasylenko, A., Wynn, J., Medeiros, P. V. C., Ramasse, Q., . . . Sloan, J. (2021). Linear and Helical Cesium Iodide Atomic Chains in Ultranarrow Single-Walled Carbon Nanotubes: Impact on Optical Properties. ACS NANO, 15(8), 13389-13398. doi:10.1021/acsnano.1c03705

DOI: 10.1021/acsnano.1c03705

2018

Electronic Structure Control of Sub-nanometer 1D SnTe via Nanostructuring within Single-Walled Carbon Nanotubes (Journal article)

Vasylenko, A., Marks, S., Wynn, J. M., Medeiros, P. V. C., Ramasse, Q. M., Morris, A. J., . . . Quigley, D. (2018). Electronic Structure Control of Sub-nanometer 1D SnTe via Nanostructuring within Single-Walled Carbon Nanotubes. ACS NANO, 12(6), 6023-6031. doi:10.1021/acsnano.8b02261

DOI: 10.1021/acsnano.8b02261

2017

Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches (Journal article)

Wynn, J. M., Medeiros, P. V. C., Vasylenko, A., Sloan, J., Quigley, D., & Morris, A. J. (2017). Phase diagram of germanium telluride encapsulated in carbon nanotubes from first-principles searches. PHYSICAL REVIEW MATERIALS, 1(7). doi:10.1103/PhysRevMaterials.1.073001

DOI: 10.1103/PhysRevMaterials.1.073001

Tailoring of the electronic properties of ZnO-polyacrylonitrile nanofibers: Experiment and theory (Journal article)

Iatsunskyi, I., Vasylenko, A., Viter, R., Kempinski, M., Nowaczyk, G., Jurga, S., & Bechelany, M. (2017). Tailoring of the electronic properties of ZnO-polyacrylonitrile nanofibers: Experiment and theory. APPLIED SURFACE SCIENCE, 411, 494-501. doi:10.1016/j.apsusc.2017.03.111

DOI: 10.1016/j.apsusc.2017.03.111

Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated Inside Ultranarrow, Single-Walled Carbon Nanotubes (Journal article)

Medeiros, P. V. C., Marks, S., Wynn, J. M., Vasylenko, A., Ramasse, Q. M., Quigley, D., . . . Morris, A. J. (2017). Single-Atom Scale Structural Selectivity in Te Nanowires Encapsulated Inside Ultranarrow, Single-Walled Carbon Nanotubes. ACS NANO, 11(6), 6178-6185. doi:10.1021/acsnano.7b02225

DOI: 10.1021/acsnano.7b02225

2016

Encapsulated nanowires: Boosting electronic transport in carbon nanotubes (Journal article)

Vasylenko, A., Wynn, J., Medeiros, P. V. C., Morris, A. J., Sloan, J., & Quigley, D. (2017). Encapsulated nanowires: Boosting electronic transport in carbon nanotubes. PHYSICAL REVIEW B, 95(12). doi:10.1103/PhysRevB.95.121408

DOI: 10.1103/PhysRevB.95.121408

2015

Effect of a Vacancy in Single-Walled Carbon Nanotubes on He and NO Adsorption (Journal article)

Vasylenko, A. I., Tokarchuk, M. V., & Jurga, S. (2015). Effect of a Vacancy in Single-Walled Carbon Nanotubes on He and NO Adsorption. JOURNAL OF PHYSICAL CHEMISTRY C, 119(9), 5113-5116. doi:10.1021/jp511532j

DOI: 10.1021/jp511532j

2014

Nonequilibrium transport equations and ab initio study of adsorption processes on carbon nanotubes (Journal article)

Vasylenko, A. I., Tokarchuk, M. V., & Jurga, S. (2014). Nonequilibrium transport equations and ab initio study of adsorption processes on carbon nanotubes. Retrieved from http://dx.doi.org/10.13140/2.1.5175.1369

Experimental and theoretical studies on the mechanism for chemical oxidation of multiwalled carbon nanotubes (Journal article)

Maciejewska, B. M., Jasiurkowska-Delaporte, M., Vasylenko, A. I., Koziol, K. K., & Jurga, S. (2014). Experimental and theoretical studies on the mechanism for chemical oxidation of multiwalled carbon nanotubes. RSC ADVANCES, 4(55), 28826-28831. doi:10.1039/c4ra03881a

DOI: 10.1039/c4ra03881a

2012

Statistical description of hydrodynamic processes in ionic melts while taking into account polarization effects. (Journal article)

Markiv, B., Vasylenko, A., & Tokarchuk, M. (2012). Statistical description of hydrodynamic processes in ionic melts while taking into account polarization effects.. The Journal of chemical physics, 136(23), 234502. doi:10.1063/1.4729252

DOI: 10.1063/1.4729252

Viscoelastic description of electron subsystem of a semi-bounded metal within generalized "jellium" model (Journal article)

Kostrobij, P. P., Markovych, B. M., Vasylenko, A. I., & Tokarchuk, M. V. (2012). Viscoelastic description of electron subsystem of a semi-bounded metal within generalized "jellium" model. 2011, 14(4), 1-16. Retrieved from http://dx.doi.org/10.5488/CMP.14.43001

2011

Statistical description of electrodiffusion processes in the electron subsystem of a semibounded metal within the generalized jellium model (Journal article)

Kostrobij, P. P., Markovych, B. M., Vasylenko, A. I., & Tokarchuk, M. V. (2011). Statistical description of electrodiffusion processes in the electron subsystem of a semibounded metal within the generalized jellium model. Ukrainian Journal of Physics, 54(1), 207-215. Retrieved from http://arxiv.org/abs/1103.2678v1

Statistical description of electrodiffusion processes in the electron subsystem of a semibounded metal within the generalized "jellium" model (Journal article)

Kostrobij, P. P., Markovych, B. M., Vasylenko, A. I., & Tokarchuk, M. V. (2011). Statistical description of electrodiffusion processes in the electron subsystem of a semibounded metal within the generalized "jellium" model. Ukrainian Journal of Physics, 56(2), 179-191.

2006

Nonequilibrium statistical Zubarev's operator and Green's functions for an inhomogeneous electron gas (Journal article)

Kostrobii., Markovych., Vasylenko., Tokarchuk., & Rudavskii. (2006). Nonequilibrium statistical Zubarev's operator and Green's functions for an inhomogeneous electron gas. Condensed Matter Physics, 9(3), 519. doi:10.5488/cmp.9.3.519

DOI: 10.5488/cmp.9.3.519