Roman A. Eremin

Presidential Executive Office — Russia

Materials Science · Physical Sciences

12h-index603citations41works3.62yr avg
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Research Topics

Machine Learning in Materials Science(16), X-ray Diffraction in Crystallography(15), Advancements in Battery Materials(7), Advanced Battery Materials and Technologies(5), Quasicrystal Structures and Properties(4)

Publications41 total

First-principles data-driven approach for assessment of stability of Tc-C systems
Acta Materialia·2025· 1 cited
Discovery of chemically modified higher tungsten boride by means of hybrid GNN/DFT approach
npj Computational Materials·2025· 3 citedOpen Access
Benchmarking machine learning models for predicting lithium ion migration
npj Computational Materials·2025· 12 citedOpen Access
Impact of crystal structure symmetry in training datasets on GNN-based energy assessments for chemically disordered CsPbI3
Scientific Reports·2025· 2 citedOpen Access
On the Robustness of Machine Learning Models in Predicting Thermodynamic Properties: a Case of Searching for New Quasicrystal Approximants
arXiv (Cornell University)·2024· 1 citedOpen Access
Doping position estimation for FeRh-based alloys
Scientific Reports·2024· 6 citedOpen Access
Doping Position Estimation for FeRh-based alloys
2024Open Access
Graph neural networks for predicting structural stability of Cd- and Zn-doped <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si5.svg" display="inline" id="d1e465"><mml:mi>γ</mml:mi></mml:math>-CsPbI3
Computational Materials Science·2023· 6 cited
Boosting heterogeneous catalyst discovery by structurally constrained deep learning models
Materials Today Chemistry·2023· 12 citedOpen Access
Boosting Heterogeneous Catalyst Discovery by Structurally Constrained Deep Learning Models
arXiv (Cornell University)·2022Open Access
Hybrid DFT/Data-Driven Approach for Searching for New Quasicrystal Approximants in Sc-X (X = Rh, Pd, Ir, Pt) Systems
Crystal Growth & Design·2022· 10 cited
From Simple to Complex: Design of Inorganic Crystal Structures with a Topologically Extended Zintl–Klemm Concept
The Journal of Physical Chemistry Letters·2020· 1 cited
CSD 1874073: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
CSD 1874074: Experimental Crystal Structure Determination
The Cambridge Structural Database·2020Open Access
New Quasicrystal Approximant in the Sc–Pd System: From Topological Data Mining to the Bench
Chemistry of Materials·2020· 16 citedOpen Access
Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides
Inorganic Chemistry Frontiers·2020· 22 citedOpen Access
The<i>CSD</i>and knowledge databases: from answers to questions
CrystEngComm·2020· 21 cited
Ionic Transport in Doped Solid Electrolytes by Means of DFT Modeling and ML Approaches: A Case Study of Ti-Doped KFeO<sub>2</sub>
The Journal of Physical Chemistry C·2019· 20 cited
Anisotropy of Elastic Properties of Metal–Organic Frameworks and the Breathing Phenomenon
The Journal of Physical Chemistry C·2019· 32 cited
The Aluminum-Ion Battery: A Sustainable and Seminal Concept?
Frontiers in Chemistry·2019· 240 citedOpen Access
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Frequent Co-authors

Pavel N. Zolotarev(11), М. В. Авдеев(9), Innokentiy S. Humonen(9), Semen Budennyy(8), Tilmann Leisegang(7), Vladislav A. Blatov(7), V. I. Petrenko(7), Andrey A. Golov(6), Kholmirzo Kholmurodov(6), Davide Μ. Proserpio(5), Pavlo Solokha(5), Nadezhda A. Nekrasova(4), Tatiana G. Akhmetshina(4), A. Saccone(4), Serena De Negri(4), Vladimir D. Lazarev(4), И.А. Бобриков(3), Albina Gurskaya(3), L. Rosta(3), Aliaksei V. Krautsou(3)