Pavlo Golub

Czech Academy of Sciences — Czech Republic

Materials Science · Physical Sciences

17h-index1.3kcitations59works1.52yr avg
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Research Topics

Machine Learning in Materials Science(11), Advanced Chemical Physics Studies(10), Solar and Space Plasma Dynamics(9), Chalcogenide Semiconductor Thin Films(8), Crystallography and molecular interactions(6)

Publications59 total

Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory
Machine Learning Science and Technology·2025· 1 citedOpen Access
Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction
The Journal of Physical Chemistry Letters·2025Open Access
Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
The Journal of Physical Chemistry Letters·2025Open Access
Induced re-entrant SmA phase in binary mixtures of lactic acid derivatives
Journal of Molecular Liquids·2025
Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
arXiv (Cornell University)·2024Open Access
Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe–2S] Systems: A Benchmark Study of the [Fe<sub>2</sub>S<sub>2</sub>(SCH<sub>3</sub>)<sub>4</sub>]<sup>2–,3–,4–</sup>, [Fe<sub>2</sub>S<sub>2</sub>(SCys)<sub>4</sub>]<sup>2–</sup>, [Fe<sub>2</sub>S<sub>2</sub>(S-<i>p</i>-tol)<sub>4</sub>]<sup>2–</sup>, and [Fe<sub>2</sub>S<sub>2</sub>(S-<i>o</i>-xyl)<sub>4</sub>]<sup>2–</sup> Complexes
Journal of Chemical Theory and Computation·2024· 8 citedOpen Access
Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?
Advanced Science·2023· 38 citedOpen Access
Role of Spin Polarization and Dynamic Correlation in Singlet–Triplet Gap Inversion of Heptazine Derivatives
Journal of Chemical Theory and Computation·2023· 47 citedOpen Access
The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivatives
arXiv (Cornell University)·2023· 1 citedOpen Access
Mutual information prediction for strongly correlated systems
Chemical Physics Letters·2023· 9 citedOpen Access
Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties
Advanced Materials·2022· 132 citedOpen Access
CSD 2086520: Experimental Crystal Structure Determination
The Cambridge Structural Database·2022Open Access
Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism
Advanced Functional Materials·2021· 99 citedOpen Access
Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems
Journal of Chemical Theory and Computation·2021· 30 citedOpen Access
The Mixed‐Valence C<i>atena</i>‐Heteropolycation (Bi<sub>2</sub>S<sub>2</sub>)<sup>+</sup>
Zeitschrift für anorganische und allgemeine Chemie·2021· 2 citedOpen Access
CSD 2036831: Experimental Crystal Structure Determination
The Cambridge Structural Database·2021Open Access
Heavy-Atom Antiferromagnet GdBiTe: An Interplay of Magnetism and Topology in a Symmetry-Protected Topological Semimetal
Chemistry of Materials·2021· 11 cited
SC1MC-2020: A database of transition metal complexes for training ML models to predict one-and two-site entropies
arXiv (Cornell University)·2021· 2 citedOpen Access
SC1MC-2022: A database of transition metal complexes for training ML models to predict one-site entropies and mutual information
arXiv (Cornell University)·2021· 1 citedOpen Access
On-Surface Synthesis and Characterization of [7]Triangulene Quantum Ring
Nano Letters·2020· 98 cited
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Frequent Co-authors

Jean‐Yves Raty(10), Matthias Wuttig(10), Mathias Schumacher(8), Jiří Brabec(8), Sergei Manzhos(8), Anna Isaeva(8), Carl‐Friedrich Schön(7), Libor Veis(7), V. Pogorelov(6), Michael Ruck(5), I. Doroshenko(5), Carlo Gatti(4), Yudong Cheng(4), Oana Cojocaru‐Mirédin(4), Daniel Koch(4), Andrej Antalík(4), A. I. Baranov(4), Tatiana V. Menshchikova(4), I. P. Rusinov(4), Е. В. Чулков(4)