PG
Pavlo Golub
cond-mat.mtrl-sciphysics.chem-phmetavalent bondingcond-mat.softmaterial designmaterial mapsmaterials designphysics.comp-phquantum chemical bonding descriptorsantidot engineering
On Valency
published · living versionsW_d4456jd3·v1 · currentpublished
Preprints & journals
28 papers in the corpus · 2016–2026Fast and Accurate Excitation Energies from Density Matrix Renormalization Group Calculations Improved by Machine Learning2609.12616v1 · Pavlo Golub, Libor Veis2026 · 0 citationsarXivon Valency
The effect of side chain length on the mesomorphic properties of ferroelectric nematogens2607.25087v1 · Natalia Podoliak, Martin Cigl, Pavlo Golub et al.2026 · 0 citationsarXiv
The effect of fluorine or chlorine substitution on mesomorphic properties of ferroelectric nematic liquid crystals2603.05096v1 · Martin Cigl, Natalia Podoliak, Dalibor Repcek et al.2026 · 0 citationsarXiv
Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction.40527287 · Hapka, Michał, Tucholska, Aleksandra, Modrzejewski, Marcin et al.2025 · 1 citationThe journal of physical chemistry letters. 2025;16(25):6489-6499
Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning.40126916 · Golub, Pavlo, Yang, Chao, Vlček, Vojtěch et al.2025 · 1 citationThe journal of physical chemistry letters. 2025;16(13):3295-3301
Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory2502.05411v2 · Sergei Manzhos, Johann Luder, Pavlo Golub et al.2025 · 4 citationsMach. Learn.: Sci. Technol. 6 (2025 ) 035002
Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe-2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2-,3-,4-, [Fe2S2(SCys)4]2-, [Fe2S2(S-p-tol)4]2-, and [Fe2S2(S-o-xyl)4]2- Complexes.39561296 · Tzeli, Demeter, Golub, Pavlo, Brabec, Jiri et al.2024 · 14 citationsJournal of chemical theory and computation. 2024;20(23):10406-10423
Metavalent or Hypervalent Bonding: Is There a Chance for Reconciliation?38059800 · Wuttig, Matthias, Schön, Carl-Friedrich, Kim, Dasol et al.2024 · 50 citationsAdvanced science (Weinheim, Baden-Wurttemberg, Germany). 2024;11(6):e2308578
Role of Spin Polarization and Dynamic Correlation in Singlet-Triplet Gap Inversion of Heptazine Derivatives.37864544 · Drwal, Daria, Matousek, Mikulas, Golub, Pavlo et al.2023 · 49 citationsJournal of chemical theory and computation. 2023;19(21):7606-7616
The role of spin polarization and dynamic correlation in singlet-triplet gap inversion of heptazine derivatives2307.09075v1 · Daria Drwal, Mikulas Matousek, Pavlo Golub et al.2023 · 1 citationarXiv
Revisiting the Nature of Chemical Bonding in Chalcogenides to Explain and Design their Properties.36456187 · Wuttig, Matthias, Schön, Carl-Friedrich, Lötfering, Jakob et al.2023 · 160 citationsAdvanced materials (Deerfield Beach, Fla.). 2023;35(20):e2208485
Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems.34570505 · Golub, Pavlo, Antalik, Andrej, Veis, Libor et al.2021 · 37 citationsJournal of chemical theory and computation. 2021;17(10):6053-6072
SC1MC-2022: A database of transition metal complexes for training ML models to predict one-site entropies and mutual information2101.06090v2 · Pavlo Golub, Pavel Beran, Andrej Antalik et al.2021 · 1 citationarXiv
On-Surface Synthesis and Characterization of [7]Triangulene Quantum Ring.33305570 · Su, Jie, Fan, Wei, Mutombo, Pingo et al.2021 · 103 citationsNano letters. 2021;21(1):861-867
Halide perovskites: third generation photovoltaic materials empowered by metavalent bonding2012.03794v1 · Matthias Wuttig, Carl-Friedrich Schoen, Mathias Schumacher et al.2020 · 5 citationsarXiv
Automatic selection of active spaces for strongly correlated systems using machine learning algorithms2011.14715v1 · Pavlo Golub, Andrej Antalik, Libor Veis et al.2020 · 3 citationsarXiv
Discovering electron transfer driven changes in chemical bonding in lead chalcogenides (PbX, where X = Te, Se, S, O)2008.10214v1 · S. Maier, S. Steinberg, Y. Cheng et al.2020 · 85 citationsarXiv
Data-driven kinetic energy density fitting for orbital-free DFT: Linear vs Gaussian process regression.32828090 · Manzhos, Sergei, Golub, Pavlo2020 · 43 citationsThe Journal of chemical physics. 2020;153(7):074104
Reply to the 'Comment on "Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts"' by G. Frenking and S. Pan, Phys. Chem. Chem. Phys., 2019, 22, DOI: 10.1039/C9CP05951B.32077872 · Koch, Daniel, Chen, Yingqian, Golub, Pavlo et al.2025 · 6 citationsPhysical chemistry chemical physics : PCCP. 2020;22(9):5380-5382
Revisiting π backbonding: the influence of d orbitals on metal-CO bonds and ligand red shifts.31515551 · Koch, Daniel, Chen, Yingqian, Golub, Pavlo et al.2019 · 39 citationsPhysical chemistry chemical physics : PCCP. 2019;21(37):20814-20821
Understanding the Structure and Properties of Sesqui-Chalcogenides (i.e., V2 VI3 or Pn2 Ch3 (Pn = Pnictogen, Ch = Chalcogen) Compounds) from a Bonding Perspective.31489721 · Cheng, Yudong, Cojocaru-Mirédin, Oana, Keutgen, Jens et al.2019 · 160 citationsAdvanced materials (Deerfield Beach, Fla.). 2019;31(43):e1904316
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning.30525136 · Golub, Pavlo, Manzhos, Sergei2018 · 72 citationsPhysical chemistry chemical physics : PCCP. 2018;21(1):378-395
A Quantum-Mechanical Map for Bonding and Properties in Solids.30474156 · Raty, Jean-Yves, Schumacher, Mathias, Golub, Pavlo et al.2019 · 306 citationsAdvanced materials (Deerfield Beach, Fla.). 2019;31(3):e1806280
Chemically driven surface effects in polar intermetallic topological insulators A3Bi.30303503 · Rusinov, I P, Golub, P, Sklyadneva, I Yu et al.2018 · 5 citationsPhysical chemistry chemical physics : PCCP. 2018;20(41):26372-26385
Stability of charges in titanium compounds and charge transfer to oxygen in titanium dioxide1807.00115v1 · Daniel Koch, Pavlo Golub, Sergei Manzhos2018 · 17 citationsarXiv
Synthesis of a Cu-Filled Rh17S15 Framework: Microwave Polyol Process Versus High-Temperature Route.28901753 · Roslova, Maria, Golub, Pavlo, Opherden, Lars et al.2018 · 3 citationsInorganic chemistry. 2017;56(19):11513-11523
Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures1704.07227v1 · Florian Pielnhofer, Tatiana V. Menshchikova, Igor P. Rusinov et al.2017 · 31 citationsarXiv
Domain overlap matrices from plane-wave-based methods of electronic structure calculation.27782480 · Golub, Pavlo, Baranov, Alexey I2017 · 28 citationsThe Journal of chemical physics. 2016;145(15):154107
Career total: 51 works. 28 are in this corpus.
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