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Keyword Term: DFT

1 to 6 of 6 Results

DatasetLocal structure modification around Si atoms in Si-implanted monocrystalline β-Ga2O3 (100) under heated substrate conditions Apr 17, 2025 Demchenko, Iraida; Syryanyy, Yevgen; Shokri, Asiyeh; Melikhov, Yevgen; Domagala, Jaroslaw; Minikayev, Roman ; Derkachova, Anastasiya; Munnik, Frans; Kentsch, Ulrich; Zając, Marcin; Reck, André; Haufe, Nora; Galazka, Zbigniew, 2025, "Local structure modification around Si atoms in Si-implanted monocrystalline β-Ga2O3 (100) under heated substrate conditions", https://doi.org/10.18150/CYIRAU, RepOD, V1
DatasetData for publication "Platinum carbonyl Chini clusters as catalysts for photocatalytic H2 generation" Apr 15, 2025 - DataverseJerzy Haber Institute of Catalysis and Surface Chemistry Rutkowska-Zbik, Dorota, 2025, "Data for publication "Platinum carbonyl Chini clusters as catalysts for photocatalytic H2 generation"", https://doi.org/10.18150/B4PVCP, RepOD, V1
DatasetSupporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, V. Kumar, S. Śmiga, and I. Grabowski, DOI: 10.1021/acs.jpclett.4c01979 Oct 2, 2024 - DataversePhysical sciences Grabowski, Ireneusz; Szymon Śmiga; Vignesh Kumar, 2024, "Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, V. Kumar, S. Śmiga, and I. Grabowski, DOI: 10.1021/acs.jpclett.4c01979", https://doi.org/10.18150/V4XZSF, RepOD, V2
DatasetData for the article doi:https:10.1016/bs.aiq.2023.01.003 Mar 22, 2024 - DataversePhysical sciences Grabowski, Ireneusz; Szymon, Smiga; Vignesh Kumar; Adisti Singh, 2024, "Data for the article doi:https:10.1016/bs.aiq.2023.01.003", https://doi.org/10.18150/QTS88L, RepOD, V1
DatasetTheoretical investigation of iridium complex with AIE properties Feb 7, 2024 - DataverseChemical sciences Jaworska, Maria; Lodowski, Piotr, 2024, "Theoretical investigation of iridium complex with AIE properties", https://doi.org/10.18150/GN36VC, RepOD, V1
DatasetModelowanie właściwości fizykochemicznych amigdaliny Oct 18, 2021 Szczepaniak, Oskar, 2021, "Modelowanie właściwości fizykochemicznych amigdaliny", https://doi.org/10.18150/TYNBQT, RepOD, V1

Local structure modification around Si atoms in Si-implanted monocrystalline β-Ga2O3 (100) under heated substrate conditions

Apr 17, 2025

Demchenko, Iraida; Syryanyy, Yevgen; Shokri, Asiyeh; Melikhov, Yevgen; Domagala, Jaroslaw; Minikayev, Roman ; Derkachova, Anastasiya; Munnik, Frans; Kentsch, Ulrich; Zając, Marcin; Reck, André; Haufe, Nora; Galazka, Zbigniew, 2025, "Local structure modification around Si atoms in Si-implanted monocrystalline β-Ga2O3 (100) under heated substrate conditions", https://doi.org/10.18150/CYIRAU, RepOD, V1

Data for publication "Platinum carbonyl Chini clusters as catalysts for photocatalytic H2 generation"

Apr 15, 2025 - Jerzy Haber Institute of Catalysis and Surface Chemistry

Rutkowska-Zbik, Dorota, 2025, "Data for publication "Platinum carbonyl Chini clusters as catalysts for photocatalytic H2 generation"", https://doi.org/10.18150/B4PVCP, RepOD, V1

Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, V. Kumar, S. Śmiga, and I. Grabowski, DOI: 10.1021/acs.jpclett.4c01979

Oct 2, 2024 - Physical sciences

Grabowski, Ireneusz; Szymon Śmiga; Vignesh Kumar, 2024, "Supporting file with the individual values of the average relative errors for 155 hybrid functionals for the CCSD(T) benchmark set for the article A critical evaluation of the Hybrid KS DFT Functionals based on the KS exchange-correlation potentials, V. Kumar, S. Śmiga, and I. Grabowski, DOI: 10.1021/acs.jpclett.4c01979", https://doi.org/10.18150/V4XZSF, RepOD, V2

Data for the article doi:https:10.1016/bs.aiq.2023.01.003

Mar 22, 2024 - Physical sciences

Grabowski, Ireneusz; Szymon, Smiga; Vignesh Kumar; Adisti Singh, 2024, "Data for the article doi:https:10.1016/bs.aiq.2023.01.003", https://doi.org/10.18150/QTS88L, RepOD, V1

Theoretical investigation of iridium complex with AIE properties

Feb 7, 2024 - Chemical sciences

Jaworska, Maria; Lodowski, Piotr, 2024, "Theoretical investigation of iridium complex with AIE properties", https://doi.org/10.18150/GN36VC, RepOD, V1

Modelowanie właściwości fizykochemicznych amigdaliny

Oct 18, 2021

Szczepaniak, Oskar, 2021, "Modelowanie właściwości fizykochemicznych amigdaliny", https://doi.org/10.18150/TYNBQT, RepOD, V1

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