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Subject: Chemistry

1 to 10 of 10 Results

DatasetData for the manuscript entitled 'The presence of substrate warrants oxygen access tunnels toward the catalytic site of lipoxygenases' Apr 14, 2025 Mikulska-Ruminska, Karolina, 2025, "Data for the manuscript entitled 'The presence of substrate warrants oxygen access tunnels toward the catalytic site of lipoxygenases'", https://doi.org/10.18150/2NNYOT, RepOD, V1
DatasetDecoding Binding Pathways of Ligands in Prolyl Oligopeptidase Mar 27, 2025 Walczewska-Szewc, Katarzyna, 2025, "Decoding Binding Pathways of Ligands in Prolyl Oligopeptidase", https://doi.org/10.18150/ZUISNK, RepOD, V1
DatasetTowards adiabatic-connection interpolation model with broader applicability Mar 25, 2025 Śmiga, Szymon; Constantin, Lucian A.; Della Sala Fabio, 2025, "Towards adiabatic-connection interpolation model with broader applicability", https://doi.org/10.18150/5CQ4JY, RepOD, V1
DatasetInvestigating substrate binding mechanism in prolyl oligopeptidase through molecular dynamics Jan 7, 2025 Walczewska-Szewc, Katarzyna, 2025, "Investigating substrate binding mechanism in prolyl oligopeptidase through molecular dynamics", https://doi.org/10.18150/UB8QMC, RepOD, V1
DatasetSingle-Molecule Fluorescence Probes Interactions between Photoactive Protein—Silver Nanowire Conjugate and Monolayer Graphene Dec 9, 2024 Mackowski, Sebastian, 2024, "Single-Molecule Fluorescence Probes Interactions between Photoactive Protein—Silver Nanowire Conjugate and Monolayer Graphene", https://doi.org/10.18150/LDDI0T, RepOD, V1
DatasetRemote Photocatalysis�The Photocatalytic Activity of TiO Excited Via Surface Plasmon Polariton Propagation in a Single Silver Nanowire Dec 7, 2024 Mackowski, Sebastian, 2024, "Remote Photocatalysis�The Photocatalytic Activity of TiO Excited Via Surface Plasmon Polariton Propagation in a Single Silver Nanowire", https://doi.org/10.18150/XNFEVU, RepOD, V1
DatasetSemilocal Meta-GGA Exchange-Correlation Approximation From Adiabatic Connection Formalism: Extent and Limitations Oct 7, 2024 Śmiga, Szymon; Jana, Subrata; Constantin, Lucian A.; Samal, Prasanjit, 2024, "Semilocal Meta-GGA Exchange-Correlation Approximation From Adiabatic Connection Formalism: Extent and Limitations", https://doi.org/10.18150/SJTLHJ, RepOD, V2
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 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 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
DatasetThe SOC-CASPT2 calculations of the Hg atom Jan 22, 2021 Gogyan, Anahit; Tecmer, Paweł; Zawada, Michał, 2021, "The SOC-CASPT2 calculations of the Hg atom", https://doi.org/10.18150/7OPCLD, RepOD, V1

Data for the manuscript entitled 'The presence of substrate warrants oxygen access tunnels toward the catalytic site of lipoxygenases'

Apr 14, 2025

Mikulska-Ruminska, Karolina, 2025, "Data for the manuscript entitled 'The presence of substrate warrants oxygen access tunnels toward the catalytic site of lipoxygenases'", https://doi.org/10.18150/2NNYOT, RepOD, V1

Decoding Binding Pathways of Ligands in Prolyl Oligopeptidase

Mar 27, 2025

Walczewska-Szewc, Katarzyna, 2025, "Decoding Binding Pathways of Ligands in Prolyl Oligopeptidase", https://doi.org/10.18150/ZUISNK, RepOD, V1

Towards adiabatic-connection interpolation model with broader applicability

Mar 25, 2025

Śmiga, Szymon; Constantin, Lucian A.; Della Sala Fabio, 2025, "Towards adiabatic-connection interpolation model with broader applicability", https://doi.org/10.18150/5CQ4JY, RepOD, V1

Investigating substrate binding mechanism in prolyl oligopeptidase through molecular dynamics

Jan 7, 2025

Walczewska-Szewc, Katarzyna, 2025, "Investigating substrate binding mechanism in prolyl oligopeptidase through molecular dynamics", https://doi.org/10.18150/UB8QMC, RepOD, V1

Single-Molecule Fluorescence Probes Interactions between Photoactive Protein—Silver Nanowire Conjugate and Monolayer Graphene

Dec 9, 2024

Mackowski, Sebastian, 2024, "Single-Molecule Fluorescence Probes Interactions between Photoactive Protein—Silver Nanowire Conjugate and Monolayer Graphene", https://doi.org/10.18150/LDDI0T, RepOD, V1

Remote Photocatalysis�The Photocatalytic Activity of TiO Excited Via Surface Plasmon Polariton Propagation in a Single Silver Nanowire

Dec 7, 2024

Mackowski, Sebastian, 2024, "Remote Photocatalysis�The Photocatalytic Activity of TiO Excited Via Surface Plasmon Polariton Propagation in a Single Silver Nanowire", https://doi.org/10.18150/XNFEVU, RepOD, V1

Semilocal Meta-GGA Exchange-Correlation Approximation From Adiabatic Connection Formalism: Extent and Limitations

Oct 7, 2024

Śmiga, Szymon; Jana, Subrata; Constantin, Lucian A.; Samal, Prasanjit, 2024, "Semilocal Meta-GGA Exchange-Correlation Approximation From Adiabatic Connection Formalism: Extent and Limitations", https://doi.org/10.18150/SJTLHJ, RepOD, V2

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

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

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

The SOC-CASPT2 calculations of the Hg atom

Jan 22, 2021

Gogyan, Anahit; Tecmer, Paweł; Zawada, Michał, 2021, "The SOC-CASPT2 calculations of the Hg atom", https://doi.org/10.18150/7OPCLD, RepOD, V1

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