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Author Organization: Fritz Haber Institute of the Max Planck Society

1 to 10 of 26 Results

Balsac download package Sep 25, 2024 Hermann, Klaus E., 2022, "Balsac download package", https://doi.org/10.17617/3.ZWC68D, Edmond, V77 PC-based software to construct lattice sections and clusters, nanoparticles, and molecules with extended graphical display and analysis options
Balsac Gallery Aug 26, 2024 Hermann, Klaus, 2022, "Balsac Gallery", https://doi.org/10.17617/3.FFFODN, Edmond, V15 Database of many figures showing substrate, surface, molecule, etc. structures produced with the Balsac software. The illustrations are taken from past and ongoing research. They are meant for information and stimulation.
Near-complete chiral selection in rotational quantum states Jul 26, 2024 Lee, JuHyeon; Abdiha, Elahe; Sartakov, Boris; Meijer, Gerard; Eibenberger-Arias, Sandra, 2024, "Near-complete chiral selection in rotational quantum states", https://doi.org/10.17617/3.C08CCR, Edmond, V1 Raw data for the study "Near-complete chiral selection in rotational quantum states" Abstract: Controlling the internal quantum states of chiral molecules for a selected enantiomer has a wide range of fundamental applications from collision and reaction studies, quantum informati...
oSSD download package Mar 15, 2024 Hermann, Klaus, 2022, "oSSD download package", https://doi.org/10.17617/3.STDUDV, Edmond, V8
Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics Dec 1, 2023 Nicolas G. Hörmann, 2023, "Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics", https://doi.org/10.17617/3.6W6BGK, Edmond, V1 Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18)
Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance" Aug 24, 2023 Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1 A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file
DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules Jun 27, 2023 Lai, King Chun; Matera, Sebastian; Scheurer, Christoph; Reuter, Karsten, 2023, "DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules", https://doi.org/10.17617/3.U7VKBM, Edmond, V1 This data set contains implementation code and examples for the methodology described in the research article with the title "A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules". The article is accepted by The Journal of Chemical Phys...
Dataset and input files: Cavity Formation at Metal-Water Interfaces Apr 17, 2023 Eggert, Thorben; Hörmann, Nicolas Georg; Reuter, Karsten, 2023, "Dataset and input files: Cavity Formation at Metal-Water Interfaces", https://doi.org/10.17617/3.WERJXN, Edmond, V1
Structures of Li-GICs for the calculation of SOC-dependent dielectric constant Jan 5, 2023 Panosetti, Chiara, 2023, "Structures of Li-GICs for the calculation of SOC-dependent dielectric constant", https://doi.org/10.17617/3.NYLEGV, Edmond, V1
Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO Dec 31, 2022 Panosetti, Chiara, 2022, "Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO", https://doi.org/10.17617/3.CRSJQV, Edmond, V1 Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO. Ru and RuO datasets are divided into generations, used for the iterative convergence of the GAP. DFTB parameters were obtained using the last training set for each system.

Balsac download package

Sep 25, 2024

Hermann, Klaus E., 2022, "Balsac download package", https://doi.org/10.17617/3.ZWC68D, Edmond, V77

PC-based software to construct lattice sections and clusters, nanoparticles, and molecules with extended graphical display and analysis options

Balsac Gallery

Aug 26, 2024

Hermann, Klaus, 2022, "Balsac Gallery", https://doi.org/10.17617/3.FFFODN, Edmond, V15

Database of many figures showing substrate, surface, molecule, etc. structures produced with the Balsac software. The illustrations are taken from past and ongoing research. They are meant for information and stimulation.

Near-complete chiral selection in rotational quantum states

Jul 26, 2024

Lee, JuHyeon; Abdiha, Elahe; Sartakov, Boris; Meijer, Gerard; Eibenberger-Arias, Sandra, 2024, "Near-complete chiral selection in rotational quantum states", https://doi.org/10.17617/3.C08CCR, Edmond, V1

Raw data for the study "Near-complete chiral selection in rotational quantum states" Abstract: Controlling the internal quantum states of chiral molecules for a selected enantiomer has a wide range of fundamental applications from collision and reaction studies, quantum informati...

oSSD download package

Mar 15, 2024

Hermann, Klaus, 2022, "oSSD download package", https://doi.org/10.17617/3.STDUDV, Edmond, V8

Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics

Dec 1, 2023

Nicolas G. Hörmann, 2023, "Supporting Data and Code to illustrate Finite Size Scaling of Constant Charge Energetics", https://doi.org/10.17617/3.6W6BGK, Edmond, V1

Contains data and code to plot the finite size scaling of the energy difference of a desorbed and an adsorbed proton in constant charge density functional theory calculations. requires ase > 3.22.1 (tested with ase 3.22.1, pandas 2.1.3, python 3.9.18)

Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"

Aug 24, 2023

Matera, Sebastian, 2023, "Supplementary material for "Efficient global sensitivity analysis of kinetic Monte Carlo simulations using Cramérs von Mises distance"", https://doi.org/10.17617/3.EPRBFA, Edmond, V1

A complementary simple toy problem and sample code and datasets of 1p-kMC simulation results used for the manuscript. For details see the README.me file

DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules

Jun 27, 2023

Lai, King Chun; Matera, Sebastian; Scheurer, Christoph; Reuter, Karsten, 2023, "DECAF — A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules", https://doi.org/10.17617/3.U7VKBM, Edmond, V1

This data set contains implementation code and examples for the methodology described in the research article with the title "A Fuzzy Classification Framework to Identify Equivalent Atoms in Complex Materials and Molecules". The article is accepted by The Journal of Chemical Phys...

Dataset and input files: Cavity Formation at Metal-Water Interfaces

Apr 17, 2023

Eggert, Thorben; Hörmann, Nicolas Georg; Reuter, Karsten, 2023, "Dataset and input files: Cavity Formation at Metal-Water Interfaces", https://doi.org/10.17617/3.WERJXN, Edmond, V1

Structures of Li-GICs for the calculation of SOC-dependent dielectric constant

Jan 5, 2023

Panosetti, Chiara, 2023, "Structures of Li-GICs for the calculation of SOC-dependent dielectric constant", https://doi.org/10.17617/3.NYLEGV, Edmond, V1

Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO

Dec 31, 2022

Panosetti, Chiara, 2022, "Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO", https://doi.org/10.17617/3.CRSJQV, Edmond, V1

Dataset for GAP and GPrep training for Ru and RuO; dftb parameters for Ru and RuO. Ru and RuO datasets are divided into generations, used for the iterative convergence of the GAP. DFTB parameters were obtained using the last training set for each system.

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