cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2jlg9x
title: CCDC 2341439: Experimental Crystal Structure Determination

description: Related Article: Li-Long Dang, Jie Zheng, Ju-Zhong Zhang, Tian Chen, Yin-Hang Chai, Hong-Ru Fu, Francisco Aznarez, Shui-Ren Liu, Dong-Sheng Li, Lu-Fang Ma|2024|Angew.Chem.,Int.Ed.|63|e202406552|doi:10.1002/anie.202406552
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jlgby
title: CCDC 2341440: Experimental Crystal Structure Determination

description: Related Article: Li-Long Dang, Jie Zheng, Ju-Zhong Zhang, Tian Chen, Yin-Hang Chai, Hong-Ru Fu, Francisco Aznarez, Shui-Ren Liu, Dong-Sheng Li, Lu-Fang Ma|2024|Angew.Chem.,Int.Ed.|63|e202406552|doi:10.1002/anie.202406552
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-4172/16
title: ICL.sln
DOI: 10.18419/darus-4172/17
title: Capture8.JPG
DOI: 10.18419/darus-4172/18
title: ICLcartesianEnvironment.cs
DOI: 10.18419/darus-4172/19
title: ICL.Core.csproj
DOI: 10.18419/darus-4172/20
title: ICLslabCartesianEnvironment.cs
DOI: 10.5517/ccdc.csd.cc2jszfr
title: CCDC 2347705: Experimental Crystal Structure Determination

description: Related Article: Luca Mareen Denkler, Meghana Aladahall Shekar, Tak Shing Jason Ngan, Luke Wylie, Dinar Abdullin, Marianne Engeser, Gregor Schnakenburg, Tobias Hett, Frank Hendrik Pilz, Barbara Kirchner, Olav Schiemann, Patrycja Kielb, Ala Bunescu|2024|Angew.Chem.,Int.Ed.|63|e202403292|doi:10.1002/anie.202403292
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jszgs
title: CCDC 2347706: Experimental Crystal Structure Determination

description: Related Article: Luca Mareen Denkler, Meghana Aladahall Shekar, Tak Shing Jason Ngan, Luke Wylie, Dinar Abdullin, Marianne Engeser, Gregor Schnakenburg, Tobias Hett, Frank Hendrik Pilz, Barbara Kirchner, Olav Schiemann, Patrycja Kielb, Ala Bunescu|2024|Angew.Chem.,Int.Ed.|63|e202403292|doi:10.1002/anie.202403292
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-4172/21
title: .gitattributes
DOI: 10.5517/ccdc.csd.cc2jv3dx
title: CCDC 2348789: Experimental Crystal Structure Determination

description: Related Article: Hanieh Moradi, R. Govindarajan, Huy Gia Nguyen, Shubham Deolka, Hoan M. Dinh, Eugene Khaskin, Robert R. Fayzullin, Serhii Vasylevskyi, Julia R. Khusnutdinova|2024|Eur.J.Inorg.Chem.|27|e202400257|doi:10.1002/ejic.202400257
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-4172/22
title: GhcSolver.cs
DOI: 10.5517/ccdc.csd.cc2jv3fy
title: CCDC 2348790: Experimental Crystal Structure Determination

description: Related Article: Hanieh Moradi, R. Govindarajan, Huy Gia Nguyen, Shubham Deolka, Hoan M. Dinh, Eugene Khaskin, Robert R. Fayzullin, Serhii Vasylevskyi, Julia R. Khusnutdinova|2024|Eur.J.Inorg.Chem.|27|e202400257|doi:10.1002/ejic.202400257
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jv3gz
title: CCDC 2348791: Experimental Crystal Structure Determination

description: Related Article: Hanieh Moradi, R. Govindarajan, Huy Gia Nguyen, Shubham Deolka, Hoan M. Dinh, Eugene Khaskin, Robert R. Fayzullin, Serhii Vasylevskyi, Julia R. Khusnutdinova|2024|Eur.J.Inorg.Chem.|27|e202400257|doi:10.1002/ejic.202400257
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jv3h0
title: CCDC 2348792: Experimental Crystal Structure Determination

description: Related Article: Hanieh Moradi, R. Govindarajan, Huy Gia Nguyen, Shubham Deolka, Hoan M. Dinh, Eugene Khaskin, Robert R. Fayzullin, Serhii Vasylevskyi, Julia R. Khusnutdinova|2024|Eur.J.Inorg.Chem.|27|e202400257|doi:10.1002/ejic.202400257
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-4172/23
title: ICL.GH.csproj
DOI: 10.5517/ccdc.csd.cc2jv3j1
title: CCDC 2348793: Experimental Crystal Structure Determination

description: Related Article: Hanieh Moradi, R. Govindarajan, Huy Gia Nguyen, Shubham Deolka, Hoan M. Dinh, Eugene Khaskin, Robert R. Fayzullin, Serhii Vasylevskyi, Julia R. Khusnutdinova|2024|Eur.J.Inorg.Chem.|27|e202400257|doi:10.1002/ejic.202400257
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jv3k2
title: CCDC 2348794: Experimental Crystal Structure Determination

description: Related Article: Hanieh Moradi, R. Govindarajan, Huy Gia Nguyen, Shubham Deolka, Hoan M. Dinh, Eugene Khaskin, Robert R. Fayzullin, Serhii Vasylevskyi, Julia R. Khusnutdinova|2024|Eur.J.Inorg.Chem.|27|e202400257|doi:10.1002/ejic.202400257
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-4172/24
title: 20220819_Working_Slab_example_KU.gh
DOI: 10.5517/ccdc.csd.cc2jv3l3
title: CCDC 2348795: Experimental Crystal Structure Determination

description: Related Article: Hanieh Moradi, R. Govindarajan, Huy Gia Nguyen, Shubham Deolka, Hoan M. Dinh, Eugene Khaskin, Robert R. Fayzullin, Serhii Vasylevskyi, Julia R. Khusnutdinova|2024|Eur.J.Inorg.Chem.|27|e202400257|doi:10.1002/ejic.202400257
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-4172/25
title: ICLslabCartesianAgentSystem.cs
DOI: 10.5517/ccdc.csd.cc2jbcz7
title: CCDC 2333679: Experimental Crystal Structure Determination

description: Related Article: Joe Otsuki, Ken Sato, Kosuke Sugawa|2024|Eur.J.Inorg.Chem.|27|e202400188|doi:10.1002/ejic.202400188
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-4172/26
title: launchSettings.json
DOI: 10.5517/ccdc.csd.cc2h67nm
title: CCDC 2299910: Experimental Crystal Structure Determination

description: Related Article: Hanieh Moradi, R. Govindarajan, Huy Gia Nguyen, Shubham Deolka, Hoan M. Dinh, Eugene Khaskin, Robert R. Fayzullin, Serhii Vasylevskyi, Julia R. Khusnutdinova|2024|Eur.J.Inorg.Chem.|27|e202400257|doi:10.1002/ejic.202400257
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/dl.ahxnpc
title: Occurrence Download

description: A dataset containing 189 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Germany",
 "GadmGid is DEU.11.19_1",
 "OccurrenceStatus is Present",
 "TaxonKey is Lacerta agilis Linnaeus, 1758",
 "Year 2004-2024"
 ]
}

 The dataset includes 189 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006861-241107131044228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.18419/darus-4172/27
title: GhcSlabSolver.cs
DOI: 10.15468/dl.8gc7cp
title: Occurrence Download

description: A dataset containing 658 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((116.39918 5.92649,116.83882 5.92649,116.83882 6.10227,116.39918 6.10227,116.39918 5.92649))",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Melastomataceae"
 ]
}

 The dataset includes 658 records from 15 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0006862-241107131044228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5517/ccdc.csd.cc2jxqv1
title: CCDC 2351314: Experimental Crystal Structure Determination

description: Related Article: Rafał Petrus, Karolina Matuszak, Vasyl Kinzhybalo|2024|Chem.Asian J.|19|e202400526|doi:10.1002/asia.202400526
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-4172/28
title: README.md
DOI: 10.18419/darus-4172/29
title: MaxDisplacementBehavior.cs
DOI: 10.18419/darus-4172/30
title: 09062022_3beamtest3_KU.gh
DOI: 10.5517/ccdc.csd.cc2jzw0f
title: CCDC 2353365: Experimental Crystal Structure Determination

description: Related Article: Li-Long Dang, Jie Zheng, Ju-Zhong Zhang, Tian Chen, Yin-Hang Chai, Hong-Ru Fu, Francisco Aznarez, Shui-Ren Liu, Dong-Sheng Li, Lu-Fang Ma|2024|Angew.Chem.,Int.Ed.|63|e202406552|doi:10.1002/anie.202406552
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jj3kr
title: CCDC 2339184: Experimental Crystal Structure Determination

description: Related Article: Rhys P. King, Kelsey R. Cairns, Charlotte Denman, William Levason, Mark E. Light, Gillian Reid|2024|Eur.J.Inorg.Chem.|27|e202400195|doi:10.1002/ejic.202400195
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2jj3mt
title: CCDC 2339186: Experimental Crystal Structure Determination

description: Related Article: Rhys P. King, Kelsey R. Cairns, Charlotte Denman, William Levason, Mark E. Light, Gillian Reid|2024|Eur.J.Inorg.Chem.|27|e202400195|doi:10.1002/ejic.202400195
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-4172/31
title: AssemblyInfo.cs
DOI: 10.18419/darus-4172/32
title: test_ui.py
DOI: 10.18419/darus-4172/33
title: FEA.cs
DOI: 10.18419/darus-4172/34
title: packages.config
DOI: 10.18419/darus-4172/35
title: SlabMaxDisplacementBehavior.cs
DOI: 10.18419/darus-4172
title: Timber Column Slab Solver

description: This dataset contains an agent-based exploration of the design space for modular slab and column systems. The primary objective is to equip designers with the ability to pinpoint structural configurations that adhere to Serviceability Limit State (SLS) deflection criteria from the beginning of the design process. The methods represent an innovative design methodology aimed at discovering configurations that minimize environmental impact through strategic column-slab positioning and dimensioning, all while satisfying SLS deflection standards. To facilitate this approach, a guidance-based real-time Finite Element Analysis (FEA) feedback design tool has been developed, allowing for the empirical validation of the proposed method. 
The database contains the source code for the ICL plugin, built on top of the ABxM Framework. By opening the ICL.sln solution in the Visual Studio IDE, both the ICL.Core and ICL.GH projects can be compiled to generate a grasshopper plugin. The ICL plugin can then be used in conjunction with the ABxM canonical example files to create agents, give them behaviours, combine them into an agent system, assign it an environment, and finally run the simulation using the ICL Solver. Example files are provided in the “data” folder.
description: Rhino 3d, 7
description: Microsoft Visual Studio, 2022
description: Karamba, 2.2.0
description: ABxM, 1.0
DOI: 10.18419/darus-4172/36
title: app.config
DOI: 10.5517/ccdc.csd.cc2j1c76
title: CCDC 2325007: Experimental Crystal Structure Determination

description: Related Article: Carol Hua|2024|Eur.J.Inorg.Chem.|27|e202400026|doi:10.1002/ejic.202400026
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2k2zzm
title: CCDC 2356371: Experimental Crystal Structure Determination

description: Related Article: Yutao Rao, Jiyeon Lee, Jinchao Chen, Ling Xu, Mingbo Zhou, Bangshao Yin, Jiwon Kim, Atsuhiro Osuka, Jianxin Song|2024|Angew.Chem.,Int.Ed.|63|e202409655|doi:10.1002/anie.202409655
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2k300q
title: CCDC 2356372: Experimental Crystal Structure Determination

description: Related Article: Yutao Rao, Jiyeon Lee, Jinchao Chen, Ling Xu, Mingbo Zhou, Bangshao Yin, Jiwon Kim, Atsuhiro Osuka, Jianxin Song|2024|Angew.Chem.,Int.Ed.|63|e202409655|doi:10.1002/anie.202409655
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.18419/darus-488/1
title: benzene.gro

description: Cartesian coordinates of a single benzene molecule in .gro format.
DOI: 10.18419/darus-488/2
title: benzene.itp

description: Topology file of a benzene molecule in .itp format.
DOI: 10.18419/darus-488/3
title: box_6nm_mixture.gro

description: Cartesian coordinates of the simulation box of the 6 nm pore containing a mixture of substrate and product in .gro format.
DOI: 10.18419/darus-488/4
title: box_6nm_pure_product.gro

description: Cartesian coordinates of the simulation box of the 6 nm pore containing pure product in .gro format.
DOI: 10.18419/darus-488/5
title: box_6nm_pure_substrate.gro

description: Cartesian coordinates of the simulation box of the 6 nm pore containing pure substrate in .gro format.
DOI: 10.18419/darus-488/6
title: cata.itp

description: Topology file of a catalyst surface molecule in .itp format.
DOI: 10.18419/darus-488/7
title: catag.itp

description: Topology file of a geminal catalyst surface molecule in .itp format.
DOI: 10.18419/darus-488/10
title: epoxi.itp

description: Topology file of an epoxide-group surface molecule in .itp format.
DOI: 10.18419/darus-488/11
title: epoxig.itp

description: Topology file of a geminal epoxide-group surface molecule in .itp format.
DOI: 10.18419/darus-488/12
title: grid_6nm.itp

description: Topology file of all used grid-molecules of the 6nm pore in .itp format.
DOI: 10.18419/darus-488/13
title: index_6nm_mixture.ndx

description: Index file of the simulation box of the 6nm pore containing a mixture of substrate and product in .ndx format.
DOI: 10.18419/darus-488/14
title: index_6nm_pure_product.ndx

description: Index file of the simulation box of the 6nm pore containing a pure product in .ndx format.
DOI: 10.18419/darus-488/8
title: educt.gro

description: Cartesian coordinates of a single substrate molecule in .gro format.
DOI: 10.18419/darus-488/9
title: educt.itp

description: Topology file of a Substrate molecule in .itp format.
DOI: 10.18419/darus-488/15
title: index_6nm_pure_substrate.ndx

description: Index file of the simulation box of the 6nm pore containing pure substrate in .ndx format.
DOI: 10.18419/darus-488/16
title: min.mdp

description: Simulation parameter file of the energy-minimization step in .mdp format.
DOI: 10.18419/darus-488/17
title: nvt.mdp

description: Simulation parameter file of the equilibration step in .mdp format.
DOI: 10.18419/darus-488/18
title: productmc.gro

description: Cartesian coordinates of a single product molecule in .gro format.
DOI: 10.18419/darus-488/19
title: productmc.itp

description: Topology file of a Product molecule in .itp format.
DOI: 10.18419/darus-488/20
title: run.mdp

description: Simulation parameter file of the production step in .mdp format.
DOI: 10.18419/darus-488/21
title: silyl.itp

description: Topology file of a TMS surface molecule in .itp format.
DOI: 10.18419/darus-488/22
title: silylg.itp

description: Topology file of a geminal TMS surface molecule in .itp format.
DOI: 10.18419/darus-488/23
title: topol_6nm_mixture.top

description: Main topology file of the simulation box of the 6nm pore containing a mixture of substrate and product in .top format.
DOI: 10.18419/darus-488/24
title: topol_6nm_pure_product.top

description: Main topology file of the simulation box of the 6nm pore containing pure product in .top format.
DOI: 10.18419/darus-488/25
title: topol_6nm_pure_substrate.top

description: Main topology file of the simulation box of the 6nm pore containing pure substrate in .top format.
DOI: 10.18419/darus-488/26
title: Catalyst.png

description: Catalyst structure overview.
DOI: 10.18419/darus-488/27
title: box_9nm_pure_substrate.gro

description: Cartesian coordinates of the simulation box of the 9 nm pore containing pure substrate in .gro format.
DOI: 10.18419/darus-488/28
title: index_9nm_pure_substrate.ndx

description: Index file of the simulation box of the 9nm pore containing pure substrate in .ndx format.
DOI: 10.18419/darus-488/29
title: topol_9nm_pure_substrate.top

description: Main topology file of the simulation box of the 9nm pore containing pure substrate in .top format.
DOI: 10.18419/darus-488/30
title: box_9nm_mixture.gro

description: Cartesian coordinates of the simulation box of the 9 nm pore containing a mixture of substrate and product in .gro format.
DOI: 10.18419/darus-488/31
title: index_9nm_mixture.ndx

description: Index file of the simulation box of the 9nm pore containing a mixture of substrate and product in .ndx format.
DOI: 10.18419/darus-488/32
title: topol_9nm_mixture.top

description: Main topology file of the simulation box of the 9nm pore containing a mixture of substrate and product in .top format.
DOI: 10.18419/darus-488/33
title: box_9nm_pure_product.gro

description: Cartesian coordinates of the simulation box of the 9 nm pore containing pure product in .gro format.
DOI: 10.18419/darus-488/34
title: index_9nm_pure_product.ndx

description: Index file of the simulation box of the 9nm pore containing a pure product in .ndx format.
DOI: 10.18419/darus-488/35
title: topol_9nm_pure_product.top

description: Main topology file of the simulation box of the 9nm pore containing pure product in .top format.
DOI: 10.18419/darus-488/36
title: grid_9nm.itp

description: Topology file of all used grid-molecules of the 9nm pore in .itp format.
DOI: 10.18419/darus-488/37
title: catabm.gro

description: Cartesian coordinates of a catalyst surface molecule in .gro format.
DOI: 10.18419/darus-636/2
title: BatchFit_small.png

description: This is a result of the model fit, generated with the python script for coal and glass beads systems.
DOI: 10.18419/darus-636/3
title: batchMECBMCoal100.csv

description: This is the extracted result file from the DuMuX simulation for a coal system that produces CH4 with one amendment addition on day 0.
DOI: 10.18419/darus-636/4
title: batchMECBMCoal010.csv

description: This is the extracted result file from the DuMuX simulation for a coal system that produces CH4 with one amendment addition on day 76.
DOI: 10.18419/darus-636/7
title: batchMECBMCoal000.csv

description: This is the extracted result file from the DuMuX simulation for a coal system that produces CH4 without amendment additions.