cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2b09qd
title: CCDC 2145253: Experimental Crystal Structure Determination

description: Related Article: Roel L. M. Bienenmann, Alexandra J. Schanz, Pascale L. Ooms, Martin Lutz, Daniël L. J. Broere|2022|Angew.Chem.,Int.Ed.|61|e202202318|doi:10.1002/anie.202202318
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.cc29z50h
title: CCDC 2144146: Experimental Crystal Structure Determination

description: Related Article: Xinyu Liu, Zhifan Wang, Qiwei Wang, Yuanhua Wang|2022|Angew.Chem.,Int.Ed.|61|e202205493|doi:10.1002/anie.202205493
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.cc2b0kmk
title: CCDC 2145498: Experimental Crystal Structure Determination

description: Related Article: Guilin Ruan, Natalia Fridman, Galia Maayan|2022|Chem.-Eur.J.|28|e202202407|doi:10.1002/chem.202202407
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.cc2b0lgf
title: CCDC 2145524: Experimental Crystal Structure Determination

description: Related Article: Min Yan, Qiang Zhou, Ping Lu|2023|Angew.Chem.,Int.Ed.|62|e202216534|doi:10.1002/anie.202216534
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.cc29z53l
title: CCDC 2144149: Experimental Crystal Structure Determination

description: Related Article: Xinyu Liu, Zhifan Wang, Qiwei Wang, Yuanhua Wang|2022|Angew.Chem.,Int.Ed.|61|e202205493|doi:10.1002/anie.202205493
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.cc2b4qrz
title: CCDC 2149501: Experimental Crystal Structure Determination

description: Related Article: Ke Zhao, Philip Kohnke, Ziguang Yang, Xinpeng Cheng, Shu‐Li You, Liming Zhang|2022|Angew.Chem.,Int.Ed.|61|e202207518|doi:10.1002/anie.202207518
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.cc2b4qs0
title: CCDC 2149502: Experimental Crystal Structure Determination

description: Related Article: Ke Zhao, Philip Kohnke, Ziguang Yang, Xinpeng Cheng, Shu‐Li You, Liming Zhang|2022|Angew.Chem.,Int.Ed.|61|e202207518|doi:10.1002/anie.202207518
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.cc2b4r6g
title: CCDC 2149515: Experimental Crystal Structure Determination

description: Related Article: Anna Chandrasekar Murali, Prakash Nayak, Shashwat Nayak, Sabyasachi Das, Satyaprasad P. Senanayak, Krishnan Venkatasubbaiah|2023|Angew.Chem.,Int.Ed.|62|e202216871|doi:10.1002/anie.202216871
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.cc2b4r7h
title: CCDC 2149516: Experimental Crystal Structure Determination

description: Related Article: Anna Chandrasekar Murali, Prakash Nayak, Shashwat Nayak, Sabyasachi Das, Satyaprasad P. Senanayak, Krishnan Venkatasubbaiah|2023|Angew.Chem.,Int.Ed.|62|e202216871|doi:10.1002/anie.202216871
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.cc2b4r8j
title: CCDC 2149517: Experimental Crystal Structure Determination

description: Related Article: Anna Chandrasekar Murali, Prakash Nayak, Shashwat Nayak, Sabyasachi Das, Satyaprasad P. Senanayak, Krishnan Venkatasubbaiah|2023|Angew.Chem.,Int.Ed.|62|e202216871|doi:10.1002/anie.202216871
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.cc2b4r9k
title: CCDC 2149518: Experimental Crystal Structure Determination

description: Related Article: Anna Chandrasekar Murali, Prakash Nayak, Shashwat Nayak, Sabyasachi Das, Satyaprasad P. Senanayak, Krishnan Venkatasubbaiah|2023|Angew.Chem.,Int.Ed.|62|e202216871|doi:10.1002/anie.202216871
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.cc2b4rbl
title: CCDC 2149519: Experimental Crystal Structure Determination

description: Related Article: Anna Chandrasekar Murali, Prakash Nayak, Shashwat Nayak, Sabyasachi Das, Satyaprasad P. Senanayak, Krishnan Venkatasubbaiah|2023|Angew.Chem.,Int.Ed.|62|e202216871|doi:10.1002/anie.202216871
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.cc2b4rjs
title: CCDC 2149525: Experimental Crystal Structure Determination

description: Related Article: Daisuke Saito, Tomasz Galica, Eiji Nishibori, Masaki Yoshida, Atsushi Kobayashi, Masako Kato|2022|Chem.-Eur.J.|28|e202200703|doi:10.1002/chem.202200703
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.cc2b4rmw
title: CCDC 2149528: Experimental Crystal Structure Determination

description: Related Article: Erik Schumann, Erica Brendler, Uwe Böhme, Florian Mertens|2023|Eur.J.Inorg.Chem.|26|e202200568|doi:10.1002/ejic.202200568
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.cc2b4vcq
title: CCDC 2149613: Experimental Crystal Structure Determination

description: Related Article: Alice Pommainville, Dominic Campeau, Fabien Gagosz|2022|Angew.Chem.,Int.Ed.|61|e202205963|doi:10.1002/anie.202205963
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.cc2b4xfv
title: CCDC 2149677: Experimental Crystal Structure Determination

description: Related Article: Yoshihiro Ishimaru, Fumiya Takahashi, Samu Mochizuki, Natsuki Hosoda, Takashi Fujihara|2022|Chem.Asian J.|17|e202200198|doi:10.1002/asia.202200198
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.cc2b4xgw
title: CCDC 2149678: Experimental Crystal Structure Determination

description: Related Article: Yoshihiro Ishimaru, Fumiya Takahashi, Samu Mochizuki, Natsuki Hosoda, Takashi Fujihara|2022|Chem.Asian J.|17|e202200198|doi:10.1002/asia.202200198
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.cc2b4xkz
title: CCDC 2149681: Experimental Crystal Structure Determination

description: Related Article: Saul F. Teloxa, Miguel Mellado‐Hidalgo, Stuart C. D. Kennington, Pedro Romea, Fèlix Urpí, Gabriel Aullón, Mercè Font‐Bardia|2022|Chem.-Eur.J.|28|e202200671|doi:10.1002/chem.202200671
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.cc2b4yxc
title: CCDC 2149723: Experimental Crystal Structure Determination

description: Related Article: Jiajun Wu, Satawat Tongdee, Marie Cordier, Christophe Darcel|2022|Chem.-Eur.J.|28|e202201809|doi:10.1002/chem.202201809
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.cc2b4z0h
title: CCDC 2149726: Experimental Crystal Structure Determination

description: Related Article: Nurbey Gulia, Jarosław Fornalski, Adrianna Gumienna, Małgorzata Ambroziak, Sławomir Szafert|2022|Chem.-Eur.J.|28|e202202449|doi:10.1002/chem.202202449
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: 10.6084/m9.figshare.22678175
title: Additional file 1 of Susceptibility antibiotic screening reveals high rates of multidrug resistance of Salmonella, Shigella and Campylobacter in HIV infected and uninfected patients from Mozambique

description: Supplementary Material 1
DOI: 10.6084/m9.figshare.22678175.v1
title: Additional file 1 of Susceptibility antibiotic screening reveals high rates of multidrug resistance of Salmonella, Shigella and Campylobacter in HIV infected and uninfected patients from Mozambique

description: Supplementary Material 1
DOI: 10.6084/m9.figshare.22678211
title: Additional file 1 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 1. Differential gene expression in infected cells cultivated at 37 °C compared to noninfected controls cultivated at 37 °C.
DOI: 10.6084/m9.figshare.22678211.v1
title: Additional file 1 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 1. Differential gene expression in infected cells cultivated at 37 °C compared to noninfected controls cultivated at 37 °C.
DOI: 10.6084/m9.figshare.22678214.v1
title: Additional file 2 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 2. Pathways overrepresented in the upregulated genes in infected cells cultivated at 37 °C compared to noninfected controls cultivated at 37 °C.
DOI: 10.6084/m9.figshare.22678214
title: Additional file 2 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 2. Pathways overrepresented in the upregulated genes in infected cells cultivated at 37 °C compared to noninfected controls cultivated at 37 °C.
DOI: 10.6084/m9.figshare.22678217
title: Additional file 3 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 3. Differential gene expression in infected cells cultivated at 5 °C, corrected for temperature effect.
DOI: 10.6084/m9.figshare.22678217.v1
title: Additional file 3 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 3. Differential gene expression in infected cells cultivated at 5 °C, corrected for temperature effect.
DOI: 10.6084/m9.figshare.22678220
title: Additional file 4 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 4. Differential gene expression in noninfected cells cultivated at 5 °C compared to cells cultivated at 37 °C.
DOI: 10.6084/m9.figshare.22678220.v1
title: Additional file 4 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 4. Differential gene expression in noninfected cells cultivated at 5 °C compared to cells cultivated at 37 °C.
DOI: 10.6084/m9.figshare.22678223
title: Additional file 5 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 5. Pathways overrepresented in the upregulated genes in noninfected cells cultivated at 5 °C compared to noninfected cells cultivated at 37 °C.
DOI: 10.6084/m9.figshare.22678223.v1
title: Additional file 5 of Transcriptomic responses of bat cells to European bat lyssavirus 1 infection under conditions simulating euthermia and hibernation

description: Additional file 5. Pathways overrepresented in the upregulated genes in noninfected cells cultivated at 5 °C compared to noninfected cells cultivated at 37 °C.
DOI: 10.6084/m9.figshare.22678299
title: Additional file 1 of mEYEstro software: an automatic tool for standardized refractive surgery outcomes reporting

description: Additional file 1.
DOI: 10.6084/m9.figshare.22678299.v1
title: Additional file 1 of mEYEstro software: an automatic tool for standardized refractive surgery outcomes reporting

description: Additional file 1.
DOI: 10.6084/m9.figshare.22678302
title: Additional file 2 of mEYEstro software: an automatic tool for standardized refractive surgery outcomes reporting

description: Additional file 2.
DOI: 10.6084/m9.figshare.22678302.v1
title: Additional file 2 of mEYEstro software: an automatic tool for standardized refractive surgery outcomes reporting

description: Additional file 2.
DOI: 10.6084/m9.figshare.22678323
title: Additional file 1 of Proteomic profiling of protein expression changes after 3 months-exercise in ESRD patients on hemodialysis

description: Supplementary Material 1
DOI: 10.6084/m9.figshare.22678323.v1
title: Additional file 1 of Proteomic profiling of protein expression changes after 3 months-exercise in ESRD patients on hemodialysis

description: Supplementary Material 1
DOI: 10.34740/kaggle/dsv/5482968
title: patacon-730
DOI: 10.5281/zenodo.7854213
title: Open data and research tools

description: From article: Government Innovation Laboratories in South America: Congruences and Peculiarities Journal: Brazilian Administration Review (BAR)
DOI: 10.5281/zenodo.7854212
title: Open data and research tools

description: From article: Government Innovation Laboratories in South America: Congruences and Peculiarities Journal: Brazilian Administration Review (BAR)
DOI: 10.34740/kaggle/dsv/5483145
title: 🇺🇦 Ukraine Conflict Twitter Dataset
DOI: 10.5281/zenodo.7854203
title: Ab initio multiple spawning simulations for "Rehybridization dynamics into the pericyclic minimum of an electrocyclic reaction imaged in real-time"

description: 60 ICs a(0.82)-2SA-cas(6,4)-SCF/6-31G* using AIMS/uPBE0-D3 for 1st ps of alpha-terpinene photochemistry. 20 for each<br> conformer upon rotation around the isopropyl group. Each initial condition (IC) is saved in a<br> separate folder labeled after conformers m, p, t, and with the index number of the initial condition.<br> The folder contains the positions and amplitudes of all trajectory basis functions (TBF) arising from<br> the initial condition as well as information about their coupling. The TBF index 1 always refers to<br> the TBF launched in the Franck-Condon region of the excited state based on an initial condition<br> sampled from a ground state Wigner distribution. Description of the folders and subsequent files in each IC folder: Simulation_data <br> X-YYYY : X is the isomer and YYYY is the initial condition number<br> "Positions.x.xyz" : Files containing the geometries of each TBF in cartesian coordinates in Angstroms<br> at each time step. The "x" in the filename corresponds to the index of the TBF.<br> "Amp.x" : Files containing the TBF amplitudes for each timestep.<br> "Spawn.log" : File containing timing information about the spawning events.<br> "S.dat" : File containing coupling matrices between the TBFs for every time step.<br> "ext_x" : Folders containing extensions of TBFs on DFT level. Each folder contains a file<br> "coors.xyz" with cartesian coordinates in Angstroms at each time step. The<br> timestep size of the DFT trajectories is uniformly 0.5 femtoseconds. Only TBFs in<br> the groundstate are extended on DFT level. Therefore, there is no folder "ext_1". Simulation_Parameters : Parameters for FMS and TeraChem nonadiabatic dynamics <br> X-rotamer : x is isomer containing parameter files for all X rotamers<br> "c0.casscf" : Binary file with the alpha(0.82)-SA2-CAS(6,4)-SCF/6-31G* orbitals<br> "Geometry.dat" : Initial condition (position and momentum) to start the FMS/TeraChem nonadiabatic dynamics<br> "Control.dat" : Parameter file for running FMS<br> "misc_options" : Parameter file for running TeraChem <br> "DFT-tc.in" : TeraChem adiabatic dynamics on ground electronic state (ext_x)<br>
DOI: 10.5281/zenodo.7854202
title: Ab initio multiple spawning simulations for "Rehybridization dynamics into the pericyclic minimum of an electrocyclic reaction imaged in real-time"

description: 60 ICs a(0.82)-2SA-cas(6,4)-SCF/6-31G* using AIMS/uPBE0-D3 for 1st ps of alpha-terpinene photochemistry. 20 for each<br> conformer upon rotation around the isopropyl group. Each initial condition (IC) is saved in a<br> separate folder labeled after conformers m, p, t, and with the index number of the initial condition.<br> The folder contains the positions and amplitudes of all trajectory basis functions (TBF) arising from<br> the initial condition as well as information about their coupling. The TBF index 1 always refers to<br> the TBF launched in the Franck-Condon region of the excited state based on an initial condition<br> sampled from a ground state Wigner distribution. Description of the folders and subsequent files in each IC folder: Simulation_data <br> X-YYYY : X is the isomer and YYYY is the initial condition number<br> "Positions.x.xyz" : Files containing the geometries of each TBF in cartesian coordinates in Angstroms<br> at each time step. The "x" in the filename corresponds to the index of the TBF.<br> "Amp.x" : Files containing the TBF amplitudes for each timestep.<br> "Spawn.log" : File containing timing information about the spawning events.<br> "S.dat" : File containing coupling matrices between the TBFs for every time step.<br> "ext_x" : Folders containing extensions of TBFs on DFT level. Each folder contains a file<br> "coors.xyz" with cartesian coordinates in Angstroms at each time step. The<br> timestep size of the DFT trajectories is uniformly 0.5 femtoseconds. Only TBFs in<br> the groundstate are extended on DFT level. Therefore, there is no folder "ext_1". Simulation_Parameters : Parameters for FMS and TeraChem nonadiabatic dynamics <br> X-rotamer : x is isomer containing parameter files for all X rotamers<br> "c0.casscf" : Binary file with the alpha(0.82)-SA2-CAS(6,4)-SCF/6-31G* orbitals<br> "Geometry.dat" : Initial condition (position and momentum) to start the FMS/TeraChem nonadiabatic dynamics<br> "Control.dat" : Parameter file for running FMS<br> "misc_options" : Parameter file for running TeraChem <br> "DFT-tc.in" : TeraChem adiabatic dynamics on ground electronic state (ext_x)<br>