cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.17206473
title: Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory

description: The asymmetric-Lanczos-based equation-of-motion coupled cluster formalism to compute photoabsorption and photoionisation cross-sections of valence excited states [B.N.C. Tenorio, M.A.C. Nascimento, A.B. Rocha, and S. Coriani, J. Chem. Phys. <b>151</b> (18), 184106 (2019). doi:10.1063/1.5125125] has been adapted to enable the calculation of photoabsorption and photoionisation spectral signatures from inner-shell electrons of such states. Since excited-state properties depend on both the electronic character of the molecular wavefunction and on the nuclear dynamics, we computed the photoionisation spectra using both ground and excited state optimised geometries. The total cross-section profiles were generated for the first two electronically excited states of water, ammonia, ethylene, and uracil by two different methodologies: an analytic continuation procedure based on the Padé approximants and by the Stieltjes imaging procedure. A comparison with literature results, whenever available, is presented. Remarkable differences were observed between the results of the core-ionisation cross-sections of the valence excited states yielded by the two quadrature approaches, at variance from previous studies on the valence photoionisation cross-sections of ground states and of valence excited states. Their origin remains unclear.
DOI: 10.6084/m9.figshare.17206473.v1
title: Inner-shell photoabsorption and photoionisation cross-sections of valence excited states from asymmetric-Lanczos equation-of-motion coupled cluster singles and doubles theory

description: The asymmetric-Lanczos-based equation-of-motion coupled cluster formalism to compute photoabsorption and photoionisation cross-sections of valence excited states [B.N.C. Tenorio, M.A.C. Nascimento, A.B. Rocha, and S. Coriani, J. Chem. Phys. <b>151</b> (18), 184106 (2019). doi:10.1063/1.5125125] has been adapted to enable the calculation of photoabsorption and photoionisation spectral signatures from inner-shell electrons of such states. Since excited-state properties depend on both the electronic character of the molecular wavefunction and on the nuclear dynamics, we computed the photoionisation spectra using both ground and excited state optimised geometries. The total cross-section profiles were generated for the first two electronically excited states of water, ammonia, ethylene, and uracil by two different methodologies: an analytic continuation procedure based on the Padé approximants and by the Stieltjes imaging procedure. A comparison with literature results, whenever available, is presented. Remarkable differences were observed between the results of the core-ionisation cross-sections of the valence excited states yielded by the two quadrature approaches, at variance from previous studies on the valence photoionisation cross-sections of ground states and of valence excited states. Their origin remains unclear.
DOI: 10.5281/zenodo.10119307
title: Benchmarking the ability of GFB1-xTB to determine relative energies of conformers in small organic molecules
DOI: 10.5281/zenodo.10119308
title: Benchmarking the ability of GFB1-xTB to determine relative energies of conformers in small organic molecules
DOI: 10.34740/kaggle/ds/4031341
title: 🧵@ Threads App Google Reviews
DOI: 10.5517/ccdc.csd.cc29h79c
title: CCDC 2129802: Experimental Crystal Structure Determination

description: Related Article: Zhi Wang, Rakesh Kumar Gupta, Fahri Alkan, Bao-Liang Han, Lei Feng, Xian-Qiang Huang, Zhi-Yong Gao, Chen-Ho Tung, Di Sun|2023|J.Am.Chem.Soc.|145|19523|doi:10.1021/jacs.3c01119
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.cc29j5st
title: CCDC 2130716: Experimental Crystal Structure Determination

description: Related Article: M.S.S. Vinod Mouli, Ashutosh Kumar Mishra|2023|Inorg.Chim.Acta|558|121752|doi:10.1016/j.ica.2023.121752
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.cc2bjr7w
title: CCDC 2161048: Experimental Crystal Structure Determination

description: Related Article: Rakesh Kumar, Piotr J. Chmielewski, Tadeusz Lis, Dirk Volkmer, Marcin Stępień|2022|Angew.Chem.,Int.Ed.|61|e202207486|doi:10.1002/anie.202207486
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.cc2f271t
title: CCDC 2236465: Experimental Crystal Structure Determination

description: Related Article: Ling-Qi Chen, Chi-Fan Zhu, Su Zhang, Bao-Yang Liu, Shu-Jiang Tu, Wen-Juan Hao, Bo Jiang|2023|Chin.Chem.Lett.|34|108398|doi:10.1016/j.cclet.2023.108398
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.cc2f4xfy
title: CCDC 2239050: Experimental Crystal Structure Determination

description: Related Article: Zhi Wang, Rakesh Kumar Gupta, Fahri Alkan, Bao-Liang Han, Lei Feng, Xian-Qiang Huang, Zhi-Yong Gao, Chen-Ho Tung, Di Sun|2023|J.Am.Chem.Soc.|145|19523|doi:10.1021/jacs.3c01119
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.cc2f4xgz
title: CCDC 2239051: Experimental Crystal Structure Determination

description: Related Article: Zhi Wang, Rakesh Kumar Gupta, Fahri Alkan, Bao-Liang Han, Lei Feng, Xian-Qiang Huang, Zhi-Yong Gao, Chen-Ho Tung, Di Sun|2023|J.Am.Chem.Soc.|145|19523|doi:10.1021/jacs.3c01119
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.cc2gfqg3
title: CCDC 2277305: Experimental Crystal Structure Determination

description: Related Article: Ying Zhang, Jimin Yang, Yu-Long Ruan, Ling Liao, Chuang Ma, Xiao-Song Xue, Jin-Sheng Yu|2023|Chemical Science|14|12676|doi:10.1039/D3SC04474B
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.cc2ggdw7
title: CCDC 2277969: Experimental Crystal Structure Determination

description: Related Article: Vivien Zeh, Johannes S. Schneider, Jonas Bachmann, Ivo Krummenacher, Holger Braunschweig, Holger Helten|2023|Chem.Commun.|59|13723|doi:10.1039/D3CC03523A
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.cc2ggdy9
title: CCDC 2277971: Experimental Crystal Structure Determination

description: Related Article: Vivien Zeh, Johannes S. Schneider, Jonas Bachmann, Ivo Krummenacher, Holger Braunschweig, Holger Helten|2023|Chem.Commun.|59|13723|doi:10.1039/D3CC03523A
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.cc2ghttm
title: CCDC 2279331: Experimental Crystal Structure Determination

description: Related Article: Xiaoxiang Zhang|2023|CSD Communication|||
description: Related Article: Xiaoxiang Zhang, Chenrui Liu, Yingying Zhang, Fang Shen, Wanxing Wei, Zhuan Zhang, Taoyuan Liang|2023|Org.Chem.Front.|10|5886|doi:10.1039/D3QO01457F
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.cc2glymn
title: CCDC 2282332: Experimental Crystal Structure Determination

description: Related Article: Chuan-Chuan Wang, Xin-Lu Wang, Qing-Long Wang, Yi-Zhi Gong, Xue-Hui Hou, Jun-Tao Liu, Ya-Jing Chen|2023|Org.Chem.Front.|10|5863|doi:10.1039/D3QO01604H
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.cc2glypq
title: CCDC 2282334: Experimental Crystal Structure Determination

description: Related Article: Chuan-Chuan Wang, Xin-Lu Wang, Qing-Long Wang, Yi-Zhi Gong, Xue-Hui Hou, Jun-Tao Liu, Ya-Jing Chen|2023|Org.Chem.Front.|10|5863|doi:10.1039/D3QO01604H
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.cc2gnptn
title: CCDC 2284012: Experimental Crystal Structure Determination

description: Related Article: Chandan Kumar Giri, Sudeshna Mondal, Mahiuddin Baidya|2023|Org.Chem.Front.|10|5856|doi:10.1039/D3QO01450A
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.cc2gnpvp
title: CCDC 2284013: Experimental Crystal Structure Determination

description: Related Article: Chandan Kumar Giri, Sudeshna Mondal, Mahiuddin Baidya|2023|Org.Chem.Front.|10|5856|doi:10.1039/D3QO01450A
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.cc2gnspm
title: CCDC 2284101: Experimental Crystal Structure Determination

description: Related Article: Maxime Beau, Olivier Jeannin, Marc Fourmigué, Emmanuel Aubert, Enrique Espinosa, Sunhee Lee, Won-Sik Han, Ie-Rang Jeon|2023|Chem.Commun.|59|13727|doi:10.1039/D3CC04338J
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.cc2dkrrh
title: CCDC 2221607: Experimental Crystal Structure Determination

description: Related Article: Varsha Bhardwaj, Ajaykumar M. Patel, Amar Ballabh|2023|Soft Matter|19|8595|doi:10.1039/D3SM00960B
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.cc2gpwrt
title: CCDC 2285157: Experimental Crystal Structure Determination

description: Related Article: Florian Rigoulet, Albert Artigas, Nawal Ferdi, Michel Giorgi, Yoann Coquerel|2023|Org.Chem.Front.|10|5902|doi:10.1039/D3QO01439H
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.cc2gpwsv
title: CCDC 2285158: Experimental Crystal Structure Determination

description: Related Article: Florian Rigoulet, Albert Artigas, Nawal Ferdi, Michel Giorgi, Yoann Coquerel|2023|Org.Chem.Front.|10|5902|doi:10.1039/D3QO01439H
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.cc2gr3bp
title: CCDC 2286322: Experimental Crystal Structure Determination

description: Related Article: Matthew Pennachio, Zheng Wei, Robert G. Clevenger, Kathleen V. Kilway, Alexandra Tsybizova, Renana Gershoni-Poranne, Marina A. Petrukhina|2023|Org.Chem.Front.|10|5823|doi:10.1039/D3QO01282D
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.cc2gr3cq
title: CCDC 2286323: Experimental Crystal Structure Determination

description: Related Article: Matthew Pennachio, Zheng Wei, Robert G. Clevenger, Kathleen V. Kilway, Alexandra Tsybizova, Renana Gershoni-Poranne, Marina A. Petrukhina|2023|Org.Chem.Front.|10|5823|doi:10.1039/D3QO01282D
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.cc2gr3dr
title: CCDC 2286324: Experimental Crystal Structure Determination

description: Related Article: Matthew Pennachio, Zheng Wei, Robert G. Clevenger, Kathleen V. Kilway, Alexandra Tsybizova, Renana Gershoni-Poranne, Marina A. Petrukhina|2023|Org.Chem.Front.|10|5823|doi:10.1039/D3QO01282D
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.21908790
title: Influence of dispersive long-range interactions on transport and excess properties of simple mixtures

description: The influence of dispersive long-range interactions on liquid bulk phase transport and excess properties of six binary Lennard–Jones (LJ) mixtures was studied by molecular dynamics simulation and equation of state modelling. For the transport properties, the self-diffusion coefficients, mutual diffusion coefficients, shear viscosity, and thermal conductivity were considered. For the excess properties, the excess energy, volume, Gibbs energy, and entropy were studied. Moreover, the thermodynamic factor was studied. The two components had the same size parameter in all cases, but different dispersion energies and different cross-interaction parameters. Thereby, the six resulting mixtures show three types of phase behaviour: ideal, high- and low-boiling azeotrope. For studying the influence of the dispersive long-range interactions, the results of the full LJ potential were compared to the LJ truncated and shifted (LJTS) potential applying the corresponding states principle. The dispersive long-range interactions have a significant influence on the self-diffusion and the mutual diffusion coefficients, whereas the shear viscosity and the thermal conductivity are hardly affected. For all investigated properties, the dispersive long-range interactions have practically no influence on the composition dependency.
DOI: 10.6084/m9.figshare.21908790.v1
title: Influence of dispersive long-range interactions on transport and excess properties of simple mixtures

description: The influence of dispersive long-range interactions on liquid bulk phase transport and excess properties of six binary Lennard–Jones (LJ) mixtures was studied by molecular dynamics simulation and equation of state modelling. For the transport properties, the self-diffusion coefficients, mutual diffusion coefficients, shear viscosity, and thermal conductivity were considered. For the excess properties, the excess energy, volume, Gibbs energy, and entropy were studied. Moreover, the thermodynamic factor was studied. The two components had the same size parameter in all cases, but different dispersion energies and different cross-interaction parameters. Thereby, the six resulting mixtures show three types of phase behaviour: ideal, high- and low-boiling azeotrope. For studying the influence of the dispersive long-range interactions, the results of the full LJ potential were compared to the LJ truncated and shifted (LJTS) potential applying the corresponding states principle. The dispersive long-range interactions have a significant influence on the self-diffusion and the mutual diffusion coefficients, whereas the shear viscosity and the thermal conductivity are hardly affected. For all investigated properties, the dispersive long-range interactions have practically no influence on the composition dependency.
DOI: 10.5519/qd.eipluhjg
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (3799 records)
DOI: 10.25345/c5kp7v26g
title: MassIVE MSV000093448 - Effects of acute and chronic PPT1 inhibition in melanoma
title: Autophagy and lysosome function are known to play crucial roles in the growth and survival of cancer cells, making them attractive targets for cancer therapy. One intriguing lysosomal target is the thioesterase palmitoyl-protein thioesterase 1 (PPT1). Small molecule inhibitors of PPT1 based on derivatives of chloroquine, have significant antitumor activity in preclinical models and are being developed for clinical trials. However, the role of PPT1 in tumorigenesis remains poorly understood. Here we report that in human melanoma cells, a striking dichotomy exists between acute and chronic PPT1 inhibition. While acute genetic or pharmacological PPT1 inhibition led to significant cytotoxicity in melanoma cells, chronic PPT1 knockout using CRISPR/Cas9 did not. Proteomic analysis elucidated distinct protein expression profiles in response to different modes of PPT1 inhibition, emphasizing the complexity of cellular adaptation mechanisms. To determine how total genetic loss of Ppt1 would affect tumorigenesis in vivo, we developed the first Ppt1 conditional knockout mouse model. We then crossed it into a genetically engineered melanoma mouse model (BRafCA, PtenloxP, Tyr::CreERT2) to investigate the impact of Ppt1 loss on tumor development and growth. Our findings revealed that Ppt1 is dispensable for melanoma tumor growth, and loss of Ppt1 had no impact on melanoma histology, time to tumor initiation or survival of tumor bearing mice. These results suggest that chemical PPT1 inhibitors produce vastly different effects than genetic PPT1 inhibition, and additional studies are warranted to understand the antitumor efficacy of chloroquine derivatives in cancer.
DOI: 10.5281/zenodo.10182562
title: Sequence data processing R script

description: R script used for processing the 16S Illumina paired end read data using the DADA2 pipeline.
DOI: 10.5281/zenodo.10182561
title: Sequence data processing R script

description: R script used for processing the 16S Illumina paired end read data using the DADA2 pipeline.
DOI: 10.25824/redu/ljh22r
title: seed.in

description: random number seed
DOI: 10.25824/redu/9hoikr
title: README.md

description: :unav
DOI: 10.25824/redu/tehelp
title: model.f90

description: Fortran code
DOI: 10.25824/redu/kodhhj
title: forbiden-sites.in

description: set of forbiden sites (empty in the present version)
DOI: 10.25824/redu/xjambm
title: mycolors.cpython-38.pyc

description: :unav
DOI: 10.25824/redu/zmw97j
title: Resultados.ipynb

description: python notebook
DOI: 10.25824/redu/7ge4pk
title: input.in

description: input data
DOI: 10.25824/redu/emtudl
title: mycolors.py

description: color names for Python
DOI: 10.25824/redu/sx8e9t
title: Competição, seleção e os efeitos de gradientes ambientais na diversidade ecológica

description: Computer codes and initial data for replication of data.
DOI: 10.5281/zenodo.10159627
title: How Ethnic Discrimination Shapes Political Reintegration After War
DOI: 10.5281/zenodo.10159628
title: How Ethnic Discrimination Shapes Political Reintegration After War
DOI: 10.5281/zenodo.10164362
title: Curculio caryae head CT-scan data (ASU, 10/2017)

description: Curculio caryae head (Curculionidae | dry, in air | Curculio_caryae-tiffstack.zip)
DOI: 10.5281/zenodo.10164363
title: Curculio caryae head CT-scan data (ASU, 10/2017)

description: Curculio caryae head (Curculionidae | dry, in air | Curculio_caryae-tiffstack.zip)