cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5281/zenodo.10662305
title: Prediction Challenge: Simulating Rydberg Photoexcited Cyclobutanone with Surface Hopping Dynamics based on Different Electronic Structure Methods

description: This datasets contains the initial conditions and trajectories for the decoherence-corrected fewest-switch surface hopping (DC-FSSH) dynamics simulations of photo-excited cyclobutanone to the S2 Rydberg state using different electronic structure methods. We performed dynamics simulations using nonadiabatic coupling vectors (NACV) as obtained by solving the time-independent Schrödinger equation and also with approximated time-dependent Baeck-An (TDBA) couplings.  

The repository contains the following five directories: 



Structures_MCSCF: MCSCF optimized Cartesian coordinates of the electronic states minima and the minimum energy conical intersections between the states; 






Set1_MCSCF_NACV: Initial Conditions and Trajectories of DC-FSSH with NACV and multiconfigurational self-consistent field (MCSCF);




Set2_MCSCF_TDBA: Trajectories of DC-FSSH with TDBA and MCSCF;




Set3_TDDFT_TDBA: Initial Conditions and Trajectories of DC-FSSH with TDBA and time-dependent density functional theory (TDDFT) for excited states and DFT for the ground state;




Set4_MRCI-ODM3_TDBA: Initial Conditions and Trajectories of DC-FSSH with NACV and multireference configuration interaction (MRCI) based on the semiempirical orthogonalization and dispersion corrections method ODM3;




Set5_ADC2_TDBA: Initial Conditions and Trajectories of DC-FSSH with TDBA and algebraic diagrammatic construction to the second-order [ADC(2)] [ADC2-TDBA].



Each Set has its own initial conditions for dynamics (geometry and velocities) sampled from a marginal Wigner distribution of the quantum harmonic oscillator in the electronic ground state equilibrium geometry using the nuclear ensemble approach. 

The initial conditions and dynamics simulations were done using the Newton-X CS suite of programs (version 2.7). MCSCF calculations were carried out using Columbus software (version 7.2.2, Sept. 2022). The DFT and TDDFT calculations were done using ORCA v5.0.4. MRCI-ODM3 semiempirical calculations are performed with MNDO program. ADC(2) calculations are done by using Turbomole v7.6 program.
DOI: 10.5281/zenodo.10662306
title: Prediction Challenge: Simulating Rydberg Photoexcited Cyclobutanone with Surface Hopping Dynamics based on Different Electronic Structure Methods

description: This datasets contains the initial conditions and trajectories for the decoherence-corrected fewest-switch surface hopping (DC-FSSH) dynamics simulations of photo-excited cyclobutanone to the S2 Rydberg state using different electronic structure methods. We performed dynamics simulations using nonadiabatic coupling vectors (NACV) as obtained by solving the time-independent Schrödinger equation and also with approximated time-dependent Baeck-An (TDBA) couplings.  

The repository contains the following five directories: 



Structures_MCSCF: MCSCF optimized Cartesian coordinates of the electronic states minima and the minimum energy conical intersections between the states; 






Set1_MCSCF_NACV: Initial Conditions and Trajectories of DC-FSSH with NACV and multiconfigurational self-consistent field (MCSCF);




Set2_MCSCF_TDBA: Trajectories of DC-FSSH with TDBA and MCSCF;




Set3_TDDFT_TDBA: Initial Conditions and Trajectories of DC-FSSH with TDBA and time-dependent density functional theory (TDDFT) for excited states and DFT for the ground state;




Set4_MRCI-ODM3_TDBA: Initial Conditions and Trajectories of DC-FSSH with NACV and multireference configuration interaction (MRCI) based on the semiempirical orthogonalization and dispersion corrections method ODM3;




Set5_ADC2_TDBA: Initial Conditions and Trajectories of DC-FSSH with TDBA and algebraic diagrammatic construction to the second-order [ADC(2)] [ADC2-TDBA].



Each Set has its own initial conditions for dynamics (geometry and velocities) sampled from a marginal Wigner distribution of the quantum harmonic oscillator in the electronic ground state equilibrium geometry using the nuclear ensemble approach. 

The initial conditions and dynamics simulations were done using the Newton-X CS suite of programs (version 2.7). MCSCF calculations were carried out using Columbus software (version 7.2.2, Sept. 2022). The DFT and TDDFT calculations were done using ORCA v5.0.4. MRCI-ODM3 semiempirical calculations are performed with MNDO program. ADC(2) calculations are done by using Turbomole v7.6 program.
DOI: 10.6084/m9.figshare.14436638.v1
title: Additional file 1 of Genome wide analysis of DNA copy number neutral loss of heterozygosity (CNNLOH) and its relation to gene expression in esophageal squamous cell carcinoma

description: Additional file 1: Figure S1. Definition of LOH/CN blocks within a single sample. (XLS 36 KB)
DOI: 10.6084/m9.figshare.14436644.v1
title: Additional file 3 of Genome wide analysis of DNA copy number neutral loss of heterozygosity (CNNLOH) and its relation to gene expression in esophageal squamous cell carcinoma

description: Additional file 3: Table S1. Comparison of copy number alterations between DNA from blood and microdissected normal tissue. (XLS 18 KB)
DOI: 10.6084/m9.figshare.7097099
title: Additional file 3: of Novel antibodies against GPIbα inhibit pulmonary metastasis by affecting vWF-GPIbα interaction

description: Table S2. Mouse (B) and human (A) GPIbα peptides fragment sequences. (XLSX 43 kb)
DOI: 10.6084/m9.figshare.14436635.v1
title: Additional file of Genome wide analysis of DNA copy number neutral loss of heterozygosity (CNNLOH) and its relation to gene expression in esophageal squamous cell carcinoma

description: Additional file of Genome wide analysis of DNA copy number neutral loss of heterozygosity (CNNLOH) and its relation to gene expression in esophageal squamous cell carcinoma
DOI: 10.6084/m9.figshare.14436635.v5
title: Additional file of Genome wide analysis of DNA copy number neutral loss of heterozygosity (CNNLOH) and its relation to gene expression in esophageal squamous cell carcinoma

description: Additional file of Genome wide analysis of DNA copy number neutral loss of heterozygosity (CNNLOH) and its relation to gene expression in esophageal squamous cell carcinoma
DOI: 10.6084/m9.figshare.7097075
title: Additional file 1: of Novel antibodies against GPIbÎą inhibit pulmonary metastasis by affecting vWF-GPIbÎą interaction

description: Table S1. The screening of hybridoma cell clones. (A) Rat anti-mouse platelet clones and (B) mouse anti-human platelet clones. Binding of clones to GPIb-IX complex was detected in ELISA. GPIb-IX complex was captured by anti-GPIX antibody, which was immobilized in microtiter plates. Supernatant of hybridoma cells were added to the coated wells. The bound clone was detected with HRP-conjugated rabbit anti-rat IgG or rabbit anti-mouse IgG. Effect of clones on BCECF-labeled platelets adherence to tumor cells was recorded by fluorescence plate reader. BCECF-labeled platelets pretreated with supernatant of different hybridoma cells were added into tumor cells coated plates. The adherence between platelets and tumor cells was detected by fluorescence plate reader. (XLSX 36 kb)
DOI: 10.6084/m9.figshare.14436644
title: Additional file 3 of Genome wide analysis of DNA copy number neutral loss of heterozygosity (CNNLOH) and its relation to gene expression in esophageal squamous cell carcinoma

description: Additional file 3: Table S1. Comparison of copy number alterations between DNA from blood and microdissected normal tissue. (XLS 18 KB)
DOI: 10.6084/m9.figshare.20727851.v1
title: Additional file 2 of Primary root response to combined drought and heat stress is regulated via salicylic acid metabolism in maize

description: Additional file 2.
DOI: 10.6084/m9.figshare.20727851
title: Additional file 2 of Primary root response to combined drought and heat stress is regulated via salicylic acid metabolism in maize

description: Additional file 2.
DOI: 10.6084/m9.figshare.20727761
title: Additional file 4 of Transcriptomic and metabolomic profiling of flavonoid biosynthesis provides novel insights into petals coloration in Asian cotton (Gossypium arboreum L.)

description: Additionalfile 4: Table S2. All differentially expressed genes in each comparison group.
DOI: 10.6084/m9.figshare.25226057
title: Supplementary Material for: Long-term Mortality and SGLT2 Inhibitors in Type 2 Diabetes with and without renal impairment: An Observational Cohort Study

description: AAim: Sodium-glucose co-transporter 2 (SGLT2) inhibitors have emerged as a vital part of management of type 2 diabetes, as they have been shown to have both cardiovascular and renal benefits along with an improved survival rate in several randomized clinical trials. We designed a retrospective cohort study to investigate the impact of SGLT2 inhibitors on mortality among type 2 diabetes patients. Methods: Patients with type 2 diabetes who presented to the Dasman Diabetes Institute in Kuwait were followed from January 1st, 2015, until January 20th, 2023. To control for non-random allocation of SGLT2 inhibitors and measured confounders, we performed one-to-one propensity score matching and evaluated outcomes in the matched cohorts using a Cox proportional hazards model. The primary treatment variable was SGLT2 inhibitor use; time to mortality from any cause was used as the outcome of interest. Results: 1551 patients were taking SGLT2 inhibitors, and 1687 patients were not. After propensity score matching, 845 patients were on SGLT2 inhibitors, and 845 patients were not. In post-matching analysis, all-cause mortality was higher among patients who did not take SGLT2 inhibitors compared to patients taking SGLT2 inhibitors (5.2% vs. 2.1%, p=0.0012). The hazard ratio of all-cause mortality in patients taking SGLT2 inhibitors was 0.42 (95% confidence interval [95% CI], 0.24-0.72). Additional adjustment of matching factors did not change the results. Conclusion: This observational study demonstrated substantial long-term reduction in mortality risk among patients with type 2 diabetes treated with SGLT2 inhibitors. This is irrespective of the stage of their renal diseases or GLP1 agonist.
DOI: 10.34740/kaggle/dsv/7343542
title: SPODB: Subject Study of Lateral Vehicle Guidance
DOI: 10.6084/m9.figshare.20727761.v1
title: Additional file 4 of Transcriptomic and metabolomic profiling of flavonoid biosynthesis provides novel insights into petals coloration in Asian cotton (Gossypium arboreum L.)

description: Additionalfile 4: Table S2. All differentially expressed genes in each comparison group.
DOI: 10.6084/m9.figshare.17058735.v1
title: Additional file 2 of Extracellular vesicles derived from hypoxia-preconditioned olfactory mucosa mesenchymal stem cells enhance angiogenesis via miR-612

description: Additional file 2: Table S1. Differentially expressed miRNA(|log2FoldChange|&gt; 2, pvalue &lt; 0.05).
DOI: 10.5281/zenodo.10666421
title: BobRuff Deck is OnFire - Evaluation Data

description: Original data from evaluation of the game "BobRuff in Deck is on Fire".
DOI: 10.5281/zenodo.10666422
title: BobRuff Deck is OnFire - Evaluation Data

description: Original data from evaluation of the game "BobRuff in Deck is on Fire".
DOI: 10.6084/m9.figshare.14436872
title: Additional file 2 of Systematic identification of conserved motif modules in the human genome

description: Additional file 2: Comparison of ChIP-seq data with predicted TFBSs of individual motifs. This file describes the results of the comparisons of the ChIP-seq data with the predicted TFBSs for individual motifs. (XLS 30 KB)
DOI: 10.15468/dl.cjhwz3
title: Occurrence Download

description: A dataset containing 11399 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Système d'Information sur la Nature et les Paysages d'Ile de France - Données du naturaliste Jean-luc Saint-marc provenant de la base de donnée du SINP Île-de-France CETTIA"
 ]
}

 The dataset includes 11399 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0232349-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.qbu43y
title: Occurrence Download

description: A dataset containing 799 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Davallia solida (G.Forst.) Sw."
 ]
}

 The dataset includes 799 records from 30 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0051642-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.w8ss2n
title: Occurrence Download

description: A dataset containing 2 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Nasikabatrachus sahyadrensis Biju & Bossuyt, 2003"
 ]
}

 The dataset includes 2 records from 2 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000861-150811131857512/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.244d36
title: Occurrence Download

description: A dataset containing 10 species occurrences available in GBIF matching the query:
{
 "and" : [
 "StateProvince is Zacatecas",
 "TaxonKey is Coleonyx brevis Stejneger, 1893"
 ]
}

 The dataset includes 10 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0313076-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.z7tuj5
title: Occurrence Download

description: A dataset containing 83940 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Crocodylia",
 "Year 1952-2021"
 ]
}

 The dataset includes 83940 records from 204 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0246215-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.hvd0li
title: Occurrence Download

description: A dataset containing 1472 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Tayassu pecari (Link, 1795)"
 ]
}

 The dataset includes 1472 records from 63 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000861-150912100344238/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nk7uhb
title: Occurrence Download

description: A dataset containing 28 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "Country is Norway",
 "Country is France",
 "Country is United Kingdom of Great Britain and Northern Ireland",
 "Country is Belgium",
 "Country is Germany",
 "Country is Sweden"
 ]
 },
 "Year is less than or equal to 1959",
 "HasCoordinate is true",
 "TaxonKey is Scyliorhinus canicula (Linnaeus, 1758)",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 28 records from 11 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007624-181003121212138/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.477wp7
title: Occurrence Download

description: A dataset containing 1040 species occurrences available in GBIF matching the query:
{
 "DatasetKey" : [
 "is Données de l'Association naturaliste d'étude et de protection des écosystèmes CAUDALIS 2015 Chiroptères, Maculinea, Cistude d'Europe"
 ]
}

 The dataset includes 1040 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0232350-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cwpwh7
title: Occurrence Download

description: A dataset containing 996 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Trochodendraceae"
 ]
}

 The dataset includes 996 records from 50 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0036196-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xfazh7
title: Occurrence Download

description: A dataset containing 61 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Ecuador",
 "TaxonKey is Geochelone nigra (Quoy & Gaimard, 1824)"
 ]
}

 The dataset includes 61 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0029051-220831081235567/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.fwnfla
title: Occurrence Download

description: A dataset containing 70777 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Myanmar",
 "Year 2000-2019"
 ]
}

 The dataset includes 70777 records from 145 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007624-190320150433242/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.67x9be
title: Occurrence Download

description: A dataset containing 104 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Peru",
 "TaxonKey is Enyalioides laticeps (Guichenot, 1855)"
 ]
}

 The dataset includes 104 records from 16 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0039035-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xdnbjv
title: Occurrence Download

description: A dataset containing 3670 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Salvinia ×molesta D.S.Mitch."
 ]
}

 The dataset includes 3670 records from 129 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0250362-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.xapeus
title: Occurrence Download

description: A dataset containing 117 species occurrences available in GBIF matching the query:
{
 "and" : [
 {
 "or" : [
 "BasisOfRecord is Specimen",
 "BasisOfRecord is Living Specimen"
 ]
 },
 "Geometry POLYGON ((-93.515625 20.3034175184893, -97.55859375 10.487811882056695, -88.76953125 8.928487062665504, -79.1015625 15.453680224345835, -87.36328125 22.268764039073968, -93.515625 20.3034175184893))",
 "HasCoordinate is true",
 "TaxonKey is Chamaedorea elegans Mart."
 ]
}

 The dataset includes 117 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000861-171002173027117/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.nm9nx4
title: Occurrence Download

description: A dataset containing 39 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Diplazium splendens Ching"
 ]
}

 The dataset includes 39 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0051646-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.wzmc5b
title: Occurrence Download

description: A dataset containing 64 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "TaxonKey is Lycaon Brookes, 1827"
 ]
}

 The dataset includes 64 records from 14 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0246241-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9hv76h
title: Occurrence Download

description: A dataset containing 16 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Pseudolathra unicolor (Kraatz, 1859)",
 "HasCoordinate is true",
 "Country is Japan",
 "HasGeospatialIssue is false"
 ]
}

 The dataset includes 16 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0311177-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ah6ddp
title: Occurrence Download

description: A dataset containing 203 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "TaxonKey is Salminus brasiliensis (Cuvier, 1816)"
 ]
}

 The dataset includes 203 records from 33 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0049198-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ps3wuf
title: Occurrence Download

description: A dataset containing 176 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Trichogaster lalius (Hamilton, 1822)"
 ]
}

 The dataset includes 176 records from 37 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0249065-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.9qd2fp
title: Occurrence Download

description: A dataset containing 11206 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Loxodonta africana (Blumenbach, 1797)"
 ]
}

 The dataset includes 11206 records from 124 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0397405-210914110416597/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.ru17ma
title: Occurrence Download

description: A dataset containing 4008 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Abies balsamea (L.) Mill."
 ]
}

 The dataset includes 4008 records from 94 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0000861-171025204727650/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.6hrh6w
title: Occurrence Download

description: A dataset containing 108 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Trichogaster labiosa Day, 1877"
 ]
}

 The dataset includes 108 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0249064-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.