cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dl.9xdapu
title: Occurrence Download

description: A dataset containing 57653 species occurrences available in GBIF matching the query:
{
 "and" : [
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 {
 "or" : [
 "TaxonKey is Veniliornis frontalis (Cabanis, 1883)",
 "TaxonKey is Dryobates frontalis (Cabanis, 1883)",
 "TaxonKey is Pseudosaltator rufiventris (d'Orbigny & Lafresnaye, 1837)",
 "TaxonKey is Phrygilus unicolor (d'Orbigny & Lafresnaye, 1837)",
 "TaxonKey is Phrygilus unicolor ultimus Ripley, 1950",
 "TaxonKey is Phrygilus unicolor geospizopsis (Bonaparte, 1853)",
 "TaxonKey is Phrygilus unicolor inca J.T.Zimmer, 1929",
 "TaxonKey is Phrygilus unicolor tucumanus Chapman, 1925",
 "TaxonKey is Phrygilus unicolor unicolor",
 "TaxonKey is Phrygilus unicolor cyaneus Nores & Yzurieta, 1983",
 "TaxonKey is Phrygilus unicolor nivarius (Bangs, 1899)",
 "TaxonKey is Saltator rufiventris d'Orbigny & Lafresnaye, 1837",
 "TaxonKey is Geospizopsis unicolor (d'Orbigny & Lafresnaye, 1837)",
 "TaxonKey is Geospizopsis unicolor tucumana (Chapman, 1925)",
 "TaxonKey is Geospizopsis unicolor cyanea (Nores & Yzurieta, 1983)",
 "TaxonKey is Geospizopsis unicolor unicolor",
 "TaxonKey is Geospizopsis unicolor ultima (Ripley, 1950)",
 "TaxonKey is Geospizopsis unicolor inca (J.T.Zimmer, 1929)",
 "TaxonKey is Geospizopsis unicolor geospizopsis (Bonaparte, 1853)",
 "TaxonKey is Geospizopsis unicolor nivaria (Bangs, 1899)",
 "TaxonKey is Parabuteo leucorrhous (Quoy & Gaimard, 1824)",
 "TaxonKey is Sylviorthorhynchus yanacensis (Carriker, 1933)",
 "TaxonKey is Icterus croconotus (Wagler, 1829)",
 "TaxonKey is Icterus icterus croconotus (Wagler, 1829)",
 "TaxonKey is Icterus croconotus strictifrons Todd, 1924",
 "TaxonKey is Icterus croconotus croconotus",
 "TaxonKey is Zentrygon frenata (Tschudi, 1843)",
 "TaxonKey is Zentrygon frenata margaritae (Blake, G.Hoy & Contino, 1961)",
 "TaxonKey is Zentrygon frenata erythropareia",
 "TaxonKey is Zentrygon frenata bourcieri (Bonaparte, 1855)",
 "TaxonKey is Zentrygon frenata subgrisea (Chapman, 1922)",
 "TaxonKey is Zentrygon frenata frenata",
 "TaxonKey is Celeus galeatus (Temminck, 1822)",
 "TaxonKey is Cyanoloxia brissonii (Lichtenstein & Mhc, 1823)",
 "TaxonKey is Cyanoloxia brissonii sterea (Oberholser, 1901)",
 "TaxonKey is Cyanoloxia brissonii caucae (Chapman, 1912)",
 "TaxonKey is Cyanoloxia brissonii argentina (Sharpe, 1888)",
 "TaxonKey is Cyanoloxia brissonii minor (Cabanis, 1861)",
 "TaxonKey is Antrostomus sericocaudatus Cassin, 1849",
 "TaxonKey is Antrostomus sericocaudatus sericocaudatus",
 "TaxonKey is Antrostomus sericocaudatus mengeli (Dickerman, 1975)"
 ]
 },
 "Year 1998-2019"
 ]
}

 The dataset includes 57653 records from 77 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0237418-200613084148143/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.10866348
title: Human Developing Retina Atlas (Intermediate Data Object)
DOI: 10.5281/zenodo.10866349
title: Human Developing Retina Atlas (Intermediate Data Object)
DOI: 10.15468/dl.f6yy4h
title: Occurrence Download

description: A dataset listing the 999551278 species recorded in GBIF matching the query:
{
 "TaxonKey" : [
 "is Animalia"
 ]
}

 The dataset's 999551278 records were derived from 16549 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0014106-190415153152247/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.25574/31964
title: Chandra X-ray Observatory ObsId 31964

description: The sounds of feedback: deep and wide imaging of the cool core of the Perseus cluster
DOI: 10.25574/42006
title: Chandra X-ray Observatory ObsId 42006
DOI: 10.60884/5eap06
title: Deletion mutant CAT-CBM of chitinase MmChi60

description: Raw diffraction images for a crystal of deletion mutant of chitinase Chi60 from a psychrophilic bacterium Moritella marina. The mutant consists of the catalytic domain joined directly to a chitin-binding module (CBM). Two Ig-like domains had been deleted.
DOI: 10.25574/43475
title: Chandra X-ray Observatory ObsId 43475
DOI: 10.25574/43481
title: Chandra X-ray Observatory ObsId 43481
DOI: 10.15468/dl.wjzhtq
title: Occurrence Download

description: A dataset containing 205899 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Asia",
 "TaxonKey is Euodice malabarica (Linnaeus, 1758)"
 ]
}

 The dataset includes 205899 records from 55 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047868-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.34740/kaggle/dsv/10289477
title: China - External Debt
DOI: 10.15468/dl.5x9k8f
title: Occurrence Download

description: A dataset containing 20 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Specimen)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Nolana ramosissima I.M.Johnst."
 ]
}

 The dataset includes 20 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047869-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.14552954
title: E-COMMERCE VS TRADITIONAL RETAIL MARKET: HOW ONLINE SHOPPING IS ENHANCING AND TAKING THE DOMINANCE IN THE RETAIL MARKET?
DOI: 10.5281/zenodo.14552955
title: E-COMMERCE VS TRADITIONAL RETAIL MARKET: HOW ONLINE SHOPPING IS ENHANCING AND TAKING THE DOMINANCE IN THE RETAIL MARKET?
DOI: 10.5281/zenodo.14552963
title: AI IN SALES OPTIMIZATION & AUTOMATIZATION
DOI: 10.5281/zenodo.14552964
title: AI IN SALES OPTIMIZATION & AUTOMATIZATION
DOI: 10.5281/zenodo.14552965
title: THE POSITIVE ROLE OF EMPLOYEE WELL-BEING IN                                                                   COMPETITIVE MARKET
DOI: 10.5281/zenodo.14552966
title: THE POSITIVE ROLE OF EMPLOYEE WELL-BEING IN                                                                   COMPETITIVE MARKET
DOI: 10.5281/zenodo.14515878
title: L-moments reveal the scales of momentum transport in dense canopy flows

description: The MATLAB data files (.mat) contain the U (streamwsie), V (cross-stream), and W (vertical) velocity components after carrying out double coordinate rotation. The fluctuations can be computed through either linear detrending or simply by removing the mean. The RSL datafiles are GOAMAZON_NN_data.mat (GoAmazon) and DF_NN_data.mat (Duke Forest). The ASL datafile is SLTEST_NN_Data.mat (SLTEST). For the GoAmazon and SLTEST datasets, z_AMA and z_h indicate the measurement heights. The lowest height is indicated by index 1 while the topmost height by index 9. 

The code DurPN_fast.m can be used to compute the N_p statistics either for u or Delta u signals. The code momentum_quadrant.m can be used to compute the N_p statistics separately for each of the four different quadrants. The codes LegendreShiftPoly.m and lmom.m need to be used together to estimate the L-moments.

For carrying out the wavelet coherence analysis, the following commands are useful:

[wavew_ref,period,scale,~]=wavelet(w_ref,0.05,1,0.25,0.1,-1,'MORLET',6);

[wavew,~,~,~]=wavelet(w,0.05,1,0.25,0.1,-1,'MORLET',6);

where w_ref is the vertical velocity signal at canopy top and w is the signal at any other height.

To generate the wavelet cross scalogram for a particular 30-min run, one can use:

w1=squeeze(squeeze(w(:,1,10)));

u1=squeeze(squeeze(u(:,1,10)));

wtc(u1,w1,'MonteCarloCount',0,'ArrowDensity',[50 50])

The wavelet codes are taken from: 

Grinsted, A., Moore, J. C., & Jevrejeva, S. (2004). Application of the cross wavelet transform and wavelet coherence to geophysical time series. Nonlinear processes in geophysics, 11(5/6), 561-566.

Please contact subharthi.chowdhuri@luke.fi for any questions.
DOI: 10.5281/zenodo.14515877
title: L-moments reveal the scales of momentum transport in dense canopy flows

description: The MATLAB data files (.mat) contain the U (streamwsie), V (cross-stream), and W (vertical) velocity components after carrying out double coordinate rotation. The fluctuations can be computed through either linear detrending or simply by removing the mean. The RSL datafiles are GOAMAZON_NN_data.mat (GoAmazon) and DF_NN_data.mat (Duke Forest). The ASL datafile is SLTEST_NN_Data.mat (SLTEST). For the GoAmazon and SLTEST datasets, z_AMA and z_h indicate the measurement heights. The lowest height is indicated by index 1 while the topmost height by index 9. 

The code DurPN_fast.m can be used to compute the N_p statistics either for u or Delta u signals. The code momentum_quadrant.m can be used to compute the N_p statistics separately for each of the four different quadrants. The codes LegendreShiftPoly.m and lmom.m need to be used together to estimate the L-moments.

For carrying out the wavelet coherence analysis, the following commands are useful:

[wavew_ref,period,scale,~]=wavelet(w_ref,0.05,1,0.25,0.1,-1,'MORLET',6);

[wavew,~,~,~]=wavelet(w,0.05,1,0.25,0.1,-1,'MORLET',6);

where w_ref is the vertical velocity signal at canopy top and w is the signal at any other height.

To generate the wavelet cross scalogram for a particular 30-min run, one can use:

w1=squeeze(squeeze(w(:,1,10)));

u1=squeeze(squeeze(u(:,1,10)));

wtc(u1,w1,'MonteCarloCount',0,'ArrowDensity',[50 50])

The wavelet codes are taken from: 

Grinsted, A., Moore, J. C., & Jevrejeva, S. (2004). Application of the cross wavelet transform and wavelet coherence to geophysical time series. Nonlinear processes in geophysics, 11(5/6), 561-566.

Please contact subharthi.chowdhuri@luke.fi for any questions.
DOI: 10.5281/zenodo.14552977
title: THE ROLE OF BRANDING IN SMALL BUSINESS GROWTH
DOI: 10.5281/zenodo.14552978
title: THE ROLE OF BRANDING IN SMALL BUSINESS GROWTH
DOI: 10.15468/dl.4cjpj2
title: Occurrence Download

description: A dataset containing 303 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Specimen)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Nolana crassulifolia Kunze ex Walp."
 ]
}

 The dataset includes 303 records from 16 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047870-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.14552985
title: О ЕДИНСТВЕННОСТИ РЕШЕНИЯ КРАЕВЫХ ЗАДАЧ С НЕЛОКАЛЬНЫМ УСЛОВИЕМ НА ХАРАКТЕРИСТИКАХ, ЛЕЖАЩИХ В РАЗНЫХ ПОЛУПЛОСКОСТЯХ
DOI: 10.5281/zenodo.14552986
title: О ЕДИНСТВЕННОСТИ РЕШЕНИЯ КРАЕВЫХ ЗАДАЧ С НЕЛОКАЛЬНЫМ УСЛОВИЕМ НА ХАРАКТЕРИСТИКАХ, ЛЕЖАЩИХ В РАЗНЫХ ПОЛУПЛОСКОСТЯХ
DOI: 10.15468/dl.dhwqv7
title: Occurrence Download

description: A dataset containing 34 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Specimen)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Nolana werdermannii I.M.Johnst."
 ]
}

 The dataset includes 34 records from 1 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047871-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.cx4hb3
title: Occurrence Download

description: A dataset containing 27 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Continent is Asia",
 "TaxonKey is Ianthocincla sannio Swinhoe, 1867"
 ]
}

 The dataset includes 27 records from 3 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047872-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.6084/m9.figshare.28090595
title: bank_survey_formatted.csv

description: <br>**1. Bank Survey Formatted Dataset (bank_survey_formatted.csv)**This dataset presents the survey responses in a human-readable, formatted version with categorical variables properly labeled. It contains 580 observations with the following variables:<br>- ID: Unique identifier for each respondent (Integer: 1-580)- Age: Respondent's age in years (Range: 18-65)- Education: Educational attainment categorized into five levels (High School, Diploma, Bachelor's Degree, Master's Degree, Doctorate)- Income: Annual income in USD, formatted with dollar signs and commas (e.g., "$45,000")- ValueAddedServices: Perception of bank's additional services (5-point Likert: Strongly Disagree to Strongly Agree)- Reputation: Assessment of bank's reputation (5-point Likert: Strongly Disagree to Strongly Agree)- PerceivedCosts: Evaluation of banking costs (5-point Likert: Very Low to Very High)- PerceivedRisk: Assessment of banking risks (5-point Likert: Very Low to Very High)- PreferredBank: Customer's bank choice (Categorical: Public Bank or Private Bank)<br>This version is ideal for:- Data visualization- Report generation- Stakeholder presentations- Descriptive statistics<br>**2. Bank Survey Numeric Dataset (bank_survey_numeric.csv)**This dataset contains the same information but in numeric format, optimized for statistical analysis. It includes 580 observations with these variables:<br>- ID: Unique identifier (Integer: 1-580)- Age: Numeric age (Integer: 18-65)- Education: Numeric education level (1=High School, 2=Diploma, 3=Bachelor's, 4=Master's, 5=Doctorate)- Income: Raw income values without formatting (Integer)- ValueAddedServices: Numeric Likert responses (1-5)- Reputation: Numeric Likert responses (1-5)- PerceivedCosts: Numeric Likert responses (1-5)- PerceivedRisk: Numeric Likert responses (1-5)- PreferredBank: Binary outcome (0=Public Bank, 1=Private Bank)<br>This version is optimal for:- Statistical modeling- Binary logistic regression- Correlation analysis- Machine learning applicationsBoth datasets maintain consistent information but serve different purposes in the analysis pipeline. The formatted version enhances readability and presentation, while the numeric version facilitates statistical computations and modeling. Together, they provide a complete framework for analyzing customer bank preferences while maintaining data integrity and analytical flexibility.
DOI: 10.5281/zenodo.14552993
title: ТАФСИР ИЛМИНИНГ ЁЗИЛИШИ ВА РИВОЖЛАНИШИ
DOI: 10.5281/zenodo.14552994
title: ТАФСИР ИЛМИНИНГ ЁЗИЛИШИ ВА РИВОЖЛАНИШИ
DOI: 10.5281/zenodo.14553000
title: KOREYS TILINI O'QITISHDA YANGI SO'ZLARNI YODLASHNING INTERFAOL USULLARI.
DOI: 10.5281/zenodo.14553001
title: KOREYS TILINI O'QITISHDA YANGI SO'ZLARNI YODLASHNING INTERFAOL USULLARI.
DOI: 10.21985/n2-hdcc-tp85
title: Lower Limits on Scalar Ultralight Dark Matter from Optical Cavities
DOI: 10.15468/dl.hwczvv
title: Occurrence Download

description: A dataset containing 52 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Specimen)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Nolana peruviana (Gaudich.) I.M.Johnst."
 ]
}

 The dataset includes 52 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047873-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.8t693e
title: Occurrence Download

description: A dataset containing 42 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is one of (Human Observation, Specimen)",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "OccurrenceStatus is Present",
 "TaxonKey is Heliotropium chenopodiaceum (A.DC.) Gay"
 ]
}

 The dataset includes 42 records from 10 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047874-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.15468/dl.3rbvpp
title: Occurrence Download

description: A dataset containing 2238 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Spain",
 "HasCoordinate is true",
 "HasGeospatialIssue is false",
 "License is one of (CC0 1.0, CC-BY 4.0)",
 "TaxonKey is Meles meles (Linnaeus, 1758)"
 ]
}

 The dataset includes 2238 records from 13 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0047875-241126133413365/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.5281/zenodo.14544049
title: MPI-driven reduced-Mediterranean RegCM5-BATS CP paleoclimate simulations

description: This dataset comprises five convection-permitting (CP) 10-year experiments, including paleoclimate simulations, conducted using the Regional Climate Model, RegCM5. The model is configured with the BATS land surface scheme and driven by CMIP6 MPI-ESM1-2-LR model data. The five experiments are: historical (1995-2004); Pre-Industrial (1850-1859); Year 1000 (1000-1009); Mid-Holocene (1241-1250*); Last Glacial Maximum (2090-2099*). [*Note: years marked with * do not correspond to the actual year.]

The dataset includes the namelists for the intermediate 0.44° extra-European and 0.11° EURO-CORDEX simulations, as well as the high-resolution 0.03° CP simulation over a reduced Mediterranean domain. The provided NetCDF files contain the fixed orography variable and daily outputs of precipitation, near-surface air temperature, and surface wind speed for all five simulations.

This dataset is evaluated in the upcoming study “Evaluation of Convection-Permitting Paleoclimate Simulations with Climate-Driven Land-Use Mapping for the Central Mediterranean,” which is currently in preparation.

The corresponding evaluation simulation can be accessed at: https://doi.org/10.5281/zenodo.14537964.

This dataset is part of the Marie Skłodowska-Curie Actions Postdoctoral Fellowship project PALEOSIM: https://www.um.edu.mt/projects/paleosim/ ; https://doi.org/10.3030/101062427.

Funded by the European Union. Views and opinions expressed are however those of the authors only and do not necessarily reflect those of the European Union or Marie Skłodowska-Curie Actions. Neither the European Union nor the granting authority can be held responsible for them.
DOI: 10.6084/m9.figshare.27054161
title: Structural, Fukui, non-covalent analysis, molecular docking, free energy landscapes, and principle component analysis of biological active 1,8-naphthalic anhydride

description: The present investigation involved the utilization of density functional theory to quantum chemical estimates and vibrational spectral evaluation of 1,8-Naphthalic anhydride (NTAH). Our investigation includes optimizing molecular structure, analyzing natural bond orbitals analysis and determining natural charges. Molecular electrostatic potential investigation allowed us to classify both electrophilic and nucleophilic sites. In order to comprehend NTAH's chemical reactivity and stability, nous additionally evaluated the highest occupied molecular orbital to lowest unoccupied molecular orbital energies. Additionally, we investigated how the solvent affected the kinetic stability, responsiveness, and electrical characteristics of NTAH in solvent and gas. Noncovalent contacts were investigated using Hirshfeld surface methodology. Furthermore, we assessed NTAH’s biological function capability and drug-likeness using molecular docking. Comparing NTAH’s energy gap in water (3.962 eV) against gas (4.065 eV), DMSO (3.964 eV), and methanol (3.965 eV), quantum characteristics showed that NTAH was more reactive in water. Since NTAH complied with Lipinski’s rule of five experiments exhibited good drug-likeness and bioavailability. Promising binding affinities of −6.16, −5.8, −5.5, −6.24, and −5.92 kcal/mol were observed in molecular docking tests toward proteins 5X5D, 6ZXO, 6OJU, 1HW3, and 6K7Q indicating possible anticancer chemotherapeutic efficacy against these proteins.
DOI: 10.6084/m9.figshare.27054161.v1
title: Structural, Fukui, non-covalent analysis, molecular docking, free energy landscapes, and principle component analysis of biological active 1,8-naphthalic anhydride

description: The present investigation involved the utilization of density functional theory to quantum chemical estimates and vibrational spectral evaluation of 1,8-Naphthalic anhydride (NTAH). Our investigation includes optimizing molecular structure, analyzing natural bond orbitals analysis and determining natural charges. Molecular electrostatic potential investigation allowed us to classify both electrophilic and nucleophilic sites. In order to comprehend NTAH's chemical reactivity and stability, nous additionally evaluated the highest occupied molecular orbital to lowest unoccupied molecular orbital energies. Additionally, we investigated how the solvent affected the kinetic stability, responsiveness, and electrical characteristics of NTAH in solvent and gas. Noncovalent contacts were investigated using Hirshfeld surface methodology. Furthermore, we assessed NTAH’s biological function capability and drug-likeness using molecular docking. Comparing NTAH’s energy gap in water (3.962 eV) against gas (4.065 eV), DMSO (3.964 eV), and methanol (3.965 eV), quantum characteristics showed that NTAH was more reactive in water. Since NTAH complied with Lipinski’s rule of five experiments exhibited good drug-likeness and bioavailability. Promising binding affinities of −6.16, −5.8, −5.5, −6.24, and −5.92 kcal/mol were observed in molecular docking tests toward proteins 5X5D, 6ZXO, 6OJU, 1HW3, and 6K7Q indicating possible anticancer chemotherapeutic efficacy against these proteins.
DOI: 10.6084/m9.figshare.27170225.v1
title: Molecular insights into 5-hydroxymethylfurfural: a computational, spectroscopic, and docking investigation

description: The quantum chemical properties of 5-hydroxymethylfurfural were investigated using Density Functional Theory alongside vibrational spectroscopy. Key outcomes included optimizing molecular structure, vibrational frequencies, and various molecular parameters. By comparing DFT results with experimental infrared spectra, molecular motion was clarified. Reactive sites were identified through Molecular Electrostatic Potential and Fukui function analyses. Hirshfeld surface analysis revealed insights into the crystal structure’s intermolecular interactions and hydrogen bonding. Time-dependent Density Functional Theory combined with the Polarizable Continuum Model provided Ultraviolet spectra, highlighting charge transfer between the highest occupied and lowest unoccupied molecular orbitals. The compound’s electronegativity (4.7239) and electron affinity were assessed. Biological studies, including drug-likeness evaluations and molecular docking, also demonstrated potential physiological benefits, mainly through the compound’s low binding energy. A 100-nanosecond molecular dynamics simulation of the 5-HMF-4LB4 complex revealed its stability and dynamic behavior through analyses of Root Mean Square Deviation, Root Mean Square Fluctuation, hydrogen bonding, Solvent Accessible Surface Area, and radius of gyration.