cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.14876211.v1
title: Equilibrium geometries of 6-AIH+

description: This dataset contains four XYZ files corresponding to the equilibrium geometries of 6-AIH+ molecule calculated in the ground-state S0, and also in the three next excited state surfaces, S1, S2 and S3.
DOI: 10.6084/m9.figshare.14875818.v2
title: Equilibrium geometries of 7-AIH+ (cc-pVDZ)

description: This dataset contains four XYZ files corresponding to the equilibrium geometries of 7-AIH+ molecule calculated in the ground-state S0, and also in the three next excited state surfaces, S1, S2 and S3. The molecular geometries were optimized using the MP2/cc-pVDZ method for the ground-state surface and with RI-ADC(2)/cc-pVDZ method in the case of excited-state surfaces.
DOI: 10.6084/m9.figshare.14875818
title: Equilibrium geometries of 7-AIH+ (cc-pVDZ)

description: This dataset contains four XYZ files corresponding to the equilibrium geometries of 7-AIH+ molecule calculated in the ground-state S0, and also in the three next excited state surfaces, S1, S2 and S3. The molecular geometries were optimized using the MP2/cc-pVDZ method for the ground-state surface and with RI-ADC(2)/cc-pVDZ method in the case of excited-state surfaces.
DOI: 10.6084/m9.figshare.14875818.v1
title: Equilibrium geometries of 7-AIH+

description: This dataset contains four XYZ files corresponding to the equilibrium geometries of 7-AIH+ molecule calculated in the ground-state S0, and also in the three next excited state surfaces, S1, S2 and S3.
DOI: 10.6084/m9.figshare.14823879
title: Pairwise distance descriptor for 7-AIH+ (cc-pVDZ)

description: This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 7-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.
DOI: 10.6084/m9.figshare.14823879.v2
title: Pairwise distance descriptor for 7-AIH+ (cc-pVDZ)

description: This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 7-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.
DOI: 10.6084/m9.figshare.14823879.v1
title: Pairwise distance descriptor for 7-AIH+

description: This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 7-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.
DOI: 10.6084/m9.figshare.14823825
title: Pairwise distance descriptor for 6-AIH+ (cc-pVDZ)

description: This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 6-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.
DOI: 10.6084/m9.figshare.14823825.v1
title: Pairwise distance descriptor for 6-AIH+

description: This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 6-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.
DOI: 10.6084/m9.figshare.14823492
title: Quantum chemical properties of 7-AIH+ (cc-pVDZ)

description: Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of available properties include:<br><br>- Potential energy for the ground-state surface (S0)- Total energy of the system (Ekin + Epot)- Energy gaps between the different state surfaces (DE10, DE20, DE30, and DE21)<br>- Oscillator strength for electronic transitions (f01, f02, and f03)<br>- Population of each state (Pop0, Pop1, Pop2, and Pop3)<br><br>In addition, there is one column with the trajectory identifier (TRAJ = {1..50}) and another column with the time line of the NAMD simulation. Two binary columns were also added to identify the hopping points between states (Hops_S21 and Hops_S32).
DOI: 10.6084/m9.figshare.14823492.v2
title: Quantum chemical properties of 7-AIH+ (cc-pVDZ)

description: Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of available properties include:<br><br>- Potential energy for the ground-state surface (S0)- Total energy of the system (Ekin + Epot)- Energy gaps between the different state surfaces (DE10, DE20, DE30, and DE21)<br>- Oscillator strength for electronic transitions (f01, f02, and f03)<br>- Population of each state (Pop0, Pop1, Pop2, and Pop3)<br><br>In addition, there is one column with the trajectory identifier (TRAJ = {1..50}) and another column with the time line of the NAMD simulation. Two binary columns were also added to identify the hopping points between states (Hops_S21 and Hops_S32).
DOI: 10.6084/m9.figshare.14823492.v1
title: Quantum chemical properties of 7-AIH+

description: Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of available properties include:<br><br>- Potential energy for the ground-state surface (S0)- Total energy of the system (Ekin + Epot)- Energy gaps between the different state surfaces (DE10, DE20, DE30, and DE21)<br>- Oscillator strength for electronic transitions (f01, f02, and f03)<br>- Population of each state (Pop0, Pop1, Pop2, and Pop3)<br><br>In addition, there is one column with the trajectory identifier (TRAJ = {1..50}) and another column with the time line of the NAMD simulation. Two binary columns were also added to identify the hopping points between states (Hops_S21 and Hops_S32).
DOI: 10.6084/m9.figshare.14823414
title: Quantum chemical properties of 6-AIH+ (cc-pVDZ)

description: Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of available properties include:<br><br>- Potential energy for the ground-state surface (S0)- Total energy of the system (Ekin + Epot)- Energy gaps between the different state surfaces (DE10, DE20, DE30, and DE21)<br>- Oscillator strength for electronic transitions (f01, f02, and f03)<br>- Population of each state (Pop0, Pop1, Pop2, and Pop3)<br><br>In addition, there is one column with the trajectory identifier (TRAJ = {1..50}) and another column with the time line of the NAMD simulation. Two binary columns were also added to identify the hopping points between states (Hops_S21 and Hops_S32).
DOI: 10.6084/m9.figshare.14823414.v2
title: Quantum chemical properties of 6-AIH+ (cc-pVDZ)

description: Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of available properties include:<br><br>- Potential energy for the ground-state surface (S0)- Total energy of the system (Ekin + Epot)- Energy gaps between the different state surfaces (DE10, DE20, DE30, and DE21)<br>- Oscillator strength for electronic transitions (f01, f02, and f03)<br>- Population of each state (Pop0, Pop1, Pop2, and Pop3)<br><br>In addition, there is one column with the trajectory identifier (TRAJ = {1..50}) and another column with the time line of the NAMD simulation. Two binary columns were also added to identify the hopping points between states (Hops_S21 and Hops_S32).
DOI: 10.6084/m9.figshare.14823414.v1
title: Quantum chemical properties of 6-AIH+

description: Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of available properties include:<br><br>- Potential energy for the ground-state surface (S0)- Total energy of the system (Ekin + Epot)- Energy gaps between the different state surfaces (DE10, DE20, DE30, and DE21)<br>- Oscillator strength for electronic transitions (f01, f02, and f03)<br>- Population of each state (Pop0, Pop1, Pop2, and Pop3)<br><br>In addition, there is one column with the trajectory identifier (TRAJ = {1..50}) and another column with the time line of the NAMD simulation. Two binary columns were also added to identify the hopping points between states (Hops_S21 and Hops_S32).
DOI: 10.6084/m9.figshare.14823357
title: Internal coordinates for 7-AIH+ (cc-pVDZ)

description: Structured dataset containing the Z-Matrix representation of the molecular geometries of protonated 7-azaindole extracted from 50 NAMD trajectories. The Z-Matrices are represented as flattened vectors with 42 columns, where 15 correspond to bond lengths, 14 correspond to angles, and the last 13 columns contains the dihedral angles. The geometries extracted from the 50 trajectories where stacked to build a single dataset.
DOI: 10.6084/m9.figshare.14823357.v2
title: Internal coordinates for 7-AIH+ (cc-pVDZ)

description: Structured dataset containing the Z-Matrix representation of the molecular geometries of protonated 7-azaindole extracted from 50 NAMD trajectories. The Z-Matrices are represented as flattened vectors with 42 columns, where 15 correspond to bond lengths, 14 correspond to angles, and the last 13 columns contains the dihedral angles. The geometries extracted from the 50 trajectories where stacked to build a single dataset.
DOI: 10.6084/m9.figshare.14823357.v1
title: Internal coordinates (ZMAT) for 7-AIH+

description: Structured dataset containing the Z-Matrix representation of the molecular geometries of protonated 7-azaindole extracted from 50 NAMD trajectories. The Z-Matrices are represented as flattened vectors with 42 columns, where 15 correspond to bond lengths, 14 correspond to angles, and the last 13 columns contains the dihedral angles. The geometries extracted from the 50 trajectories where stacked to build a single dataset.
DOI: 10.6084/m9.figshare.14823321
title: Internal coordinates for 6-AIH+ (cc-pVDZ)

description: Structured dataset containing the Z-Matrix representation of the molecular geometries of the protonated 6-azaindole molecule extracted from 50 NAMD trajectories. The Z-Matrices are represented as flattened vectors with 42 columns, where 15 correspond to bond lengths, 14 correspond to angles, and the last 13 columns contains the dihedral angles. The geometries extracted from the 50 trajectories where stacked to build a single dataset.
DOI: 10.6084/m9.figshare.14823321.v2
title: Internal coordinates for 6-AIH+ (cc-pVDZ)

description: Structured dataset containing the Z-Matrix representation of the molecular geometries of the protonated 6-azaindole molecule extracted from 50 NAMD trajectories. The Z-Matrices are represented as flattened vectors with 42 columns, where 15 correspond to bond lengths, 14 correspond to angles, and the last 13 columns contains the dihedral angles. The geometries extracted from the 50 trajectories where stacked to build a single dataset.
DOI: 10.6084/m9.figshare.14823321.v1
title: Internal coordinates (ZMAT) for 6-AIH+

description: Structured dataset containing the Z-Matrix representation of the molecular geometries of the protonated 6-azaindole molecule extracted from 50 NAMD trajectories. The Z-Matrices are represented as flattened vectors with 42 columns, where 15 correspond to bond lengths, 14 correspond to angles, and the last 13 columns contains the dihedral angles. The geometries extracted from the 50 trajectories where stacked to build a single dataset.
DOI: 10.6084/m9.figshare.14823225
title: Root-mean-squared deviation for 6-AIH+ (cc-pVDZ)

description: This dataset contains the <i>root-mean-squared deviation</i> (RMSD) calculated between the geometries collected from each frame of the NAMD simulation and the equilibrium geometries at the minimum of each surface state (S0, S1, S2 and S3). Before calculating the RMSD, the Kabsch algorithm is applied to find the best alignment for each pair of molecular geometries.
DOI: 10.6084/m9.figshare.14823225.v2
title: Root-mean-squared deviation for 6-AIH+ (cc-pVDZ)

description: This dataset contains the <i>root-mean-squared deviation</i> (RMSD) calculated between the geometries collected from each frame of the NAMD simulation and the equilibrium geometries at the minimum of each surface state (S0, S1, S2 and S3). Before calculating the RMSD, the Kabsch algorithm is applied to find the best alignment for each pair of molecular geometries.
DOI: 10.6084/m9.figshare.14823225.v1
title: Root-mean-squared deviation for 6-AIH+

description: This dataset contains the <i>root-mean-squared deviation</i> (RMSD) calculated between the geometries collected from each frame of the NAMD simulation and the equilibrium geometries at the minimum of each surface state (S0, S1, S2 and S3). Before calculating the RMSD, the Kabsch algorithm is applied to find the best alignment for each pair of molecular geometries.
DOI: 10.6084/m9.figshare.14823147
title: Root-mean-squared deviation for 7-AIH+ (cc-pVDZ)

description: This dataset contains the <i>root-mean-squared deviation</i> (RMSD) calculated between the geometries collected from each frame of the NAMD simulation and the equilibrium geometries at the minimum of each surface state (S0, S1, S2 and S3). Before calculating the RMSD, the Kabsch algorithm is applied to find the best alignment for each pair of molecular geometries.
DOI: 10.6084/m9.figshare.14823147.v2
title: Root-mean-squared deviation for 7-AIH+ (cc-pVDZ)

description: This dataset contains the <i>root-mean-squared deviation</i> (RMSD) calculated between the geometries collected from each frame of the NAMD simulation and the equilibrium geometries at the minimum of each surface state (S0, S1, S2 and S3). Before calculating the RMSD, the Kabsch algorithm is applied to find the best alignment for each pair of molecular geometries.
DOI: 10.6084/m9.figshare.14823147.v1
title: Root-mean-squared deviation for 7-AIH+

description: This dataset contains the <i>root-mean-squared deviation</i> (RMSD) calculated between the geometries collected from each frame of the NAMD simulation and the equilibrium geometries at the minimum of each surface state (S0, S1, S2 and S3). Before calculating the RMSD, the Kabsch algorithm is applied to find the best alignment for each pair of molecular geometries.
DOI: 10.6084/m9.figshare.14823057
title: Cartesian coordinates of 6-AIH+ (cc-pVDZ)

description: This dataset contains all the XYZ coordinates of the protonated 6-azaindole molecule extracted from NAMD simulations. The molecular geometries are represented as flattened vectors with 3<i>N</i> columns, where N = 16 is the number of atoms. Each row of the dataset correspond to a frame of the dynamics for each one of the 50 simulated trajectories. The geometries extracted from the 50 trajectories where stacked to build the dataset.
DOI: 10.6084/m9.figshare.14823057.v2
title: Cartesian coordinates of 6-AIH+ (cc-pVDZ)

description: This dataset contains all the XYZ coordinates of the protonated 6-azaindole molecule extracted from NAMD simulations. The molecular geometries are represented as flattened vectors with 3<i>N</i> columns, where N = 16 is the number of atoms. Each row of the dataset correspond to a frame of the dynamics for each one of the 50 simulated trajectories. The geometries extracted from the 50 trajectories where stacked to build the dataset.
DOI: 10.6084/m9.figshare.14823057.v1
title: Cartesian coordinates of 6-AIH+

description: This dataset contains all the XYZ coordinates of the protonated 6-azaindole molecule extracted from NAMD simulations. The molecular geometries are represented as flattened vectors with 3<i>N</i> columns, where N = 16 is the number of atoms. Each row of the dataset correspond to a frame of the dynamics for each one of the 50 simulated trajectories. The geometries extracted from the 50 trajectories where stacked to build the dataset.
DOI: 10.6084/m9.figshare.14823126
title: Cartesian coordinates of 7-AIH+ (cc-pVDZ)

description: This dataset contains all the XYZ coordinates of the protonated 7-azaindole molecule extracted from NAMD simulations. The molecular geometries are represented as flattened vectors with 3<i>N</i> columns, where N = 16 is the number of atoms. Each row of the dataset correspond to a frame of the dynamics for each one of the 50 simulated trajectories. The geometries extracted from the 50 trajectories where stacked to build the dataset.
DOI: 10.6084/m9.figshare.14823126.v2
title: Cartesian coordinates of 7-AIH+ (cc-pVDZ)

description: This dataset contains all the XYZ coordinates of the protonated 7-azaindole molecule extracted from NAMD simulations. The molecular geometries are represented as flattened vectors with 3<i>N</i> columns, where N = 16 is the number of atoms. Each row of the dataset correspond to a frame of the dynamics for each one of the 50 simulated trajectories. The geometries extracted from the 50 trajectories where stacked to build the dataset.
DOI: 10.6084/m9.figshare.14823126.v1
title: Cartesian coordinates of 7-AIH+

description: This dataset contains all the XYZ coordinates of the protonated 7-azaindole molecule extracted from NAMD simulations. The molecular geometries are represented as flattened vectors with 3<i>N</i> columns, where N = 16 is the number of atoms. Each row of the dataset correspond to a frame of the dynamics for each one of the 50 simulated trajectories. The geometries extracted from the 50 trajectories where stacked to build the dataset.
DOI: 10.15161/oar.it/74476
title: CovidStat project data

description: This record contains the daily updated data of the CovidStat project. CovidStat is a project carried out by the CovidStat Working Group at INFN, whose creation was promoted within the Italian National Institute of Nuclear Physics with the aim of making a statistical analysis of the data provided daily by the Civil Protection on the spread of the pandemic in Italy. CovidStat data can interactively be browsed at https://covid19.infn.it.
description: The software to process this Root TTree is in the related identifier. Be sure to use the right corresponding version, based on the data in which Root TTree was generated.
DOI: 10.5281/zenodo.4590258
title: Aoife Daly & Ian Tyers 2022. The sources of Baltic oak. Journal of Archaeological Science 139, 105550, https://doi.org/10.1016/j.jas.2022.105550

description: Past trade in oak from the lands to the east and south of the Baltic Sea was extraordinary in that it dominated the Northern European market for specialized oak products for many centuries. Equally extraordinary is the fact that since the 1980s, when a large corpus of dendrochronological data from artworks was demonstrated to represent the material evidence for this past trade, we, until now, have not been able to pinpoint where, in this large region, the trees for this trade grew. Through our analysis we can now present the likely sources of three major timber groups in this material, and significantly, the new chronologies that we make available here, will be the key foundation for dating and identifying provenance of Baltic oak, for tree-ring research long into the future.
description: when using this dataset you must cite its associated publication: Daly, Aoife and Tyers, Ian, 2022. The sources of Baltic oak. Journal of Archaeological Science 139, 105550, https://doi.org/10.1016/j.jas.2022.105550
description: {"references": ["Aoife Daly & Ian Tyers, 2021. The sources of Baltic oak? Journal of Archaeological Science doi:"]}
DOI: 10.5281/zenodo.4590257
title: Aoife Daly & Ian Tyers 2022. The sources of Baltic oak. Journal of Archaeological Science 139, 105550, https://doi.org/10.1016/j.jas.2022.105550

description: Past trade in oak from the lands to the east and south of the Baltic Sea was extraordinary in that it dominated the Northern European market for specialized oak products for many centuries. Equally extraordinary is the fact that since the 1980s, when a large corpus of dendrochronological data from artworks was demonstrated to represent the material evidence for this past trade, we, until now, have not been able to pinpoint where, in this large region, the trees for this trade grew. Through our analysis we can now present the likely sources of three major timber groups in this material, and significantly, the new chronologies that we make available here, will be the key foundation for dating and identifying provenance of Baltic oak, for tree-ring research long into the future.
description: when using this dataset you must cite its associated publication: Daly, Aoife and Tyers, Ian, 2022. The sources of Baltic oak. Journal of Archaeological Science 139, 105550, https://doi.org/10.1016/j.jas.2022.105550
description: {"references": ["Aoife Daly & Ian Tyers, 2021. The sources of Baltic oak? Journal of Archaeological Science doi:"]}
DOI: 10.6084/m9.figshare.19091390
title: Pairwise distance descriptor for 7-AIH+ (aug-cc-pVDZ)

description: This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 7-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.
DOI: 10.6084/m9.figshare.19091396.v1
title: Pairwise distance descriptor for 6-AIH+ (aug-cc-pVDZ)

description: This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 6-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.
DOI: 10.6084/m9.figshare.19091396
title: Pairwise distance descriptor for 6-AIH+ (aug-cc-pVDZ)

description: This data file contains the set of (nonequivalent) interatomic distance (R2) descriptors calculated between all pair of atoms of the protonated 6-azaindole molecule. The R2 descriptors are represented in vector form (size = 120) for each molecular configuration extracted from the 50 trajectory simulations. The rows of the dataset are sorted by simulation time and trajectory indices (1 to 50) in ascending order.
DOI: 10.6084/m9.figshare.19091399
title: Quantum chemical properties of 7-AIH+ (aug-cc-pVDZ)

description: Collection of quantum chemical properties calculated during the time evolution of the surface hopping dynamics simulations. The set of properties available include:<br><br>- Potential energy for the ground-state surface (S0)- Total energy of the system (Ekin + Epot)- Energy gaps between the different state surfaces (DE10, DE20, DE30, and DE21)<br>- Oscillator strength for electronic transitions (f_01, f_02, and f_03)<br>- Population of each state (Pop0, Pop1, Pop2, and Pop3)<br>- Kinetic energies of each atom<br><br>In addition, there is one column with the trajectory identifier (TRAJ = {1..50}) and another column with the time line of the NAMD simulation. Two binary columns were also added to identify the hopping points between states (Hops_S21 and Hops_S32).
DOI: 10.5519/qd.qxolonmg
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (183 records)