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60 results for “Density functional theory”
Supplementary Data for "Identifying Promising Metal−Organic Frameworks for Heterogeneous Catalysis via High-Throughput Periodic Density Functional Theory"
<p>Supplementary data to accompany:</p> <p>A.S. Rosen, J.M. Notestein, R.Q. Snurr. "Identifying Promising Metal-Organic Frameworks for Heterogeneous Catalysis via High-Throughput Periodic Density Functional Theory", J. Comput. Chem (2019). DOI: 10.1002/jcc.25787</p>
Supplementary Data for: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation
<p>Additional Data for the research paper titled: Benchmark of density functional theory in the prediction of chemical shielding anisotropies for anisotropic NMR based structural elucidation.</p> <p>Anisotropy Benchmark for Carbon NS372:</p> <ul> <li>Chemical Shielding Tensor for the molecules in the NS372 test set for carbon (XLSX)</li> <li>Coordinate files for the molcules of the NS372 test set that contained carbon (in NS372-Carbon-COORD-Files.zip)</li> </ul> <p>DFT Benchmark for RCSA for Natural Products:</p> <ul> <li>Chemical Shielding Tensor used for the RCSA analysis of 6 Natural Products (CSV)</li> <li>Turbomole Input and Ouput files for the DFT calculation of the natural products (in RAW_DATA_for_RCSA_Analysis.zip)</li> <li>ConArch+ Input and Ouput files for the RCSA analysis using (in RAW_DATA_for_RCSA_Analysis.zip)</li> <li>Coordinate files used for the RCSA analysis (in RAW_DATA_for_RCSA_Analysis.zip)</li> </ul> <p> </p>
bromate incorporation in calcium carbonates - density functional theory data
<p>Dataset relating to publication on bromate incorporation in calcium carbonate phases calcite and aragonite, by SDM, DF, and RGC. Configurations generated using Site Occupancy Disorder code and structural optimisation carried out within the density functional theory. </p>
Dataset1 for "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian"
<p>Supporting data for the paper "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian". </p> <p>Contains atomic structures and Hamiltonian matrices of monolayer graphene, monolayer MoS<sub>2</sub>, bilayer graphene and bilayer bismuthene.</p> <p>Detailed descriptions about the format of data and instructions on how to reproduce the results in the paper can be found in README.md.</p>
Dataset2 for "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian"
<p>Supporting data for the paper "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian". </p> <p>Contains atomic structures and Hamiltonian matrices of bilayer bismuth selenide. </p> <p>Detailed descriptions about the format of data and instructions on how to reproduce the results in the paper can be found in README.md.</p>
Dataset3 for "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian"
<p>Supporting data for the paper "General framework for E(3)-equivariant neural network representation of density functional theory Hamiltonian". </p> <p>Contains atomic structures and Hamiltonian matrices of bilayer bismuth telluride. </p> <p>Detailed descriptions about the format of data and instructions on how to reproduce the results in the paper can be found in README.md.</p>
Kinetics of N2 Release from Diazo Compounds: A Combined Machine Learning-Density Functional Theory Study
<p>Total potential (E) and Thermal correction to Gibbs Free Energies obtained using SMD/M06-2X/def2-TZVP//SMD/M06-2X/6-31G(d) level of theory in dichloroethane and Cartesian coordinates for all of the calculated structures.</p> <p>dataset</p> <p>Python Machine Learning Script</p> <p> </p>
Stable and accurate orbital-free density functional theory powered by machine learning
Open the record for dataset details and reuse information.
Data and Scripts for "Real-Time Time-Dependent Density Functional Theory Implementation of Electronic Circular Dichroism Applied to Nanoscale Metal-Organic Clusters"
<p>The xyz files were used for the ECD calculation in the paper :https://arxiv.org/abs/2007.08560<br> gsrun.py: ground-state calculation<br> td_calc.py: time -propagation for ECD<br> cdspecX.py: get rotatory strength for plotting</p>
Phonons from Density-Functional Perturbation Theory using the All-Electron Full-Potential Linearized Augmented Plane-Wave Method FLEUR
<p>The archive files contain the input and result files for the corresponding publication in IOP Electronic Structure - Technical Notes, as well as a short python script to plot them.</p>
Movies for charge densities and POSCAR files for the paper: Revealing Symmetry-broken Superconducting Configurations by Density Functional Theory
Open the record for dataset details and reuse information.
Dataset for deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation
<p>Dataset files of atomic structures and Hamiltonian matrices of graphene, MoS<sub>2</sub>, bilayer graphene and bilayer bismuthene.</p> <p>Please note that the DFT results in this dataset were calculated using OpenMX. This means that if you want to use a DeepH model trained on this dataset to calculate properties, you need to use the <a href="https://github.com/mzjb/overlap-only-OpenMX">overlap calculated using OpenMX</a>. The orbital information required for overlap calculations can be found in the <a href="https://www.nature.com/articles/s43588-022-00265-6">paper</a>.</p>
Comparing the compression behavior of the antiperovskites CePt3Si, CePt3B, and YPt3B from combined X-ray diffraction experiments and density functional theory
<p>DFT data for the paper:</p> <p><strong>Comparing the compression behavior of the antiperovskites CePt3Si, CePt3B, and YPt3B from combined X-ray diffraction experiments and density functional theory</strong></p> <p><em>Emma Ehrenreich-Petersen (a) , Morten B. Nielsen (a,b) , Davide Ceresoli (c), Martin Ottesen (a) , Paraskevas Parisiades (d) , Martin Bremholm (a)</em><br><br>(a) Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, 8000, Aarhus C, Denmark<br>(b) Danish Technological Institute, Kongsvang Allé 29, 8000, Aarhus C, Denmark<br>(c) Consiglio Nazionale delle Ricerche - Istituto di Scienze e Tecnologie Chimiche “G. Natta” (CNR-SCITEC), via Golgi 19, 20133, Milano, Italy<br>(d) Sorbonne Université, Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie, CNRS/MNHN/IRD (UMR 7590), 4 Place Jussieu, 75005, Paris, France</p>
Research data for: "Band Structure Interpolation using Optimized Local Orbitals from Linear-Scaling Density-Functional Theory"
<p>This file was created by Laura E. Ratcliff on 23rd March 2018. It contains the input files employed for the ONETEP and CASTEP calculations in the above publication.</p> <p>Directory Listing:</p> <p>castep/</p> <p>Contains the input files used to generate the CASTEP reference data.</p> <p>onetep/</p> <p>Contains the input files used to generate all of the ONETEP data, where filenames are labelled with the number of repeat CNT units, val (cond) indicates a valence (conduction) calculation and the suffixes follow a similar labelling convention to that employed in the manuscript.</p>
Multihole water oxidation catalysis on hematite photoanodes revealed by operando spectroelectrochemistry and density functional theory
<p>Water oxidation is the key kinetic bottleneck of photoelectrochemical devices for fuel synthesis. Despite advances in the identification of intermediates, elucidating the catalytic mechanism of this multi-redox reaction on metal-oxide photoanodes remains a significant experimental and theoretical challenge. Here we report an experimental analysis of water oxidation kinetics on four widely studied metal oxides, focusing particularly upon hematite. We observe that hematite is able to access a reaction mechanism third order in surface hole density, assigned to equilibration between three surface holes and M(OH)-O-M(OH) sites. This reaction exhibits a remarkably low activation energy (E<sub>a</sub> ~ 60 meV). Density functional theory is employed to determine the energetics of charge accumulation and O-O bond formation on a model hematite 110 surface. The proposed mechanism shows parallels with the function of oxygen evolving complex of photosystem II, and provides new insights to the mechanism of heterogeneous water oxidation on a metal oxide surface.</p>
Beyond the mean-field approximation for pair correlations in classical density functional theory: reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT. JCP 2024
<p>All DFT calculations and molecular simulation data in the publication.</p>
molybdenum and sulfur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: density functional theory data
<p>Provided here are density functional theory research datasets generated using the Vienna Ab Initio Simulation Package. Data relates to publication in Chemical Geology, entitled, Molybdenum and sulfur incorporation as oxyanion substitutional impurities in calcium carbonate minerals: A computational investigation. By Scott D Midgley, James O Taylor, Dominik Fleitmann, Ricardo Grau-Crespo. </p> <p>We include here final geometries in .cif format, as well as full OUTCAR files generated in VASP. Using this file, readers can access all details of the DFT simulations reported. </p>
Supporting Materials for Modeling Multicomponent Gas Adsorption in Nanoporous Materials with Two Versions of Nonlocal Classical Density Functional Theory
<p>This web page archives the simulation input and output used in RASPA related to the publication. Please visit the GitHub repository (https://github.com/MusenZhou/GPU-accelerated-cDFT) and contact Jianzhong Wu (jwu@engr.ucr.edu) and Musen Zhou (mzhou035@ucr.edu) if interested in cDFT code.</p>
Fig. 4 in Density functional theory study on the coupling and reactions of diferuloylputrescine as a lignin monomer
Fig. 4. Gibbs free energies of reaction for radical coupling to form quinone methides and rearomatization for cross-coupled diferuloylputrescine-coniferyl alcohol dimers.
Fig. 3 in Density functional theory study on the coupling and reactions of diferuloylputrescine as a lignin monomer
Fig. 3. Gibbs free energies of reaction for radical coupling to form quinone methides and rearomatization for homo-coupled diferuloylputrescine dimers.
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Allen Brain Atlas
Allen Brain Atlas is an Allen Institute collection of brain map atlases, datasets, APIs, and analysis tools covering mouse, human, and non-human primate brain resources.
Annotated Behaviour and Observability Dataset (ABODe)
ABODe is a University of Edinburgh DataShare dataset for behavior classification in group-housed mice using home-cage video, identities, bounding boxes, ground-plate positions, and annotator labels.
DANDI Archive for NWB datasets
DANDI is a BRAIN Initiative archive for publishing and sharing neurophysiology data, including electrophysiology, optophysiology, and behavioral data packaged as NWB and related standards.
International Brain Laboratory public data
The International Brain Laboratory public data releases expose standardized mouse decision-making experiments, including Neuropixels recordings, widefield calcium imaging, behavior, and session metadata accessed through the ONE API.
OpenNeuro
OpenNeuro is a free, open platform for sharing neuroimaging datasets, with public search, dataset pages, and download paths for web, S3, DataLad, and the OpenNeuro CLI.